IMP logo
IMP Reference Guide  2.11.0
The Integrative Modeling Platform
atom/__init__.py
1 # This file was automatically generated by SWIG (http://www.swig.org).
2 # Version 3.0.10
3 #
4 # Do not make changes to this file unless you know what you are doing--modify
5 # the SWIG interface file instead.
6 
7 # This wrapper is part of IMP,
8 # Copyright 2007-2019 IMP Inventors. All rights reserved.
9 
10 from __future__ import print_function, division, absolute_import
11 
12 
13 
14 
15 from sys import version_info as _swig_python_version_info
16 if _swig_python_version_info >= (2, 7, 0):
17  def swig_import_helper():
18  import importlib
19  pkg = __name__.rpartition('.')[0]
20  mname = '.'.join((pkg, '_IMP_atom')).lstrip('.')
21  try:
22  return importlib.import_module(mname)
23  except ImportError:
24  return importlib.import_module('_IMP_atom')
25  _IMP_atom = swig_import_helper()
26  del swig_import_helper
27 elif _swig_python_version_info >= (2, 6, 0):
28  def swig_import_helper():
29  from os.path import dirname
30  import imp
31  fp = None
32  try:
33  fp, pathname, description = imp.find_module('_IMP_atom', [dirname(__file__)])
34  except ImportError:
35  import _IMP_atom
36  return _IMP_atom
37  if fp is not None:
38  try:
39  _mod = imp.load_module('_IMP_atom', fp, pathname, description)
40  finally:
41  fp.close()
42  return _mod
43  _IMP_atom = swig_import_helper()
44  del swig_import_helper
45 else:
46  import _IMP_atom
47 del _swig_python_version_info
48 try:
49  _swig_property = property
50 except NameError:
51  pass # Python < 2.2 doesn't have 'property'.
52 
53 try:
54  import builtins as __builtin__
55 except ImportError:
56  import __builtin__
57 
58 def _swig_setattr_nondynamic(self, class_type, name, value, static=1):
59  if (name == "thisown"):
60  return self.this.own(value)
61  if (name == "this"):
62  if type(value).__name__ == 'SwigPyObject':
63  self.__dict__[name] = value
64  return
65  method = class_type.__swig_setmethods__.get(name, None)
66  if method:
67  return method(self, value)
68  if (not static):
69  object.__setattr__(self, name, value)
70  else:
71  raise AttributeError("You cannot add attributes to %s" % self)
72 
73 
74 def _swig_setattr(self, class_type, name, value):
75  return _swig_setattr_nondynamic(self, class_type, name, value, 0)
76 
77 
78 def _swig_getattr(self, class_type, name):
79  if (name == "thisown"):
80  return self.this.own()
81  method = class_type.__swig_getmethods__.get(name, None)
82  if method:
83  return method(self)
84  raise AttributeError("'%s' object has no attribute '%s'" % (class_type.__name__, name))
85 
86 
87 def _swig_repr(self):
88  try:
89  strthis = "proxy of " + self.this.__repr__()
90  except __builtin__.Exception:
91  strthis = ""
92  return "<%s.%s; %s >" % (self.__class__.__module__, self.__class__.__name__, strthis,)
93 
94 
95 def _swig_setattr_nondynamic_method(set):
96  def set_attr(self, name, value):
97  if (name == "thisown"):
98  return self.this.own(value)
99  if hasattr(self, name) or (name == "this"):
100  set(self, name, value)
101  else:
102  raise AttributeError("You cannot add attributes to %s" % self)
103  return set_attr
104 
105 
106 try:
107  import weakref
108  weakref_proxy = weakref.proxy
109 except __builtin__.Exception:
110  weakref_proxy = lambda x: x
111 
112 
113 class IMP_ATOM_SwigPyIterator(object):
114  """Proxy of C++ swig::IMP_ATOM_SwigPyIterator class."""
115 
116  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
117 
118  def __init__(self, *args, **kwargs):
119  raise AttributeError("No constructor defined - class is abstract")
120  __repr__ = _swig_repr
121  __swig_destroy__ = _IMP_atom.delete_IMP_ATOM_SwigPyIterator
122  __del__ = lambda self: None
123 
124  def value(self):
125  """value(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
126  return _IMP_atom.IMP_ATOM_SwigPyIterator_value(self)
127 
128 
129  def incr(self, n=1):
130  """
131  incr(IMP_ATOM_SwigPyIterator self, size_t n=1) -> IMP_ATOM_SwigPyIterator
132  incr(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator
133  """
134  return _IMP_atom.IMP_ATOM_SwigPyIterator_incr(self, n)
135 
136 
137  def decr(self, n=1):
138  """
139  decr(IMP_ATOM_SwigPyIterator self, size_t n=1) -> IMP_ATOM_SwigPyIterator
140  decr(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator
141  """
142  return _IMP_atom.IMP_ATOM_SwigPyIterator_decr(self, n)
143 
144 
145  def distance(self, x):
146  """distance(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> ptrdiff_t"""
147  return _IMP_atom.IMP_ATOM_SwigPyIterator_distance(self, x)
148 
149 
150  def equal(self, x):
151  """equal(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
152  return _IMP_atom.IMP_ATOM_SwigPyIterator_equal(self, x)
153 
154 
155  def copy(self):
156  """copy(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator"""
157  return _IMP_atom.IMP_ATOM_SwigPyIterator_copy(self)
158 
159 
160  def next(self):
161  """next(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
162  return _IMP_atom.IMP_ATOM_SwigPyIterator_next(self)
163 
164 
165  def __next__(self):
166  """__next__(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
167  return _IMP_atom.IMP_ATOM_SwigPyIterator___next__(self)
168 
169 
170  def previous(self):
171  """previous(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
172  return _IMP_atom.IMP_ATOM_SwigPyIterator_previous(self)
173 
174 
175  def advance(self, n):
176  """advance(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
177  return _IMP_atom.IMP_ATOM_SwigPyIterator_advance(self, n)
178 
179 
180  def __eq__(self, x):
181  """__eq__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
182  return _IMP_atom.IMP_ATOM_SwigPyIterator___eq__(self, x)
183 
184 
185  def __ne__(self, x):
186  """__ne__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
187  return _IMP_atom.IMP_ATOM_SwigPyIterator___ne__(self, x)
188 
189 
190  def __iadd__(self, n):
191  """__iadd__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
192  return _IMP_atom.IMP_ATOM_SwigPyIterator___iadd__(self, n)
193 
194 
195  def __isub__(self, n):
196  """__isub__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
197  return _IMP_atom.IMP_ATOM_SwigPyIterator___isub__(self, n)
198 
199 
200  def __add__(self, n):
201  """__add__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
202  return _IMP_atom.IMP_ATOM_SwigPyIterator___add__(self, n)
203 
204 
205  def __sub__(self, *args):
206  """
207  __sub__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator
208  __sub__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> ptrdiff_t
209  """
210  return _IMP_atom.IMP_ATOM_SwigPyIterator___sub__(self, *args)
211 
212  def __iter__(self):
213  return self
214 IMP_ATOM_SwigPyIterator_swigregister = _IMP_atom.IMP_ATOM_SwigPyIterator_swigregister
215 IMP_ATOM_SwigPyIterator_swigregister(IMP_ATOM_SwigPyIterator)
216 
217 
218 _value_types=[]
219 _object_types=[]
220 _raii_types=[]
221 _plural_types=[]
222 
223 IMP_DEBUG = _IMP_atom.IMP_DEBUG
224 IMP_RELEASE = _IMP_atom.IMP_RELEASE
225 IMP_SILENT = _IMP_atom.IMP_SILENT
226 IMP_PROGRESS = _IMP_atom.IMP_PROGRESS
227 IMP_TERSE = _IMP_atom.IMP_TERSE
228 IMP_VERBOSE = _IMP_atom.IMP_VERBOSE
229 IMP_MEMORY = _IMP_atom.IMP_MEMORY
230 IMP_NONE = _IMP_atom.IMP_NONE
231 IMP_USAGE = _IMP_atom.IMP_USAGE
232 IMP_INTERNAL = _IMP_atom.IMP_INTERNAL
233 IMP_KERNEL_HAS_LOG4CXX = _IMP_atom.IMP_KERNEL_HAS_LOG4CXX
234 IMP_COMPILER_HAS_AUTO = _IMP_atom.IMP_COMPILER_HAS_AUTO
235 IMP_COMPILER_HAS_DEBUG_VECTOR = _IMP_atom.IMP_COMPILER_HAS_DEBUG_VECTOR
236 IMP_COMPILER_HAS_UNIQUE_PTR = _IMP_atom.IMP_COMPILER_HAS_UNIQUE_PTR
237 IMP_KERNEL_HAS_BOOST_RANDOM = _IMP_atom.IMP_KERNEL_HAS_BOOST_RANDOM
238 IMP_KERNEL_HAS_NUMPY = _IMP_atom.IMP_KERNEL_HAS_NUMPY
239 IMP_KERNEL_HAS_GPERFTOOLS = _IMP_atom.IMP_KERNEL_HAS_GPERFTOOLS
240 IMP_KERNEL_HAS_TCMALLOC_HEAPCHECKER = _IMP_atom.IMP_KERNEL_HAS_TCMALLOC_HEAPCHECKER
241 IMP_KERNEL_HAS_TCMALLOC_HEAPPROFILER = _IMP_atom.IMP_KERNEL_HAS_TCMALLOC_HEAPPROFILER
242 IMPKERNEL_SHOW_WARNINGS = _IMP_atom.IMPKERNEL_SHOW_WARNINGS
243 
244 import sys
245 class _DirectorObjects(object):
246  """@internal Simple class to keep references to director objects
247  to prevent premature deletion."""
248  def __init__(self):
249  self._objects = []
250  def register(self, obj):
251  """Take a reference to a director object; will only work for
252  refcounted C++ classes"""
253  if hasattr(obj, 'get_ref_count'):
254  self._objects.append(obj)
255  def cleanup(self):
256  """Only drop our reference and allow cleanup by Python if no other
257  Python references exist (we hold 3 references: one in self._objects,
258  one in x, and one in the argument list for getrefcount) *and* no
259  other C++ references exist (the Python object always holds one)"""
260  objs = [x for x in self._objects if sys.getrefcount(x) > 3 \
261  or x.get_ref_count() > 1]
262 # Do in two steps so the references are kept until the end of the
263 # function (deleting references may trigger a fresh call to this method)
264  self._objects = objs
265  def get_object_count(self):
266  """Get number of director objects (useful for testing only)"""
267  return len(self._objects)
268 _director_objects = _DirectorObjects()
269 
270 class _ostream(object):
271  """Proxy of C++ std::ostream class."""
272 
273  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
274 
275  def __init__(self, *args, **kwargs):
276  raise AttributeError("No constructor defined")
277  __repr__ = _swig_repr
278 
279  def write(self, osa_buf):
280  """write(_ostream self, char const * osa_buf)"""
281  return _IMP_atom._ostream_write(self, osa_buf)
282 
283 _ostream_swigregister = _IMP_atom._ostream_swigregister
284 _ostream_swigregister(_ostream)
285 
286 IMP_COMPILER_HAS_OVERRIDE = _IMP_atom.IMP_COMPILER_HAS_OVERRIDE
287 IMP_COMPILER_HAS_FINAL = _IMP_atom.IMP_COMPILER_HAS_FINAL
288 IMP_HAS_NOEXCEPT = _IMP_atom.IMP_HAS_NOEXCEPT
289 IMP_C_OPEN_BINARY = _IMP_atom.IMP_C_OPEN_BINARY
290 import IMP
291 IMP_CGAL_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CGAL_HAS_BOOST_FILESYSTEM
292 IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS
293 IMP_CGAL_HAS_BOOST_RANDOM = _IMP_atom.IMP_CGAL_HAS_BOOST_RANDOM
294 IMP_CGAL_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CGAL_HAS_BOOST_SYSTEM
295 IMP_CGAL_HAS_NUMPY = _IMP_atom.IMP_CGAL_HAS_NUMPY
296 IMPCGAL_SHOW_WARNINGS = _IMP_atom.IMPCGAL_SHOW_WARNINGS
297 import IMP.cgal
298 IMP_ALGEBRA_HAS_IMP_CGAL = _IMP_atom.IMP_ALGEBRA_HAS_IMP_CGAL
299 IMP_ALGEBRA_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_FILESYSTEM
300 IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS
301 IMP_ALGEBRA_HAS_BOOST_RANDOM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_RANDOM
302 IMP_ALGEBRA_HAS_BOOST_SYSTEM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_SYSTEM
303 IMP_ALGEBRA_HAS_CGAL = _IMP_atom.IMP_ALGEBRA_HAS_CGAL
304 IMP_ALGEBRA_HAS_NUMPY = _IMP_atom.IMP_ALGEBRA_HAS_NUMPY
305 IMP_ALGEBRA_HAS_ANN = _IMP_atom.IMP_ALGEBRA_HAS_ANN
306 IMPALGEBRA_SHOW_WARNINGS = _IMP_atom.IMPALGEBRA_SHOW_WARNINGS
307 import IMP.algebra
308 IMP_DISPLAY_HAS_IMP_CGAL = _IMP_atom.IMP_DISPLAY_HAS_IMP_CGAL
309 IMP_DISPLAY_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_FILESYSTEM
310 IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS
311 IMP_DISPLAY_HAS_BOOST_RANDOM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_RANDOM
312 IMP_DISPLAY_HAS_BOOST_SYSTEM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_SYSTEM
313 IMP_DISPLAY_HAS_CGAL = _IMP_atom.IMP_DISPLAY_HAS_CGAL
314 IMP_DISPLAY_HAS_NUMPY = _IMP_atom.IMP_DISPLAY_HAS_NUMPY
315 IMPDISPLAY_SHOW_WARNINGS = _IMP_atom.IMPDISPLAY_SHOW_WARNINGS
316 import IMP.display
317 IMP_SCORE_FUNCTOR_HAS_IMP_CGAL = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_IMP_CGAL
318 IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM
319 IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS
320 IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM
321 IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM
322 IMP_SCORE_FUNCTOR_HAS_CGAL = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_CGAL
323 IMP_SCORE_FUNCTOR_HAS_HDF5 = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_HDF5
324 IMP_SCORE_FUNCTOR_HAS_NUMPY = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_NUMPY
325 IMPSCOREFUNCTOR_SHOW_WARNINGS = _IMP_atom.IMPSCOREFUNCTOR_SHOW_WARNINGS
326 import IMP.score_functor
327 IMP_CORE_HAS_IMP_CGAL = _IMP_atom.IMP_CORE_HAS_IMP_CGAL
328 IMP_CORE_HAS_IMP_KERNEL = _IMP_atom.IMP_CORE_HAS_IMP_KERNEL
329 IMP_CORE_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CORE_HAS_BOOST_FILESYSTEM
330 IMP_CORE_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CORE_HAS_BOOST_PROGRAMOPTIONS
331 IMP_CORE_HAS_BOOST_RANDOM = _IMP_atom.IMP_CORE_HAS_BOOST_RANDOM
332 IMP_CORE_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CORE_HAS_BOOST_SYSTEM
333 IMP_CORE_HAS_CGAL = _IMP_atom.IMP_CORE_HAS_CGAL
334 IMP_CORE_HAS_HDF5 = _IMP_atom.IMP_CORE_HAS_HDF5
335 IMP_CORE_HAS_NUMPY = _IMP_atom.IMP_CORE_HAS_NUMPY
336 IMPCORE_SHOW_WARNINGS = _IMP_atom.IMPCORE_SHOW_WARNINGS
337 import IMP.core
338 IMP_CONTAINER_HAS_IMP_ALGEBRA = _IMP_atom.IMP_CONTAINER_HAS_IMP_ALGEBRA
339 IMP_CONTAINER_HAS_IMP_CGAL = _IMP_atom.IMP_CONTAINER_HAS_IMP_CGAL
340 IMP_CONTAINER_HAS_IMP_DISPLAY = _IMP_atom.IMP_CONTAINER_HAS_IMP_DISPLAY
341 IMP_CONTAINER_HAS_IMP_KERNEL = _IMP_atom.IMP_CONTAINER_HAS_IMP_KERNEL
342 IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR = _IMP_atom.IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR
343 IMP_CONTAINER_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_FILESYSTEM
344 IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS
345 IMP_CONTAINER_HAS_BOOST_RANDOM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_RANDOM
346 IMP_CONTAINER_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_SYSTEM
347 IMP_CONTAINER_HAS_CGAL = _IMP_atom.IMP_CONTAINER_HAS_CGAL
348 IMP_CONTAINER_HAS_HDF5 = _IMP_atom.IMP_CONTAINER_HAS_HDF5
349 IMP_CONTAINER_HAS_NUMPY = _IMP_atom.IMP_CONTAINER_HAS_NUMPY
350 IMP_CONTAINER_HAS_PYTHON_IHM = _IMP_atom.IMP_CONTAINER_HAS_PYTHON_IHM
351 IMP_CONTAINER_HAS_GOOGLE_DENSE_HASH_MAP = _IMP_atom.IMP_CONTAINER_HAS_GOOGLE_DENSE_HASH_MAP
352 IMP_CONTAINER_HAS_ROBIN_MAP = _IMP_atom.IMP_CONTAINER_HAS_ROBIN_MAP
353 IMPCONTAINER_SHOW_WARNINGS = _IMP_atom.IMPCONTAINER_SHOW_WARNINGS
354 import IMP.container
355 IMP_ATOM_HAS_IMP_CGAL = _IMP_atom.IMP_ATOM_HAS_IMP_CGAL
356 IMP_ATOM_HAS_IMP_KERNEL = _IMP_atom.IMP_ATOM_HAS_IMP_KERNEL
357 IMP_ATOM_HAS_IMP_SCORE_FUNCTOR = _IMP_atom.IMP_ATOM_HAS_IMP_SCORE_FUNCTOR
358 IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS
359 IMP_ATOM_HAS_BOOST_RANDOM = _IMP_atom.IMP_ATOM_HAS_BOOST_RANDOM
360 IMP_ATOM_HAS_BOOST_REGEX = _IMP_atom.IMP_ATOM_HAS_BOOST_REGEX
361 IMP_ATOM_HAS_BOOST_SYSTEM = _IMP_atom.IMP_ATOM_HAS_BOOST_SYSTEM
362 IMP_ATOM_HAS_CGAL = _IMP_atom.IMP_ATOM_HAS_CGAL
363 IMP_ATOM_HAS_HDF5 = _IMP_atom.IMP_ATOM_HAS_HDF5
364 IMP_ATOM_HAS_NUMPY = _IMP_atom.IMP_ATOM_HAS_NUMPY
365 IMP_ATOM_HAS_PYTHON_IHM = _IMP_atom.IMP_ATOM_HAS_PYTHON_IHM
366 IMPATOM_SHOW_WARNINGS = _IMP_atom.IMPATOM_SHOW_WARNINGS
367 IMP_ATOM_TYPE_INDEX = _IMP_atom.IMP_ATOM_TYPE_INDEX
368 IMP_RESIDUE_TYPE_INDEX = _IMP_atom.IMP_RESIDUE_TYPE_INDEX
369 IMP_HIERARCHY_TYPE_INDEX = _IMP_atom.IMP_HIERARCHY_TYPE_INDEX
370 IMP_CHAIN_TYPE_INDEX = _IMP_atom.IMP_CHAIN_TYPE_INDEX
372  """Proxy of C++ IMP::internal::BoostDigraph<(IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex)> class."""
373 
374  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
375  __repr__ = _swig_repr
376 
377  def __init__(self):
378  """__init__(IMP::internal::BoostDigraph<(IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex)> self) -> HierarchyTree"""
379  this = _IMP_atom.new_HierarchyTree()
380  try:
381  self.this.append(this)
382  except __builtin__.Exception:
383  self.this = this
384 
385  def get_graph(self):
386  """get_graph(HierarchyTree self) -> IMP::atom::HierarchyTree const &"""
387  return _IMP_atom.HierarchyTree_get_graph(self)
388 
389 
390  def get_vertices(self):
391  """get_vertices(HierarchyTree self) -> IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptors"""
392  return _IMP_atom.HierarchyTree_get_vertices(self)
393 
394 
395  def get_vertex_name(self, i):
396  """get_vertex_name(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor i) -> Hierarchy"""
397  return _IMP_atom.HierarchyTree_get_vertex_name(self, i)
398 
399 
400  def get_in_neighbors(self, v):
401  """get_in_neighbors(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v) -> IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptors"""
402  return _IMP_atom.HierarchyTree_get_in_neighbors(self, v)
403 
404 
405  def get_out_neighbors(self, v):
406  """get_out_neighbors(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v) -> IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptors"""
407  return _IMP_atom.HierarchyTree_get_out_neighbors(self, v)
408 
409 
410  def show_graphviz(self, *args):
411  """
412  show_graphviz(HierarchyTree self, _ostream out)
413  show_graphviz(HierarchyTree self)
414  """
415  return _IMP_atom.HierarchyTree_show_graphviz(self, *args)
416 
417 
418  def get_graphviz_string(self):
419  """get_graphviz_string(HierarchyTree self) -> std::string"""
420  return _IMP_atom.HierarchyTree_get_graphviz_string(self)
421 
422 
423  def add_edge(self, v0, v1):
424  """add_edge(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v0, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v1)"""
425  return _IMP_atom.HierarchyTree_add_edge(self, v0, v1)
426 
427 
428  def add_vertex(self, l):
429  """add_vertex(HierarchyTree self, Hierarchy l) -> IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor"""
430  return _IMP_atom.HierarchyTree_add_vertex(self, l)
431 
432 
433  def remove_vertex(self, l):
434  """remove_vertex(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor l)"""
435  return _IMP_atom.HierarchyTree_remove_vertex(self, l)
436 
437  __swig_destroy__ = _IMP_atom.delete_HierarchyTree
438  __del__ = lambda self: None
439 HierarchyTree_swigregister = _IMP_atom.HierarchyTree_swigregister
440 HierarchyTree_swigregister(HierarchyTree)
441 
442 
443 _value_types.append("HierarchyTree")
444 
445 
446 _object_types.append("PDBSelector")
447 
448 
449 def _object_cast_to_PDBSelector(o):
450  """_object_cast_to_PDBSelector(Object o) -> PDBSelector"""
451  return _IMP_atom._object_cast_to_PDBSelector(o)
452 
453 def Angles(l=[]):
454  return [Angle(x) for x in l]
455 _plural_types.append("Angles")
456 
457 
458 _value_types.append("Angle")
459 
460 
461 def Atoms(l=[]):
462  return [Atom(x) for x in l]
463 _plural_types.append("Atoms")
464 
465 
466 _value_types.append("Atom")
467 
468 
469 def Bonds(l=[]):
470  return [Bond(x) for x in l]
471 _plural_types.append("Bonds")
472 
473 
474 _value_types.append("Bond")
475 
476 
477 def Bondeds(l=[]):
478  return [Bonded(x) for x in l]
479 _plural_types.append("Bondeds")
480 
481 
482 _value_types.append("Bonded")
483 
484 
485 def CHARMMAtomList(l=[]):
486  return [CHARMMAtom(x) for x in l]
487 _plural_types.append("CHARMMAtomList")
488 
489 
490 _value_types.append("CHARMMAtom")
491 
492 
493 def Chains(l=[]):
494  return [Chain(x) for x in l]
495 _plural_types.append("Chains")
496 
497 
498 _value_types.append("Chain")
499 
500 
501 def CenterOfMasses(l=[]):
502  return [CenterOfMass(x) for x in l]
503 _plural_types.append("CenterOfMasses")
504 
505 
506 _value_types.append("CenterOfMass")
507 
508 
509 def Chargeds(l=[]):
510  return [Charged(x) for x in l]
511 _plural_types.append("Chargeds")
512 
513 
514 _value_types.append("Charged")
515 
516 
517 def Diffusions(l=[]):
518  return [Diffusion(x) for x in l]
519 _plural_types.append("Diffusions")
520 
521 
522 _value_types.append("Diffusion")
523 
524 
525 def RigidBodyDiffusions(l=[]):
526  return [RigidBodyDiffusion(x) for x in l]
527 _plural_types.append("RigidBodyDiffusions")
528 
529 
530 _value_types.append("RigidBodyDiffusion")
531 
532 
533 def TAMDParticles(l=[]):
534  return [TAMDParticle(x) for x in l]
535 _plural_types.append("TAMDParticles")
536 
537 
538 _value_types.append("TAMDParticle")
539 
540 
541 def TAMDCentroids(l=[]):
542  return [TAMDCentroid(x) for x in l]
543 _plural_types.append("TAMDCentroids")
544 
545 
546 _value_types.append("TAMDCentroid")
547 
548 
549 def Dihedrals(l=[]):
550  return [Dihedral(x) for x in l]
551 _plural_types.append("Dihedrals")
552 
553 
554 _value_types.append("Dihedral")
555 
556 
557 def Domains(l=[]):
558  return [Domain(x) for x in l]
559 _plural_types.append("Domains")
560 
561 
562 _value_types.append("Domain")
563 
564 
565 def Fragments(l=[]):
566  return [Fragment(x) for x in l]
567 _plural_types.append("Fragments")
568 
569 
570 _value_types.append("Fragment")
571 
572 
573 def Hierarchies(l=[]):
574  return [Hierarchy(x) for x in l]
575 _plural_types.append("Hierarchies")
576 
577 
578 _value_types.append("Hierarchy")
579 
580 
581 def LennardJonesList(l=[]):
582  return [LennardJones(x) for x in l]
583 _plural_types.append("LennardJonesList")
584 
585 
586 _value_types.append("LennardJones")
587 
588 
589 def Masses(l=[]):
590  return [Mass(x) for x in l]
591 _plural_types.append("Masses")
592 
593 
594 _value_types.append("Mass")
595 
596 
597 def LinearVelocities(l=[]):
598  return [LinearVelocity(x) for x in l]
599 _plural_types.append("LinearVelocities")
600 
601 
602 _value_types.append("LinearVelocity")
603 
604 
605 def AngularVelocities(l=[]):
606  return [AngularVelocity(x) for x in l]
607 _plural_types.append("AngularVelocities")
608 
609 
610 _value_types.append("AngularVelocity")
611 
612 
613 def Molecules(l=[]):
614  return [Molecule(x) for x in l]
615 _plural_types.append("Molecules")
616 
617 
618 _value_types.append("Molecule")
619 
620 
621 def Residues(l=[]):
622  return [Residue(x) for x in l]
623 _plural_types.append("Residues")
624 
625 
626 _value_types.append("Residue")
627 
628 
629 def Representations(l=[]):
630  return [Representation(x) for x in l]
631 _plural_types.append("Representations")
632 
633 
634 _value_types.append("Representation")
635 
636 
637 def States(l=[]):
638  return [State(x) for x in l]
639 _plural_types.append("States")
640 
641 
642 _value_types.append("State")
643 
644 
645 def Copies(l=[]):
646  return [Copy(x) for x in l]
647 _plural_types.append("Copies")
648 
649 
650 _value_types.append("Copy")
651 
652 
653 def SecondaryStructureResidues(l=[]):
654  return [SecondaryStructureResidue(x) for x in l]
655 _plural_types.append("SecondaryStructureResidues")
656 
657 
658 _value_types.append("SecondaryStructureResidue")
659 
660 
661 def StructureSources(l=[]):
662  return [StructureSource(x) for x in l]
663 _plural_types.append("StructureSources")
664 
665 
666 _value_types.append("StructureSource")
667 
668 
669 _object_types.append("Simulator")
670 
671 
672 def _object_cast_to_Simulator(o):
673  """_object_cast_to_Simulator(Object o) -> Simulator"""
674  return _IMP_atom._object_cast_to_Simulator(o)
675 
676 _object_types.append("ATOMPDBSelector")
677 
678 
679 def _object_cast_to_ATOMPDBSelector(o):
680  """_object_cast_to_ATOMPDBSelector(Object o) -> ATOMPDBSelector"""
681  return _IMP_atom._object_cast_to_ATOMPDBSelector(o)
682 
683 _object_types.append("AllMol2Selector")
684 
685 
686 def _object_cast_to_AllMol2Selector(o):
687  """_object_cast_to_AllMol2Selector(Object o) -> AllMol2Selector"""
688  return _IMP_atom._object_cast_to_AllMol2Selector(o)
689 
690 _object_types.append("AllPDBSelector")
691 
692 
693 def _object_cast_to_AllPDBSelector(o):
694  """_object_cast_to_AllPDBSelector(Object o) -> AllPDBSelector"""
695  return _IMP_atom._object_cast_to_AllPDBSelector(o)
696 
697 _object_types.append("AndPDBSelector")
698 
699 
700 def _object_cast_to_AndPDBSelector(o):
701  """_object_cast_to_AndPDBSelector(Object o) -> AndPDBSelector"""
702  return _IMP_atom._object_cast_to_AndPDBSelector(o)
703 
704 _object_types.append("XorPDBSelector")
705 
706 
707 def _object_cast_to_XorPDBSelector(o):
708  """_object_cast_to_XorPDBSelector(Object o) -> XorPDBSelector"""
709  return _IMP_atom._object_cast_to_XorPDBSelector(o)
710 
711 _object_types.append("ResidueTypePDBSelector")
712 
713 
714 def _object_cast_to_ResidueTypePDBSelector(o):
715  """_object_cast_to_ResidueTypePDBSelector(Object o) -> ResidueTypePDBSelector"""
716  return _IMP_atom._object_cast_to_ResidueTypePDBSelector(o)
717 
718 _object_types.append("AtomTypePDBSelector")
719 
720 
721 def _object_cast_to_AtomTypePDBSelector(o):
722  """_object_cast_to_AtomTypePDBSelector(Object o) -> AtomTypePDBSelector"""
723  return _IMP_atom._object_cast_to_AtomTypePDBSelector(o)
724 
725 _object_types.append("AngleSingletonScore")
726 
727 
728 def _object_cast_to_AngleSingletonScore(o):
729  """_object_cast_to_AngleSingletonScore(Object o) -> AngleSingletonScore"""
730  return _IMP_atom._object_cast_to_AngleSingletonScore(o)
731 
732 _object_types.append("BondEndpointsRefiner")
733 
734 
735 def _object_cast_to_BondEndpointsRefiner(o):
736  """_object_cast_to_BondEndpointsRefiner(Object o) -> BondEndpointsRefiner"""
737  return _IMP_atom._object_cast_to_BondEndpointsRefiner(o)
738 
739 _object_types.append("BondPairContainer")
740 
741 
742 def _object_cast_to_BondPairContainer(o):
743  """_object_cast_to_BondPairContainer(Object o) -> BondPairContainer"""
744  return _IMP_atom._object_cast_to_BondPairContainer(o)
745 
746 _object_types.append("BondSingletonScore")
747 
748 
749 def _object_cast_to_BondSingletonScore(o):
750  """_object_cast_to_BondSingletonScore(Object o) -> BondSingletonScore"""
751  return _IMP_atom._object_cast_to_BondSingletonScore(o)
752 
753 _object_types.append("BondedPairFilter")
754 
755 
756 def _object_cast_to_BondedPairFilter(o):
757  """_object_cast_to_BondedPairFilter(Object o) -> BondedPairFilter"""
758  return _IMP_atom._object_cast_to_BondedPairFilter(o)
759 
760 _object_types.append("BrownianDynamics")
761 
762 
763 def _object_cast_to_BrownianDynamics(o):
764  """_object_cast_to_BrownianDynamics(Object o) -> BrownianDynamics"""
765  return _IMP_atom._object_cast_to_BrownianDynamics(o)
766 
767 _object_types.append("BrownianDynamicsTAMD")
768 
769 
770 def _object_cast_to_BrownianDynamicsTAMD(o):
771  """_object_cast_to_BrownianDynamicsTAMD(Object o) -> BrownianDynamicsTAMD"""
772  return _IMP_atom._object_cast_to_BrownianDynamicsTAMD(o)
773 
774 _object_types.append("CAlphaPDBSelector")
775 
776 
777 def _object_cast_to_CAlphaPDBSelector(o):
778  """_object_cast_to_CAlphaPDBSelector(Object o) -> CAlphaPDBSelector"""
779  return _IMP_atom._object_cast_to_CAlphaPDBSelector(o)
780 
781 _object_types.append("CBetaPDBSelector")
782 
783 
784 def _object_cast_to_CBetaPDBSelector(o):
785  """_object_cast_to_CBetaPDBSelector(Object o) -> CBetaPDBSelector"""
786  return _IMP_atom._object_cast_to_CBetaPDBSelector(o)
787 
788 _object_types.append("BackbonePDBSelector")
789 
790 
791 def _object_cast_to_BackbonePDBSelector(o):
792  """_object_cast_to_BackbonePDBSelector(Object o) -> BackbonePDBSelector"""
793  return _IMP_atom._object_cast_to_BackbonePDBSelector(o)
794 
795 _object_types.append("CHARMMParameters")
796 
797 
798 def _object_cast_to_CHARMMParameters(o):
799  """_object_cast_to_CHARMMParameters(Object o) -> CHARMMParameters"""
800  return _IMP_atom._object_cast_to_CHARMMParameters(o)
801 
802 _object_types.append("CHARMMResidueTopology")
803 
804 
805 def _object_cast_to_CHARMMResidueTopology(o):
806  """_object_cast_to_CHARMMResidueTopology(Object o) -> CHARMMResidueTopology"""
807  return _IMP_atom._object_cast_to_CHARMMResidueTopology(o)
808 
809 _object_types.append("CHARMMSegmentTopology")
810 
811 
812 def _object_cast_to_CHARMMSegmentTopology(o):
813  """_object_cast_to_CHARMMSegmentTopology(Object o) -> CHARMMSegmentTopology"""
814  return _IMP_atom._object_cast_to_CHARMMSegmentTopology(o)
815 
816 _object_types.append("CHARMMStereochemistryRestraint")
817 
818 
819 def _object_cast_to_CHARMMStereochemistryRestraint(o):
820  """_object_cast_to_CHARMMStereochemistryRestraint(Object o) -> CHARMMStereochemistryRestraint"""
821  return _IMP_atom._object_cast_to_CHARMMStereochemistryRestraint(o)
822 
823 _object_types.append("CHARMMTopology")
824 
825 
826 def _object_cast_to_CHARMMTopology(o):
827  """_object_cast_to_CHARMMTopology(Object o) -> CHARMMTopology"""
828  return _IMP_atom._object_cast_to_CHARMMTopology(o)
829 
830 _object_types.append("CPDBSelector")
831 
832 
833 def _object_cast_to_CPDBSelector(o):
834  """_object_cast_to_CPDBSelector(Object o) -> CPDBSelector"""
835  return _IMP_atom._object_cast_to_CPDBSelector(o)
836 
837 _object_types.append("ChainPDBSelector")
838 
839 
840 def _object_cast_to_ChainPDBSelector(o):
841  """_object_cast_to_ChainPDBSelector(Object o) -> ChainPDBSelector"""
842  return _IMP_atom._object_cast_to_ChainPDBSelector(o)
843 
844 _object_types.append("CoulombPairScore")
845 
846 
847 def _object_cast_to_CoulombPairScore(o):
848  """_object_cast_to_CoulombPairScore(Object o) -> CoulombPairScore"""
849  return _IMP_atom._object_cast_to_CoulombPairScore(o)
850 
851 _object_types.append("CoverBond")
852 
853 
854 def _object_cast_to_CoverBond(o):
855  """_object_cast_to_CoverBond(Object o) -> CoverBond"""
856  return _IMP_atom._object_cast_to_CoverBond(o)
857 
858 _object_types.append("DihedralSingletonScore")
859 
860 
861 def _object_cast_to_DihedralSingletonScore(o):
862  """_object_cast_to_DihedralSingletonScore(Object o) -> DihedralSingletonScore"""
863  return _IMP_atom._object_cast_to_DihedralSingletonScore(o)
864 
865 _object_types.append("DopePairScore")
866 
867 
868 def _object_cast_to_DopePairScore(o):
869  """_object_cast_to_DopePairScore(Object o) -> DopePairScore"""
870  return _IMP_atom._object_cast_to_DopePairScore(o)
871 
872 _object_types.append("OrientedSoapPairScore")
873 
874 
875 def _object_cast_to_OrientedSoapPairScore(o):
876  """_object_cast_to_OrientedSoapPairScore(Object o) -> OrientedSoapPairScore"""
877  return _IMP_atom._object_cast_to_OrientedSoapPairScore(o)
878 
879 _object_types.append("EzRestraint")
880 
881 
882 def _object_cast_to_EzRestraint(o):
883  """_object_cast_to_EzRestraint(Object o) -> EzRestraint"""
884  return _IMP_atom._object_cast_to_EzRestraint(o)
885 
886 _object_types.append("ForceFieldParameters")
887 
888 
889 def _object_cast_to_ForceFieldParameters(o):
890  """_object_cast_to_ForceFieldParameters(Object o) -> ForceFieldParameters"""
891  return _IMP_atom._object_cast_to_ForceFieldParameters(o)
892 
893 _object_types.append("ForceSwitch")
894 
895 
896 def _object_cast_to_ForceSwitch(o):
897  """_object_cast_to_ForceSwitch(Object o) -> ForceSwitch"""
898  return _IMP_atom._object_cast_to_ForceSwitch(o)
899 
900 _object_types.append("HydrogenPDBSelector")
901 
902 
903 def _object_cast_to_HydrogenPDBSelector(o):
904  """_object_cast_to_HydrogenPDBSelector(Object o) -> HydrogenPDBSelector"""
905  return _IMP_atom._object_cast_to_HydrogenPDBSelector(o)
906 
907 _object_types.append("ImproperSingletonScore")
908 
909 
910 def _object_cast_to_ImproperSingletonScore(o):
911  """_object_cast_to_ImproperSingletonScore(Object o) -> ImproperSingletonScore"""
912  return _IMP_atom._object_cast_to_ImproperSingletonScore(o)
913 
914 _object_types.append("LennardJonesPairScore")
915 
916 
917 def _object_cast_to_LennardJonesPairScore(o):
918  """_object_cast_to_LennardJonesPairScore(Object o) -> LennardJonesPairScore"""
919  return _IMP_atom._object_cast_to_LennardJonesPairScore(o)
920 
921 _object_types.append("Mol2Selector")
922 
923 
924 def _object_cast_to_Mol2Selector(o):
925  """_object_cast_to_Mol2Selector(Object o) -> Mol2Selector"""
926  return _IMP_atom._object_cast_to_Mol2Selector(o)
927 
928 _object_types.append("MolecularDynamics")
929 
930 
931 def _object_cast_to_MolecularDynamics(o):
932  """_object_cast_to_MolecularDynamics(Object o) -> MolecularDynamics"""
933  return _IMP_atom._object_cast_to_MolecularDynamics(o)
934 
935 _object_types.append("NPDBSelector")
936 
937 
938 def _object_cast_to_NPDBSelector(o):
939  """_object_cast_to_NPDBSelector(Object o) -> NPDBSelector"""
940  return _IMP_atom._object_cast_to_NPDBSelector(o)
941 
942 _object_types.append("NonAlternativePDBSelector")
943 
944 
945 def _object_cast_to_NonAlternativePDBSelector(o):
946  """_object_cast_to_NonAlternativePDBSelector(Object o) -> NonAlternativePDBSelector"""
947  return _IMP_atom._object_cast_to_NonAlternativePDBSelector(o)
948 
949 _object_types.append("NonHydrogenMol2Selector")
950 
951 
952 def _object_cast_to_NonHydrogenMol2Selector(o):
953  """_object_cast_to_NonHydrogenMol2Selector(Object o) -> NonHydrogenMol2Selector"""
954  return _IMP_atom._object_cast_to_NonHydrogenMol2Selector(o)
955 
956 _object_types.append("NonHydrogenPDBSelector")
957 
958 
959 def _object_cast_to_NonHydrogenPDBSelector(o):
960  """_object_cast_to_NonHydrogenPDBSelector(Object o) -> NonHydrogenPDBSelector"""
961  return _IMP_atom._object_cast_to_NonHydrogenPDBSelector(o)
962 
963 _object_types.append("NonWaterNonHydrogenPDBSelector")
964 
965 
966 def _object_cast_to_NonWaterNonHydrogenPDBSelector(o):
967  """_object_cast_to_NonWaterNonHydrogenPDBSelector(Object o) -> NonWaterNonHydrogenPDBSelector"""
968  return _IMP_atom._object_cast_to_NonWaterNonHydrogenPDBSelector(o)
969 
970 _object_types.append("NonWaterPDBSelector")
971 
972 
973 def _object_cast_to_NonWaterPDBSelector(o):
974  """_object_cast_to_NonWaterPDBSelector(Object o) -> NonWaterPDBSelector"""
975  return _IMP_atom._object_cast_to_NonWaterPDBSelector(o)
976 
977 _object_types.append("NotPDBSelector")
978 
979 
980 def _object_cast_to_NotPDBSelector(o):
981  """_object_cast_to_NotPDBSelector(Object o) -> NotPDBSelector"""
982  return _IMP_atom._object_cast_to_NotPDBSelector(o)
983 
984 _object_types.append("OrPDBSelector")
985 
986 
987 def _object_cast_to_OrPDBSelector(o):
988  """_object_cast_to_OrPDBSelector(Object o) -> OrPDBSelector"""
989  return _IMP_atom._object_cast_to_OrPDBSelector(o)
990 
991 _object_types.append("PPDBSelector")
992 
993 
994 def _object_cast_to_PPDBSelector(o):
995  """_object_cast_to_PPDBSelector(Object o) -> PPDBSelector"""
996  return _IMP_atom._object_cast_to_PPDBSelector(o)
997 
998 _object_types.append("ProteinLigandAtomPairScore")
999 
1000 
1001 def _object_cast_to_ProteinLigandAtomPairScore(o):
1002  """_object_cast_to_ProteinLigandAtomPairScore(Object o) -> ProteinLigandAtomPairScore"""
1003  return _IMP_atom._object_cast_to_ProteinLigandAtomPairScore(o)
1004 
1005 _object_types.append("ProteinLigandRestraint")
1006 
1007 
1008 def _object_cast_to_ProteinLigandRestraint(o):
1009  """_object_cast_to_ProteinLigandRestraint(Object o) -> ProteinLigandRestraint"""
1010  return _IMP_atom._object_cast_to_ProteinLigandRestraint(o)
1011 
1012 _object_types.append("SameResiduePairFilter")
1013 
1014 
1015 def _object_cast_to_SameResiduePairFilter(o):
1016  """_object_cast_to_SameResiduePairFilter(Object o) -> SameResiduePairFilter"""
1017  return _IMP_atom._object_cast_to_SameResiduePairFilter(o)
1018 
1019 _object_types.append("SoapPairFilter")
1020 
1021 
1022 def _object_cast_to_SoapPairFilter(o):
1023  """_object_cast_to_SoapPairFilter(Object o) -> SoapPairFilter"""
1024  return _IMP_atom._object_cast_to_SoapPairFilter(o)
1025 
1026 _object_types.append("SmoothingFunction")
1027 
1028 
1029 def _object_cast_to_SmoothingFunction(o):
1030  """_object_cast_to_SmoothingFunction(Object o) -> SmoothingFunction"""
1031  return _IMP_atom._object_cast_to_SmoothingFunction(o)
1032 
1033 _object_types.append("StereochemistryPairFilter")
1034 
1035 
1036 def _object_cast_to_StereochemistryPairFilter(o):
1037  """_object_cast_to_StereochemistryPairFilter(Object o) -> StereochemistryPairFilter"""
1038  return _IMP_atom._object_cast_to_StereochemistryPairFilter(o)
1039 
1040 _object_types.append("VelocityScalingOptimizerState")
1041 
1042 
1043 def _object_cast_to_VelocityScalingOptimizerState(o):
1044  """_object_cast_to_VelocityScalingOptimizerState(Object o) -> VelocityScalingOptimizerState"""
1045  return _IMP_atom._object_cast_to_VelocityScalingOptimizerState(o)
1046 
1047 _object_types.append("WaterPDBSelector")
1048 
1049 
1050 def _object_cast_to_WaterPDBSelector(o):
1051  """_object_cast_to_WaterPDBSelector(Object o) -> WaterPDBSelector"""
1052  return _IMP_atom._object_cast_to_WaterPDBSelector(o)
1053 
1054 _object_types.append("WritePDBOptimizerState")
1055 
1056 
1057 def _object_cast_to_WritePDBOptimizerState(o):
1058  """_object_cast_to_WritePDBOptimizerState(Object o) -> WritePDBOptimizerState"""
1059  return _IMP_atom._object_cast_to_WritePDBOptimizerState(o)
1060 
1061 AtomTypes=list
1062 _plural_types.append("AtomTypes")
1063 _value_types.append("AtomType")
1064 
1065 
1066 CHARMMAtomTopologies=list
1067 _plural_types.append("CHARMMAtomTopologies")
1068 _value_types.append("CHARMMAtomTopology")
1069 
1070 
1071 CHARMMBondEndpoints=list
1072 _plural_types.append("CHARMMBondEndpoints")
1073 _value_types.append("CHARMMBondEndpoint")
1074 
1075 
1076 CHARMMBondParametersList=list
1077 _plural_types.append("CHARMMBondParametersList")
1078 _value_types.append("CHARMMBondParameters")
1079 
1080 
1081 CHARMMDihedralParametersList=list
1082 _plural_types.append("CHARMMDihedralParametersList")
1083 _value_types.append("CHARMMDihedralParameters")
1084 
1085 
1086 _object_types.append("CHARMMIdealResidueTopology")
1087 
1088 
1089 def _object_cast_to_CHARMMIdealResidueTopology(o):
1090  """_object_cast_to_CHARMMIdealResidueTopology(Object o) -> CHARMMIdealResidueTopology"""
1091  return _IMP_atom._object_cast_to_CHARMMIdealResidueTopology(o)
1092 
1093 CHARMMInternalCoordinates=list
1094 _plural_types.append("CHARMMInternalCoordinates")
1095 _value_types.append("CHARMMInternalCoordinate")
1096 
1097 
1098 _object_types.append("CHARMMPatch")
1099 
1100 
1101 def _object_cast_to_CHARMMPatch(o):
1102  """_object_cast_to_CHARMMPatch(Object o) -> CHARMMPatch"""
1103  return _IMP_atom._object_cast_to_CHARMMPatch(o)
1104 
1105 _object_types.append("CHARMMResidueTopologyBase")
1106 
1107 
1108 def _object_cast_to_CHARMMResidueTopologyBase(o):
1109  """_object_cast_to_CHARMMResidueTopologyBase(Object o) -> CHARMMResidueTopologyBase"""
1110  return _IMP_atom._object_cast_to_CHARMMResidueTopologyBase(o)
1111 
1112 ResidueTypes=list
1113 _plural_types.append("ResidueTypes")
1114 _value_types.append("ResidueType")
1115 
1116 
1117 ChainTypes=list
1118 _plural_types.append("ChainTypes")
1119 _value_types.append("ChainType")
1120 
1121 
1122 Selections=list
1123 _plural_types.append("Selections")
1124 _value_types.append("Selection")
1125 
1126 
1127 _object_types.append("RemoveRigidMotionOptimizerState")
1128 
1129 
1130 def _object_cast_to_RemoveRigidMotionOptimizerState(o):
1131  """_object_cast_to_RemoveRigidMotionOptimizerState(Object o) -> RemoveRigidMotionOptimizerState"""
1132  return _IMP_atom._object_cast_to_RemoveRigidMotionOptimizerState(o)
1133 
1134 _object_types.append("BerendsenThermostatOptimizerState")
1135 
1136 
1137 def _object_cast_to_BerendsenThermostatOptimizerState(o):
1138  """_object_cast_to_BerendsenThermostatOptimizerState(Object o) -> BerendsenThermostatOptimizerState"""
1139  return _IMP_atom._object_cast_to_BerendsenThermostatOptimizerState(o)
1140 
1141 _object_types.append("LangevinThermostatOptimizerState")
1142 
1143 
1144 def _object_cast_to_LangevinThermostatOptimizerState(o):
1145  """_object_cast_to_LangevinThermostatOptimizerState(Object o) -> LangevinThermostatOptimizerState"""
1146  return _IMP_atom._object_cast_to_LangevinThermostatOptimizerState(o)
1147 
1148 _object_types.append("SelectionGeometry")
1149 
1150 
1151 def _object_cast_to_SelectionGeometry(o):
1152  """_object_cast_to_SelectionGeometry(Object o) -> SelectionGeometry"""
1153  return _IMP_atom._object_cast_to_SelectionGeometry(o)
1154 
1155 _object_types.append("HierarchyGeometry")
1156 
1157 
1158 def _object_cast_to_HierarchyGeometry(o):
1159  """_object_cast_to_HierarchyGeometry(Object o) -> HierarchyGeometry"""
1160  return _IMP_atom._object_cast_to_HierarchyGeometry(o)
1161 
1162 _object_types.append("HierarchiesGeometry")
1163 
1164 
1165 def _object_cast_to_HierarchiesGeometry(o):
1166  """_object_cast_to_HierarchiesGeometry(Object o) -> HierarchiesGeometry"""
1167  return _IMP_atom._object_cast_to_HierarchiesGeometry(o)
1168 
1169 _object_types.append("BondGeometry")
1170 
1171 
1172 def _object_cast_to_BondGeometry(o):
1173  """_object_cast_to_BondGeometry(Object o) -> BondGeometry"""
1174  return _IMP_atom._object_cast_to_BondGeometry(o)
1175 
1176 _object_types.append("BondsGeometry")
1177 
1178 
1179 def _object_cast_to_BondsGeometry(o):
1180  """_object_cast_to_BondsGeometry(Object o) -> BondsGeometry"""
1181  return _IMP_atom._object_cast_to_BondsGeometry(o)
1182 
1183 _object_types.append("CAAngleRestraint")
1184 
1185 
1186 def _object_cast_to_CAAngleRestraint(o):
1187  """_object_cast_to_CAAngleRestraint(Object o) -> CAAngleRestraint"""
1188  return _IMP_atom._object_cast_to_CAAngleRestraint(o)
1189 
1190 _object_types.append("CADihedralRestraint")
1191 
1192 
1193 def _object_cast_to_CADihedralRestraint(o):
1194  """_object_cast_to_CADihedralRestraint(Object o) -> CADihedralRestraint"""
1195  return _IMP_atom._object_cast_to_CADihedralRestraint(o)
1196 
1197 _object_types.append("HelixRestraint")
1198 
1199 
1200 def _object_cast_to_HelixRestraint(o):
1201  """_object_cast_to_HelixRestraint(Object o) -> HelixRestraint"""
1202  return _IMP_atom._object_cast_to_HelixRestraint(o)
1203 
1204 CHARMMDihedrals=list
1205 _plural_types.append("CHARMMDihedrals")
1206 _value_types.append("CHARMMDihedral")
1207 
1208 
1209 CHARMMBonds=list
1210 _plural_types.append("CHARMMBonds")
1211 _value_types.append("CHARMMBond")
1212 
1213 
1214 CHARMMAngles=list
1215 _plural_types.append("CHARMMAngles")
1216 _value_types.append("CHARMMAngle")
1217 
1218 class Bond(IMP.Decorator):
1219  """Proxy of C++ IMP::atom::Bond class."""
1220 
1221  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
1222 
1223  def __init__(self, *args):
1224  """
1225  __init__(IMP::atom::Bond self) -> Bond
1226  __init__(IMP::atom::Bond self, Model m, ParticleIndex id) -> Bond
1227  __init__(IMP::atom::Bond self, _ParticleAdaptor d) -> Bond
1228  """
1229  this = _IMP_atom.new_Bond(*args)
1230  try:
1231  self.this.append(this)
1232  except __builtin__.Exception:
1233  self.this = this
1234 
1235  def show(self, *args):
1236  """
1237  show(Bond self, _ostream out)
1238  show(Bond self)
1239  """
1240  return _IMP_atom.Bond_show(self, *args)
1241 
1242 
1243  def get_is_setup(*args):
1244  """
1245  get_is_setup(_ParticleAdaptor p) -> bool
1246  get_is_setup(Model m, ParticleIndex pi) -> bool
1247  """
1248  return _IMP_atom.Bond_get_is_setup(*args)
1249 
1250  get_is_setup = staticmethod(get_is_setup)
1251  UNKNOWN = _IMP_atom.Bond_UNKNOWN
1252  NONBIOLOGICAL = _IMP_atom.Bond_NONBIOLOGICAL
1253  SINGLE = _IMP_atom.Bond_SINGLE
1254  DOUBLE = _IMP_atom.Bond_DOUBLE
1255  TRIPLE = _IMP_atom.Bond_TRIPLE
1256  HYDROGEN = _IMP_atom.Bond_HYDROGEN
1257  SALT = _IMP_atom.Bond_SALT
1258  PEPTIDE = _IMP_atom.Bond_PEPTIDE
1259  AMIDE = _IMP_atom.Bond_AMIDE
1260  AROMATIC = _IMP_atom.Bond_AROMATIC
1261 
1262  def get_bonded(self, i):
1263  """get_bonded(Bond self, unsigned int i) -> Bonded"""
1264  return _IMP_atom.Bond_get_bonded(self, i)
1265 
1266 
1267  def get_type(self):
1268  """get_type(Bond self) -> IMP::Int"""
1269  return _IMP_atom.Bond_get_type(self)
1270 
1271 
1272  def set_type(self, t):
1273  """set_type(Bond self, IMP::Int t)"""
1274  return _IMP_atom.Bond_set_type(self, t)
1275 
1276 
1277  def get_order(self):
1278  """get_order(Bond self) -> IMP::Int"""
1279  return _IMP_atom.Bond_get_order(self)
1280 
1281 
1282  def set_order(self, t):
1283  """set_order(Bond self, IMP::Int t)"""
1284  return _IMP_atom.Bond_set_order(self, t)
1285 
1286 
1287  def get_length(self):
1288  """get_length(Bond self) -> IMP::Float"""
1289  return _IMP_atom.Bond_get_length(self)
1290 
1291 
1292  def set_length(self, t):
1293  """set_length(Bond self, IMP::Float t)"""
1294  return _IMP_atom.Bond_set_length(self, t)
1295 
1296 
1297  def get_stiffness(self):
1298  """get_stiffness(Bond self) -> IMP::Float"""
1299  return _IMP_atom.Bond_get_stiffness(self)
1300 
1301 
1302  def set_stiffness(self, t):
1303  """set_stiffness(Bond self, IMP::Float t)"""
1304  return _IMP_atom.Bond_set_stiffness(self, t)
1305 
1306 
1307  def get_length_key():
1308  """get_length_key() -> FloatKey"""
1309  return _IMP_atom.Bond_get_length_key()
1310 
1311  get_length_key = staticmethod(get_length_key)
1312 
1313  def add_attribute(self, *args):
1314  """
1315  add_attribute(Bond self, FloatKey k, IMP::Float v, bool opt)
1316  add_attribute(Bond self, FloatKey a0, IMP::Float a1)
1317  add_attribute(Bond self, IntKey a0, IMP::Int a1)
1318  add_attribute(Bond self, StringKey a0, IMP::String a1)
1319  add_attribute(Bond self, ParticleIndexKey a0, Particle a1)
1320  add_attribute(Bond self, ObjectKey a0, Object a1)
1321  """
1322  return _IMP_atom.Bond_add_attribute(self, *args)
1323 
1324 
1325  def get_value(self, *args):
1326  """
1327  get_value(Bond self, FloatKey a0) -> IMP::Float
1328  get_value(Bond self, IntKey a0) -> IMP::Int
1329  get_value(Bond self, StringKey a0) -> IMP::String
1330  get_value(Bond self, ParticleIndexKey a0) -> Particle
1331  get_value(Bond self, ObjectKey a0) -> Object
1332  """
1333  return _IMP_atom.Bond_get_value(self, *args)
1334 
1335 
1336  def set_value(self, *args):
1337  """
1338  set_value(Bond self, FloatKey a0, IMP::Float a1)
1339  set_value(Bond self, IntKey a0, IMP::Int a1)
1340  set_value(Bond self, StringKey a0, IMP::String a1)
1341  set_value(Bond self, ParticleIndexKey a0, Particle a1)
1342  set_value(Bond self, ObjectKey a0, Object a1)
1343  """
1344  return _IMP_atom.Bond_set_value(self, *args)
1345 
1346 
1347  def remove_attribute(self, *args):
1348  """
1349  remove_attribute(Bond self, FloatKey a0)
1350  remove_attribute(Bond self, IntKey a0)
1351  remove_attribute(Bond self, StringKey a0)
1352  remove_attribute(Bond self, ParticleIndexKey a0)
1353  remove_attribute(Bond self, ObjectKey a0)
1354  """
1355  return _IMP_atom.Bond_remove_attribute(self, *args)
1356 
1357 
1358  def has_attribute(self, *args):
1359  """
1360  has_attribute(Bond self, FloatKey a0) -> bool
1361  has_attribute(Bond self, IntKey a0) -> bool
1362  has_attribute(Bond self, StringKey a0) -> bool
1363  has_attribute(Bond self, ParticleIndexKey a0) -> bool
1364  has_attribute(Bond self, ObjectKey a0) -> bool
1365  """
1366  return _IMP_atom.Bond_has_attribute(self, *args)
1367 
1368 
1369  def get_derivative(self, a0):
1370  """get_derivative(Bond self, FloatKey a0) -> double"""
1371  return _IMP_atom.Bond_get_derivative(self, a0)
1372 
1373 
1374  def get_name(self):
1375  """get_name(Bond self) -> std::string"""
1376  return _IMP_atom.Bond_get_name(self)
1377 
1378 
1379  def clear_caches(self):
1380  """clear_caches(Bond self)"""
1381  return _IMP_atom.Bond_clear_caches(self)
1382 
1383 
1384  def set_name(self, a0):
1385  """set_name(Bond self, std::string a0)"""
1386  return _IMP_atom.Bond_set_name(self, a0)
1387 
1388 
1389  def set_check_level(self, a0):
1390  """set_check_level(Bond self, IMP::CheckLevel a0)"""
1391  return _IMP_atom.Bond_set_check_level(self, a0)
1392 
1393 
1394  def add_to_derivative(self, a0, a1, a2):
1395  """add_to_derivative(Bond self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1396  return _IMP_atom.Bond_add_to_derivative(self, a0, a1, a2)
1397 
1398 
1399  def set_is_optimized(self, a0, a1):
1400  """set_is_optimized(Bond self, FloatKey a0, bool a1)"""
1401  return _IMP_atom.Bond_set_is_optimized(self, a0, a1)
1402 
1403 
1404  def get_is_optimized(self, a0):
1405  """get_is_optimized(Bond self, FloatKey a0) -> bool"""
1406  return _IMP_atom.Bond_get_is_optimized(self, a0)
1407 
1408 
1409  def get_check_level(self):
1410  """get_check_level(Bond self) -> IMP::CheckLevel"""
1411  return _IMP_atom.Bond_get_check_level(self)
1412 
1413 
1414  def __eq__(self, *args):
1415  """
1416  __eq__(Bond self, Bond o) -> bool
1417  __eq__(Bond self, Particle d) -> bool
1418  """
1419  return _IMP_atom.Bond___eq__(self, *args)
1420 
1421 
1422  def __ne__(self, *args):
1423  """
1424  __ne__(Bond self, Bond o) -> bool
1425  __ne__(Bond self, Particle d) -> bool
1426  """
1427  return _IMP_atom.Bond___ne__(self, *args)
1428 
1429 
1430  def __le__(self, *args):
1431  """
1432  __le__(Bond self, Bond o) -> bool
1433  __le__(Bond self, Particle d) -> bool
1434  """
1435  return _IMP_atom.Bond___le__(self, *args)
1436 
1437 
1438  def __lt__(self, *args):
1439  """
1440  __lt__(Bond self, Bond o) -> bool
1441  __lt__(Bond self, Particle d) -> bool
1442  """
1443  return _IMP_atom.Bond___lt__(self, *args)
1444 
1445 
1446  def __ge__(self, *args):
1447  """
1448  __ge__(Bond self, Bond o) -> bool
1449  __ge__(Bond self, Particle d) -> bool
1450  """
1451  return _IMP_atom.Bond___ge__(self, *args)
1452 
1453 
1454  def __gt__(self, *args):
1455  """
1456  __gt__(Bond self, Bond o) -> bool
1457  __gt__(Bond self, Particle d) -> bool
1458  """
1459  return _IMP_atom.Bond___gt__(self, *args)
1460 
1461 
1462  def __hash__(self):
1463  """__hash__(Bond self) -> std::size_t"""
1464  return _IMP_atom.Bond___hash__(self)
1465 
1466 
1467  def __str__(self):
1468  """__str__(Bond self) -> std::string"""
1469  return _IMP_atom.Bond___str__(self)
1470 
1471 
1472  def __repr__(self):
1473  """__repr__(Bond self) -> std::string"""
1474  return _IMP_atom.Bond___repr__(self)
1475 
1476  __swig_destroy__ = _IMP_atom.delete_Bond
1477  __del__ = lambda self: None
1478 Bond_swigregister = _IMP_atom.Bond_swigregister
1479 Bond_swigregister(Bond)
1480 
1481 def Bond_get_is_setup(*args):
1482  """
1483  get_is_setup(_ParticleAdaptor p) -> bool
1484  Bond_get_is_setup(Model m, ParticleIndex pi) -> bool
1485  """
1486  return _IMP_atom.Bond_get_is_setup(*args)
1487 
1488 def Bond_get_length_key():
1489  """Bond_get_length_key() -> FloatKey"""
1490  return _IMP_atom.Bond_get_length_key()
1491 
1492 class Bonded(IMP.Decorator):
1493  """Proxy of C++ IMP::atom::Bonded class."""
1494 
1495  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
1496 
1497  def __init__(self, *args):
1498  """
1499  __init__(IMP::atom::Bonded self) -> Bonded
1500  __init__(IMP::atom::Bonded self, Model m, ParticleIndex id) -> Bonded
1501  __init__(IMP::atom::Bonded self, _ParticleAdaptor d) -> Bonded
1502  """
1503  this = _IMP_atom.new_Bonded(*args)
1504  try:
1505  self.this.append(this)
1506  except __builtin__.Exception:
1507  self.this = this
1508 
1509  def show(self, *args):
1510  """
1511  show(Bonded self, _ostream out)
1512  show(Bonded self)
1513  """
1514  return _IMP_atom.Bonded_show(self, *args)
1515 
1516 
1517  def setup_particle(*args):
1518  """
1519  setup_particle(Model m, ParticleIndex pi) -> Bonded
1520  setup_particle(_ParticleAdaptor decorator) -> Bonded
1521  """
1522  return _IMP_atom.Bonded_setup_particle(*args)
1523 
1524  setup_particle = staticmethod(setup_particle)
1525 
1526  def get_is_setup(*args):
1527  """
1528  get_is_setup(_ParticleAdaptor p) -> bool
1529  get_is_setup(Model m, ParticleIndex pi) -> bool
1530  """
1531  return _IMP_atom.Bonded_get_is_setup(*args)
1532 
1533  get_is_setup = staticmethod(get_is_setup)
1534 
1535  def get_number_of_bonds(self):
1536  """get_number_of_bonds(Bonded self) -> unsigned int"""
1537  return _IMP_atom.Bonded_get_number_of_bonds(self)
1538 
1539 
1540  def get_bond_indexes(self):
1541  """get_bond_indexes(Bonded self) -> IMP::ParticleIndexes"""
1542  return _IMP_atom.Bonded_get_bond_indexes(self)
1543 
1544 
1545  def get_bond(self, i):
1546  """get_bond(Bonded self, unsigned int i) -> Bond"""
1547  return _IMP_atom.Bonded_get_bond(self, i)
1548 
1549 
1550  def get_bonded(self, i):
1551  """get_bonded(Bonded self, unsigned int i) -> Bonded"""
1552  return _IMP_atom.Bonded_get_bonded(self, i)
1553 
1554 
1555  def add_attribute(self, *args):
1556  """
1557  add_attribute(Bonded self, FloatKey k, IMP::Float v, bool opt)
1558  add_attribute(Bonded self, FloatKey a0, IMP::Float a1)
1559  add_attribute(Bonded self, IntKey a0, IMP::Int a1)
1560  add_attribute(Bonded self, StringKey a0, IMP::String a1)
1561  add_attribute(Bonded self, ParticleIndexKey a0, Particle a1)
1562  add_attribute(Bonded self, ObjectKey a0, Object a1)
1563  """
1564  return _IMP_atom.Bonded_add_attribute(self, *args)
1565 
1566 
1567  def get_value(self, *args):
1568  """
1569  get_value(Bonded self, FloatKey a0) -> IMP::Float
1570  get_value(Bonded self, IntKey a0) -> IMP::Int
1571  get_value(Bonded self, StringKey a0) -> IMP::String
1572  get_value(Bonded self, ParticleIndexKey a0) -> Particle
1573  get_value(Bonded self, ObjectKey a0) -> Object
1574  """
1575  return _IMP_atom.Bonded_get_value(self, *args)
1576 
1577 
1578  def set_value(self, *args):
1579  """
1580  set_value(Bonded self, FloatKey a0, IMP::Float a1)
1581  set_value(Bonded self, IntKey a0, IMP::Int a1)
1582  set_value(Bonded self, StringKey a0, IMP::String a1)
1583  set_value(Bonded self, ParticleIndexKey a0, Particle a1)
1584  set_value(Bonded self, ObjectKey a0, Object a1)
1585  """
1586  return _IMP_atom.Bonded_set_value(self, *args)
1587 
1588 
1589  def remove_attribute(self, *args):
1590  """
1591  remove_attribute(Bonded self, FloatKey a0)
1592  remove_attribute(Bonded self, IntKey a0)
1593  remove_attribute(Bonded self, StringKey a0)
1594  remove_attribute(Bonded self, ParticleIndexKey a0)
1595  remove_attribute(Bonded self, ObjectKey a0)
1596  """
1597  return _IMP_atom.Bonded_remove_attribute(self, *args)
1598 
1599 
1600  def has_attribute(self, *args):
1601  """
1602  has_attribute(Bonded self, FloatKey a0) -> bool
1603  has_attribute(Bonded self, IntKey a0) -> bool
1604  has_attribute(Bonded self, StringKey a0) -> bool
1605  has_attribute(Bonded self, ParticleIndexKey a0) -> bool
1606  has_attribute(Bonded self, ObjectKey a0) -> bool
1607  """
1608  return _IMP_atom.Bonded_has_attribute(self, *args)
1609 
1610 
1611  def get_derivative(self, a0):
1612  """get_derivative(Bonded self, FloatKey a0) -> double"""
1613  return _IMP_atom.Bonded_get_derivative(self, a0)
1614 
1615 
1616  def get_name(self):
1617  """get_name(Bonded self) -> std::string"""
1618  return _IMP_atom.Bonded_get_name(self)
1619 
1620 
1621  def clear_caches(self):
1622  """clear_caches(Bonded self)"""
1623  return _IMP_atom.Bonded_clear_caches(self)
1624 
1625 
1626  def set_name(self, a0):
1627  """set_name(Bonded self, std::string a0)"""
1628  return _IMP_atom.Bonded_set_name(self, a0)
1629 
1630 
1631  def set_check_level(self, a0):
1632  """set_check_level(Bonded self, IMP::CheckLevel a0)"""
1633  return _IMP_atom.Bonded_set_check_level(self, a0)
1634 
1635 
1636  def add_to_derivative(self, a0, a1, a2):
1637  """add_to_derivative(Bonded self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1638  return _IMP_atom.Bonded_add_to_derivative(self, a0, a1, a2)
1639 
1640 
1641  def set_is_optimized(self, a0, a1):
1642  """set_is_optimized(Bonded self, FloatKey a0, bool a1)"""
1643  return _IMP_atom.Bonded_set_is_optimized(self, a0, a1)
1644 
1645 
1646  def get_is_optimized(self, a0):
1647  """get_is_optimized(Bonded self, FloatKey a0) -> bool"""
1648  return _IMP_atom.Bonded_get_is_optimized(self, a0)
1649 
1650 
1651  def get_check_level(self):
1652  """get_check_level(Bonded self) -> IMP::CheckLevel"""
1653  return _IMP_atom.Bonded_get_check_level(self)
1654 
1655 
1656  def __eq__(self, *args):
1657  """
1658  __eq__(Bonded self, Bonded o) -> bool
1659  __eq__(Bonded self, Particle d) -> bool
1660  """
1661  return _IMP_atom.Bonded___eq__(self, *args)
1662 
1663 
1664  def __ne__(self, *args):
1665  """
1666  __ne__(Bonded self, Bonded o) -> bool
1667  __ne__(Bonded self, Particle d) -> bool
1668  """
1669  return _IMP_atom.Bonded___ne__(self, *args)
1670 
1671 
1672  def __le__(self, *args):
1673  """
1674  __le__(Bonded self, Bonded o) -> bool
1675  __le__(Bonded self, Particle d) -> bool
1676  """
1677  return _IMP_atom.Bonded___le__(self, *args)
1678 
1679 
1680  def __lt__(self, *args):
1681  """
1682  __lt__(Bonded self, Bonded o) -> bool
1683  __lt__(Bonded self, Particle d) -> bool
1684  """
1685  return _IMP_atom.Bonded___lt__(self, *args)
1686 
1687 
1688  def __ge__(self, *args):
1689  """
1690  __ge__(Bonded self, Bonded o) -> bool
1691  __ge__(Bonded self, Particle d) -> bool
1692  """
1693  return _IMP_atom.Bonded___ge__(self, *args)
1694 
1695 
1696  def __gt__(self, *args):
1697  """
1698  __gt__(Bonded self, Bonded o) -> bool
1699  __gt__(Bonded self, Particle d) -> bool
1700  """
1701  return _IMP_atom.Bonded___gt__(self, *args)
1702 
1703 
1704  def __hash__(self):
1705  """__hash__(Bonded self) -> std::size_t"""
1706  return _IMP_atom.Bonded___hash__(self)
1707 
1708 
1709  def __str__(self):
1710  """__str__(Bonded self) -> std::string"""
1711  return _IMP_atom.Bonded___str__(self)
1712 
1713 
1714  def __repr__(self):
1715  """__repr__(Bonded self) -> std::string"""
1716  return _IMP_atom.Bonded___repr__(self)
1717 
1718  __swig_destroy__ = _IMP_atom.delete_Bonded
1719  __del__ = lambda self: None
1720 Bonded_swigregister = _IMP_atom.Bonded_swigregister
1721 Bonded_swigregister(Bonded)
1722 
1723 def Bonded_setup_particle(*args):
1724  """
1725  setup_particle(Model m, ParticleIndex pi) -> Bonded
1726  Bonded_setup_particle(_ParticleAdaptor decorator) -> Bonded
1727  """
1728  return _IMP_atom.Bonded_setup_particle(*args)
1729 
1730 def Bonded_get_is_setup(*args):
1731  """
1732  get_is_setup(_ParticleAdaptor p) -> bool
1733  Bonded_get_is_setup(Model m, ParticleIndex pi) -> bool
1734  """
1735  return _IMP_atom.Bonded_get_is_setup(*args)
1736 
1737 
1738 def create_custom_bond(a, b, length, stiffness=-1):
1739  """
1740  create_custom_bond(Bonded a, Bonded b, IMP::Float length, IMP::Float stiffness=-1) -> Bond
1741  create_custom_bond(Bonded a, Bonded b, IMP::Float length) -> Bond
1742  """
1743  return _IMP_atom.create_custom_bond(a, b, length, stiffness)
1744 
1745 def create_bond(*args):
1746  """
1747  create_bond(Bonded a, Bonded b, IMP::Int t) -> Bond
1748  create_bond(Bonded a, Bonded b, Bond o) -> Bond
1749  """
1750  return _IMP_atom.create_bond(*args)
1751 
1752 def destroy_bond(b):
1753  """destroy_bond(Bond b)"""
1754  return _IMP_atom.destroy_bond(b)
1755 
1756 def get_bond(a, b):
1757  """get_bond(Bonded a, Bonded b) -> Bond"""
1758  return _IMP_atom.get_bond(a, b)
1759 class BondGeometry(IMP.display.SingletonGeometry):
1760  """Proxy of C++ IMP::atom::BondGeometry class."""
1761 
1762  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
1763 
1764  def __init__(self, *args):
1765  """
1766  __init__(IMP::atom::BondGeometry self, Particle p) -> BondGeometry
1767  __init__(IMP::atom::BondGeometry self, Bond d) -> BondGeometry
1768  """
1769  this = _IMP_atom.new_BondGeometry(*args)
1770  try:
1771  self.this.append(this)
1772  except __builtin__.Exception:
1773  self.this = this
1774 
1775  def get_version_info(self):
1776  """get_version_info(BondGeometry self) -> VersionInfo"""
1777  return _IMP_atom.BondGeometry_get_version_info(self)
1778 
1779 
1780  def __str__(self):
1781  """__str__(BondGeometry self) -> std::string"""
1782  return _IMP_atom.BondGeometry___str__(self)
1783 
1784 
1785  def __repr__(self):
1786  """__repr__(BondGeometry self) -> std::string"""
1787  return _IMP_atom.BondGeometry___repr__(self)
1788 
1789 
1790  @staticmethod
1791  def get_from(o):
1792  return _object_cast_to_BondGeometry(o)
1793 
1794 BondGeometry_swigregister = _IMP_atom.BondGeometry_swigregister
1795 BondGeometry_swigregister(BondGeometry)
1796 
1797 class BondsGeometry(IMP.display.SingletonsGeometry):
1798  """Proxy of C++ IMP::atom::BondsGeometry class."""
1799 
1800  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
1801 
1802  def __init__(self, sc):
1803  """__init__(IMP::atom::BondsGeometry self, SingletonContainer sc) -> BondsGeometry"""
1804  this = _IMP_atom.new_BondsGeometry(sc)
1805  try:
1806  self.this.append(this)
1807  except __builtin__.Exception:
1808  self.this = this
1809 
1810  def get_version_info(self):
1811  """get_version_info(BondsGeometry self) -> VersionInfo"""
1812  return _IMP_atom.BondsGeometry_get_version_info(self)
1813 
1814 
1815  def __str__(self):
1816  """__str__(BondsGeometry self) -> std::string"""
1817  return _IMP_atom.BondsGeometry___str__(self)
1818 
1819 
1820  def __repr__(self):
1821  """__repr__(BondsGeometry self) -> std::string"""
1822  return _IMP_atom.BondsGeometry___repr__(self)
1823 
1824 
1825  @staticmethod
1826  def get_from(o):
1827  return _object_cast_to_BondsGeometry(o)
1828 
1829 BondsGeometry_swigregister = _IMP_atom.BondsGeometry_swigregister
1830 BondsGeometry_swigregister(BondsGeometry)
1831 
1832 class Hierarchy(IMP.core.Hierarchy):
1833  """Proxy of C++ IMP::atom::Hierarchy class."""
1834 
1835  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
1836 
1837  def __init__(self, *args):
1838  """
1839  __init__(IMP::atom::Hierarchy self, Model m, ParticleIndex pi) -> Hierarchy
1840  __init__(IMP::atom::Hierarchy self, _ParticleAdaptor pi) -> Hierarchy
1841  __init__(IMP::atom::Hierarchy self) -> Hierarchy
1842  __init__(IMP::atom::Hierarchy self, Hierarchy h) -> Hierarchy
1843  """
1844  this = _IMP_atom.new_Hierarchy(*args)
1845  try:
1846  self.this.append(this)
1847  except __builtin__.Exception:
1848  self.this = this
1849 
1850  def setup_particle(*args):
1851  """
1852  setup_particle(Particle p, _ParticleIndexesAdaptor children) -> Hierarchy
1853  setup_particle(Particle p) -> Hierarchy
1854  setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor children) -> Hierarchy
1855  setup_particle(Model m, ParticleIndex pi) -> Hierarchy
1856  """
1857  return _IMP_atom.Hierarchy_setup_particle(*args)
1858 
1859  setup_particle = staticmethod(setup_particle)
1860 
1861  def get_is_setup(*args):
1862  """
1863  get_is_setup(Particle p) -> bool
1864  get_is_setup(Model m, ParticleIndex p) -> bool
1865  """
1866  return _IMP_atom.Hierarchy_get_is_setup(*args)
1867 
1868  get_is_setup = staticmethod(get_is_setup)
1869 
1870  def get_is_valid(self, print_info=False):
1871  """
1872  get_is_valid(Hierarchy self, bool print_info=False) -> bool
1873  get_is_valid(Hierarchy self) -> bool
1874  """
1875  return _IMP_atom.Hierarchy_get_is_valid(self, print_info)
1876 
1877 
1878  def add_child(self, o):
1879  """add_child(Hierarchy self, Hierarchy o)"""
1880  return _IMP_atom.Hierarchy_add_child(self, o)
1881 
1882 
1883  def get_child(self, i):
1884  """get_child(Hierarchy self, unsigned int i) -> Hierarchy"""
1885  return _IMP_atom.Hierarchy_get_child(self, i)
1886 
1887 
1888  def get_children(self):
1889  """get_children(Hierarchy self) -> IMP::atom::Hierarchies"""
1890  return _IMP_atom.Hierarchy_get_children(self)
1891 
1892 
1893  def get_parent(self):
1894  """get_parent(Hierarchy self) -> Hierarchy"""
1895  return _IMP_atom.Hierarchy_get_parent(self)
1896 
1897 
1898  def get_traits():
1899  """get_traits() -> HierarchyTraits"""
1900  return _IMP_atom.Hierarchy_get_traits()
1901 
1902  get_traits = staticmethod(get_traits)
1903 
1904  def show(self, *args):
1905  """
1906  show(Hierarchy self, _ostream out, std::string delimiter)
1907  show(Hierarchy self, _ostream out)
1908  show(Hierarchy self)
1909  """
1910  return _IMP_atom.Hierarchy_show(self, *args)
1911 
1912 
1913  def add_attribute(self, *args):
1914  """
1915  add_attribute(Hierarchy self, FloatKey k, IMP::Float v, bool opt)
1916  add_attribute(Hierarchy self, FloatKey a0, IMP::Float a1)
1917  add_attribute(Hierarchy self, IntKey a0, IMP::Int a1)
1918  add_attribute(Hierarchy self, StringKey a0, IMP::String a1)
1919  add_attribute(Hierarchy self, ParticleIndexKey a0, Particle a1)
1920  add_attribute(Hierarchy self, ObjectKey a0, Object a1)
1921  """
1922  return _IMP_atom.Hierarchy_add_attribute(self, *args)
1923 
1924 
1925  def get_value(self, *args):
1926  """
1927  get_value(Hierarchy self, FloatKey a0) -> IMP::Float
1928  get_value(Hierarchy self, IntKey a0) -> IMP::Int
1929  get_value(Hierarchy self, StringKey a0) -> IMP::String
1930  get_value(Hierarchy self, ParticleIndexKey a0) -> Particle
1931  get_value(Hierarchy self, ObjectKey a0) -> Object
1932  """
1933  return _IMP_atom.Hierarchy_get_value(self, *args)
1934 
1935 
1936  def set_value(self, *args):
1937  """
1938  set_value(Hierarchy self, FloatKey a0, IMP::Float a1)
1939  set_value(Hierarchy self, IntKey a0, IMP::Int a1)
1940  set_value(Hierarchy self, StringKey a0, IMP::String a1)
1941  set_value(Hierarchy self, ParticleIndexKey a0, Particle a1)
1942  set_value(Hierarchy self, ObjectKey a0, Object a1)
1943  """
1944  return _IMP_atom.Hierarchy_set_value(self, *args)
1945 
1946 
1947  def remove_attribute(self, *args):
1948  """
1949  remove_attribute(Hierarchy self, FloatKey a0)
1950  remove_attribute(Hierarchy self, IntKey a0)
1951  remove_attribute(Hierarchy self, StringKey a0)
1952  remove_attribute(Hierarchy self, ParticleIndexKey a0)
1953  remove_attribute(Hierarchy self, ObjectKey a0)
1954  """
1955  return _IMP_atom.Hierarchy_remove_attribute(self, *args)
1956 
1957 
1958  def has_attribute(self, *args):
1959  """
1960  has_attribute(Hierarchy self, FloatKey a0) -> bool
1961  has_attribute(Hierarchy self, IntKey a0) -> bool
1962  has_attribute(Hierarchy self, StringKey a0) -> bool
1963  has_attribute(Hierarchy self, ParticleIndexKey a0) -> bool
1964  has_attribute(Hierarchy self, ObjectKey a0) -> bool
1965  """
1966  return _IMP_atom.Hierarchy_has_attribute(self, *args)
1967 
1968 
1969  def get_derivative(self, a0):
1970  """get_derivative(Hierarchy self, FloatKey a0) -> double"""
1971  return _IMP_atom.Hierarchy_get_derivative(self, a0)
1972 
1973 
1974  def get_name(self):
1975  """get_name(Hierarchy self) -> std::string"""
1976  return _IMP_atom.Hierarchy_get_name(self)
1977 
1978 
1979  def clear_caches(self):
1980  """clear_caches(Hierarchy self)"""
1981  return _IMP_atom.Hierarchy_clear_caches(self)
1982 
1983 
1984  def set_name(self, a0):
1985  """set_name(Hierarchy self, std::string a0)"""
1986  return _IMP_atom.Hierarchy_set_name(self, a0)
1987 
1988 
1989  def set_check_level(self, a0):
1990  """set_check_level(Hierarchy self, IMP::CheckLevel a0)"""
1991  return _IMP_atom.Hierarchy_set_check_level(self, a0)
1992 
1993 
1994  def add_to_derivative(self, a0, a1, a2):
1995  """add_to_derivative(Hierarchy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1996  return _IMP_atom.Hierarchy_add_to_derivative(self, a0, a1, a2)
1997 
1998 
1999  def set_is_optimized(self, a0, a1):
2000  """set_is_optimized(Hierarchy self, FloatKey a0, bool a1)"""
2001  return _IMP_atom.Hierarchy_set_is_optimized(self, a0, a1)
2002 
2003 
2004  def get_is_optimized(self, a0):
2005  """get_is_optimized(Hierarchy self, FloatKey a0) -> bool"""
2006  return _IMP_atom.Hierarchy_get_is_optimized(self, a0)
2007 
2008 
2009  def get_check_level(self):
2010  """get_check_level(Hierarchy self) -> IMP::CheckLevel"""
2011  return _IMP_atom.Hierarchy_get_check_level(self)
2012 
2013 
2014  def __eq__(self, *args):
2015  """
2016  __eq__(Hierarchy self, Hierarchy o) -> bool
2017  __eq__(Hierarchy self, Particle d) -> bool
2018  """
2019  return _IMP_atom.Hierarchy___eq__(self, *args)
2020 
2021 
2022  def __ne__(self, *args):
2023  """
2024  __ne__(Hierarchy self, Hierarchy o) -> bool
2025  __ne__(Hierarchy self, Particle d) -> bool
2026  """
2027  return _IMP_atom.Hierarchy___ne__(self, *args)
2028 
2029 
2030  def __le__(self, *args):
2031  """
2032  __le__(Hierarchy self, Hierarchy o) -> bool
2033  __le__(Hierarchy self, Particle d) -> bool
2034  """
2035  return _IMP_atom.Hierarchy___le__(self, *args)
2036 
2037 
2038  def __lt__(self, *args):
2039  """
2040  __lt__(Hierarchy self, Hierarchy o) -> bool
2041  __lt__(Hierarchy self, Particle d) -> bool
2042  """
2043  return _IMP_atom.Hierarchy___lt__(self, *args)
2044 
2045 
2046  def __ge__(self, *args):
2047  """
2048  __ge__(Hierarchy self, Hierarchy o) -> bool
2049  __ge__(Hierarchy self, Particle d) -> bool
2050  """
2051  return _IMP_atom.Hierarchy___ge__(self, *args)
2052 
2053 
2054  def __gt__(self, *args):
2055  """
2056  __gt__(Hierarchy self, Hierarchy o) -> bool
2057  __gt__(Hierarchy self, Particle d) -> bool
2058  """
2059  return _IMP_atom.Hierarchy___gt__(self, *args)
2060 
2061 
2062  def __hash__(self):
2063  """__hash__(Hierarchy self) -> std::size_t"""
2064  return _IMP_atom.Hierarchy___hash__(self)
2065 
2066 
2067  def __str__(self):
2068  """__str__(Hierarchy self) -> std::string"""
2069  return _IMP_atom.Hierarchy___str__(self)
2070 
2071 
2072  def __repr__(self):
2073  """__repr__(Hierarchy self) -> std::string"""
2074  return _IMP_atom.Hierarchy___repr__(self)
2075 
2076  __swig_destroy__ = _IMP_atom.delete_Hierarchy
2077  __del__ = lambda self: None
2078 Hierarchy_swigregister = _IMP_atom.Hierarchy_swigregister
2079 Hierarchy_swigregister(Hierarchy)
2080 
2081 def Hierarchy_setup_particle(*args):
2082  """
2083  setup_particle(Particle p, _ParticleIndexesAdaptor children) -> Hierarchy
2084  setup_particle(Particle p) -> Hierarchy
2085  setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor children) -> Hierarchy
2086  Hierarchy_setup_particle(Model m, ParticleIndex pi) -> Hierarchy
2087  """
2088  return _IMP_atom.Hierarchy_setup_particle(*args)
2089 
2090 def Hierarchy_get_is_setup(*args):
2091  """
2092  get_is_setup(Particle p) -> bool
2093  Hierarchy_get_is_setup(Model m, ParticleIndex p) -> bool
2094  """
2095  return _IMP_atom.Hierarchy_get_is_setup(*args)
2096 
2097 def Hierarchy_get_traits():
2098  """Hierarchy_get_traits() -> HierarchyTraits"""
2099  return _IMP_atom.Hierarchy_get_traits()
2100 
2101 ATOM_TYPE = _IMP_atom.ATOM_TYPE
2102 RESIDUE_TYPE = _IMP_atom.RESIDUE_TYPE
2103 CHAIN_TYPE = _IMP_atom.CHAIN_TYPE
2104 MOLECULE_TYPE = _IMP_atom.MOLECULE_TYPE
2105 DOMAIN_TYPE = _IMP_atom.DOMAIN_TYPE
2106 FRAGMENT_TYPE = _IMP_atom.FRAGMENT_TYPE
2107 XYZ_TYPE = _IMP_atom.XYZ_TYPE
2108 XYZR_TYPE = _IMP_atom.XYZR_TYPE
2109 MASS_TYPE = _IMP_atom.MASS_TYPE
2110 STATE_TYPE = _IMP_atom.STATE_TYPE
2111 
2112 def get_by_type(mhd, t):
2113  """get_by_type(Hierarchy mhd, IMP::atom::GetByType t) -> IMP::atom::Hierarchies"""
2114  return _IMP_atom.get_by_type(mhd, t)
2115 
2116 def create_fragment(ps):
2117  """create_fragment(IMP::atom::Hierarchies const & ps) -> Hierarchy"""
2118  return _IMP_atom.create_fragment(ps)
2119 
2120 def get_internal_bonds(mhd):
2121  """get_internal_bonds(Hierarchy mhd) -> IMP::atom::Bonds"""
2122  return _IMP_atom.get_internal_bonds(mhd)
2123 
2124 def get_root(h):
2125  """get_root(Hierarchy h) -> Hierarchy"""
2126  return _IMP_atom.get_root(h)
2127 
2128 def show(*args):
2129  """
2130  show(Hierarchy h, _ostream out)
2131  show(Hierarchy h)
2132  """
2133  return _IMP_atom.show(*args)
2134 
2135 def create_rigid_body(*args):
2136  """
2137  create_rigid_body(IMP::atom::Hierarchies const & h, std::string name) -> RigidBody
2138  create_rigid_body(IMP::atom::Hierarchies const & h) -> RigidBody
2139  create_rigid_body(Hierarchy h) -> RigidBody
2140  """
2141  return _IMP_atom.create_rigid_body(*args)
2142 
2143 def create_compatible_rigid_body(h, reference):
2144  """create_compatible_rigid_body(Hierarchy h, Hierarchy reference) -> RigidBody"""
2145  return _IMP_atom.create_compatible_rigid_body(h, reference)
2146 
2147 def get_is_heterogen(h):
2148  """get_is_heterogen(Hierarchy h) -> bool"""
2149  return _IMP_atom.get_is_heterogen(h)
2150 
2151 def create_clone(d):
2152  """create_clone(Hierarchy d) -> Hierarchy"""
2153  return _IMP_atom.create_clone(d)
2154 
2155 def create_clone_one(d):
2156  """create_clone_one(Hierarchy d) -> Hierarchy"""
2157  return _IMP_atom.create_clone_one(d)
2158 
2159 def destroy(d):
2160  """destroy(Hierarchy d)"""
2161  return _IMP_atom.destroy(d)
2162 
2163 def get_bounding_box(h):
2164  """get_bounding_box(Hierarchy h) -> BoundingBox3D"""
2165  return _IMP_atom.get_bounding_box(h)
2166 
2167 def get_bounding_sphere(h):
2168  """get_bounding_sphere(Hierarchy h) -> Sphere3D"""
2169  return _IMP_atom.get_bounding_sphere(h)
2170 class Angle(IMP.Decorator):
2171  """Proxy of C++ IMP::atom::Angle class."""
2172 
2173  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
2174 
2175  def __init__(self, *args):
2176  """
2177  __init__(IMP::atom::Angle self) -> Angle
2178  __init__(IMP::atom::Angle self, Model m, ParticleIndex id) -> Angle
2179  __init__(IMP::atom::Angle self, _ParticleAdaptor d) -> Angle
2180  """
2181  this = _IMP_atom.new_Angle(*args)
2182  try:
2183  self.this.append(this)
2184  except __builtin__.Exception:
2185  self.this = this
2186 
2187  def show(self, *args):
2188  """
2189  show(Angle self, _ostream out)
2190  show(Angle self)
2191  """
2192  return _IMP_atom.Angle_show(self, *args)
2193 
2194 
2195  def setup_particle(*args):
2196  """
2197  setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c) -> Angle
2198  setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c) -> Angle
2199  """
2200  return _IMP_atom.Angle_setup_particle(*args)
2201 
2202  setup_particle = staticmethod(setup_particle)
2203 
2204  def get_is_setup(*args):
2205  """
2206  get_is_setup(_ParticleAdaptor p) -> bool
2207  get_is_setup(Model m, ParticleIndex pi) -> bool
2208  """
2209  return _IMP_atom.Angle_get_is_setup(*args)
2210 
2211  get_is_setup = staticmethod(get_is_setup)
2212 
2213  def get_particle(self, *args):
2214  """
2215  get_particle(Angle self) -> Particle
2216  get_particle(Angle self, unsigned int i) -> Particle
2217  """
2218  return _IMP_atom.Angle_get_particle(self, *args)
2219 
2220 
2221  def get_ideal(self):
2222  """get_ideal(Angle self) -> IMP::Float"""
2223  return _IMP_atom.Angle_get_ideal(self)
2224 
2225 
2226  def set_ideal(self, t):
2227  """set_ideal(Angle self, IMP::Float t)"""
2228  return _IMP_atom.Angle_set_ideal(self, t)
2229 
2230 
2231  def get_stiffness(self):
2232  """get_stiffness(Angle self) -> IMP::Float"""
2233  return _IMP_atom.Angle_get_stiffness(self)
2234 
2235 
2236  def set_stiffness(self, t):
2237  """set_stiffness(Angle self, IMP::Float t)"""
2238  return _IMP_atom.Angle_set_stiffness(self, t)
2239 
2240 
2241  def get_particle_key(i):
2242  """get_particle_key(unsigned int i) -> ParticleIndexKey"""
2243  return _IMP_atom.Angle_get_particle_key(i)
2244 
2245  get_particle_key = staticmethod(get_particle_key)
2246 
2247  def get_ideal_key():
2248  """get_ideal_key() -> FloatKey"""
2249  return _IMP_atom.Angle_get_ideal_key()
2250 
2251  get_ideal_key = staticmethod(get_ideal_key)
2252 
2253  def get_stiffness_key():
2254  """get_stiffness_key() -> FloatKey"""
2255  return _IMP_atom.Angle_get_stiffness_key()
2256 
2257  get_stiffness_key = staticmethod(get_stiffness_key)
2258 
2259  def add_attribute(self, *args):
2260  """
2261  add_attribute(Angle self, FloatKey k, IMP::Float v, bool opt)
2262  add_attribute(Angle self, FloatKey a0, IMP::Float a1)
2263  add_attribute(Angle self, IntKey a0, IMP::Int a1)
2264  add_attribute(Angle self, StringKey a0, IMP::String a1)
2265  add_attribute(Angle self, ParticleIndexKey a0, Particle a1)
2266  add_attribute(Angle self, ObjectKey a0, Object a1)
2267  """
2268  return _IMP_atom.Angle_add_attribute(self, *args)
2269 
2270 
2271  def get_value(self, *args):
2272  """
2273  get_value(Angle self, FloatKey a0) -> IMP::Float
2274  get_value(Angle self, IntKey a0) -> IMP::Int
2275  get_value(Angle self, StringKey a0) -> IMP::String
2276  get_value(Angle self, ParticleIndexKey a0) -> Particle
2277  get_value(Angle self, ObjectKey a0) -> Object
2278  """
2279  return _IMP_atom.Angle_get_value(self, *args)
2280 
2281 
2282  def set_value(self, *args):
2283  """
2284  set_value(Angle self, FloatKey a0, IMP::Float a1)
2285  set_value(Angle self, IntKey a0, IMP::Int a1)
2286  set_value(Angle self, StringKey a0, IMP::String a1)
2287  set_value(Angle self, ParticleIndexKey a0, Particle a1)
2288  set_value(Angle self, ObjectKey a0, Object a1)
2289  """
2290  return _IMP_atom.Angle_set_value(self, *args)
2291 
2292 
2293  def remove_attribute(self, *args):
2294  """
2295  remove_attribute(Angle self, FloatKey a0)
2296  remove_attribute(Angle self, IntKey a0)
2297  remove_attribute(Angle self, StringKey a0)
2298  remove_attribute(Angle self, ParticleIndexKey a0)
2299  remove_attribute(Angle self, ObjectKey a0)
2300  """
2301  return _IMP_atom.Angle_remove_attribute(self, *args)
2302 
2303 
2304  def has_attribute(self, *args):
2305  """
2306  has_attribute(Angle self, FloatKey a0) -> bool
2307  has_attribute(Angle self, IntKey a0) -> bool
2308  has_attribute(Angle self, StringKey a0) -> bool
2309  has_attribute(Angle self, ParticleIndexKey a0) -> bool
2310  has_attribute(Angle self, ObjectKey a0) -> bool
2311  """
2312  return _IMP_atom.Angle_has_attribute(self, *args)
2313 
2314 
2315  def get_derivative(self, a0):
2316  """get_derivative(Angle self, FloatKey a0) -> double"""
2317  return _IMP_atom.Angle_get_derivative(self, a0)
2318 
2319 
2320  def get_name(self):
2321  """get_name(Angle self) -> std::string"""
2322  return _IMP_atom.Angle_get_name(self)
2323 
2324 
2325  def clear_caches(self):
2326  """clear_caches(Angle self)"""
2327  return _IMP_atom.Angle_clear_caches(self)
2328 
2329 
2330  def set_name(self, a0):
2331  """set_name(Angle self, std::string a0)"""
2332  return _IMP_atom.Angle_set_name(self, a0)
2333 
2334 
2335  def set_check_level(self, a0):
2336  """set_check_level(Angle self, IMP::CheckLevel a0)"""
2337  return _IMP_atom.Angle_set_check_level(self, a0)
2338 
2339 
2340  def add_to_derivative(self, a0, a1, a2):
2341  """add_to_derivative(Angle self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2342  return _IMP_atom.Angle_add_to_derivative(self, a0, a1, a2)
2343 
2344 
2345  def set_is_optimized(self, a0, a1):
2346  """set_is_optimized(Angle self, FloatKey a0, bool a1)"""
2347  return _IMP_atom.Angle_set_is_optimized(self, a0, a1)
2348 
2349 
2350  def get_is_optimized(self, a0):
2351  """get_is_optimized(Angle self, FloatKey a0) -> bool"""
2352  return _IMP_atom.Angle_get_is_optimized(self, a0)
2353 
2354 
2355  def get_check_level(self):
2356  """get_check_level(Angle self) -> IMP::CheckLevel"""
2357  return _IMP_atom.Angle_get_check_level(self)
2358 
2359 
2360  def __eq__(self, *args):
2361  """
2362  __eq__(Angle self, Angle o) -> bool
2363  __eq__(Angle self, Particle d) -> bool
2364  """
2365  return _IMP_atom.Angle___eq__(self, *args)
2366 
2367 
2368  def __ne__(self, *args):
2369  """
2370  __ne__(Angle self, Angle o) -> bool
2371  __ne__(Angle self, Particle d) -> bool
2372  """
2373  return _IMP_atom.Angle___ne__(self, *args)
2374 
2375 
2376  def __le__(self, *args):
2377  """
2378  __le__(Angle self, Angle o) -> bool
2379  __le__(Angle self, Particle d) -> bool
2380  """
2381  return _IMP_atom.Angle___le__(self, *args)
2382 
2383 
2384  def __lt__(self, *args):
2385  """
2386  __lt__(Angle self, Angle o) -> bool
2387  __lt__(Angle self, Particle d) -> bool
2388  """
2389  return _IMP_atom.Angle___lt__(self, *args)
2390 
2391 
2392  def __ge__(self, *args):
2393  """
2394  __ge__(Angle self, Angle o) -> bool
2395  __ge__(Angle self, Particle d) -> bool
2396  """
2397  return _IMP_atom.Angle___ge__(self, *args)
2398 
2399 
2400  def __gt__(self, *args):
2401  """
2402  __gt__(Angle self, Angle o) -> bool
2403  __gt__(Angle self, Particle d) -> bool
2404  """
2405  return _IMP_atom.Angle___gt__(self, *args)
2406 
2407 
2408  def __hash__(self):
2409  """__hash__(Angle self) -> std::size_t"""
2410  return _IMP_atom.Angle___hash__(self)
2411 
2412 
2413  def __str__(self):
2414  """__str__(Angle self) -> std::string"""
2415  return _IMP_atom.Angle___str__(self)
2416 
2417 
2418  def __repr__(self):
2419  """__repr__(Angle self) -> std::string"""
2420  return _IMP_atom.Angle___repr__(self)
2421 
2422  __swig_destroy__ = _IMP_atom.delete_Angle
2423  __del__ = lambda self: None
2424 Angle_swigregister = _IMP_atom.Angle_swigregister
2425 Angle_swigregister(Angle)
2426 
2427 def Angle_setup_particle(*args):
2428  """
2429  setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c) -> Angle
2430  Angle_setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c) -> Angle
2431  """
2432  return _IMP_atom.Angle_setup_particle(*args)
2433 
2434 def Angle_get_is_setup(*args):
2435  """
2436  get_is_setup(_ParticleAdaptor p) -> bool
2437  Angle_get_is_setup(Model m, ParticleIndex pi) -> bool
2438  """
2439  return _IMP_atom.Angle_get_is_setup(*args)
2440 
2441 def Angle_get_particle_key(i):
2442  """Angle_get_particle_key(unsigned int i) -> ParticleIndexKey"""
2443  return _IMP_atom.Angle_get_particle_key(i)
2444 
2445 def Angle_get_ideal_key():
2446  """Angle_get_ideal_key() -> FloatKey"""
2447  return _IMP_atom.Angle_get_ideal_key()
2448 
2449 def Angle_get_stiffness_key():
2450  """Angle_get_stiffness_key() -> FloatKey"""
2451  return _IMP_atom.Angle_get_stiffness_key()
2452 
2453 class Dihedral(IMP.Decorator):
2454  """Proxy of C++ IMP::atom::Dihedral class."""
2455 
2456  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
2457 
2458  def __init__(self, *args):
2459  """
2460  __init__(IMP::atom::Dihedral self) -> Dihedral
2461  __init__(IMP::atom::Dihedral self, Model m, ParticleIndex id) -> Dihedral
2462  __init__(IMP::atom::Dihedral self, _ParticleAdaptor d) -> Dihedral
2463  """
2464  this = _IMP_atom.new_Dihedral(*args)
2465  try:
2466  self.this.append(this)
2467  except __builtin__.Exception:
2468  self.this = this
2469 
2470  def show(self, *args):
2471  """
2472  show(Dihedral self, _ostream out)
2473  show(Dihedral self)
2474  """
2475  return _IMP_atom.Dihedral_show(self, *args)
2476 
2477 
2478  def setup_particle(*args):
2479  """
2480  setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2481  setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2482  """
2483  return _IMP_atom.Dihedral_setup_particle(*args)
2484 
2485  setup_particle = staticmethod(setup_particle)
2486 
2487  def get_is_setup(*args):
2488  """
2489  get_is_setup(_ParticleAdaptor p) -> bool
2490  get_is_setup(Model m, ParticleIndex pi) -> bool
2491  """
2492  return _IMP_atom.Dihedral_get_is_setup(*args)
2493 
2494  get_is_setup = staticmethod(get_is_setup)
2495 
2496  def get_particle(self, *args):
2497  """
2498  get_particle(Dihedral self) -> Particle
2499  get_particle(Dihedral self, unsigned int i) -> Particle
2500  """
2501  return _IMP_atom.Dihedral_get_particle(self, *args)
2502 
2503 
2504  def get_ideal(self):
2505  """get_ideal(Dihedral self) -> IMP::Float"""
2506  return _IMP_atom.Dihedral_get_ideal(self)
2507 
2508 
2509  def set_ideal(self, t):
2510  """set_ideal(Dihedral self, IMP::Float t)"""
2511  return _IMP_atom.Dihedral_set_ideal(self, t)
2512 
2513 
2514  def get_multiplicity(self):
2515  """get_multiplicity(Dihedral self) -> IMP::Int"""
2516  return _IMP_atom.Dihedral_get_multiplicity(self)
2517 
2518 
2519  def set_multiplicity(self, t):
2520  """set_multiplicity(Dihedral self, IMP::Int t)"""
2521  return _IMP_atom.Dihedral_set_multiplicity(self, t)
2522 
2523 
2524  def get_stiffness(self):
2525  """get_stiffness(Dihedral self) -> IMP::Float"""
2526  return _IMP_atom.Dihedral_get_stiffness(self)
2527 
2528 
2529  def set_stiffness(self, t):
2530  """set_stiffness(Dihedral self, IMP::Float t)"""
2531  return _IMP_atom.Dihedral_set_stiffness(self, t)
2532 
2533 
2534  def get_particle_key(i):
2535  """get_particle_key(unsigned int i) -> ParticleIndexKey"""
2536  return _IMP_atom.Dihedral_get_particle_key(i)
2537 
2538  get_particle_key = staticmethod(get_particle_key)
2539 
2540  def get_ideal_key():
2541  """get_ideal_key() -> FloatKey"""
2542  return _IMP_atom.Dihedral_get_ideal_key()
2543 
2544  get_ideal_key = staticmethod(get_ideal_key)
2545 
2546  def get_multiplicity_key():
2547  """get_multiplicity_key() -> IntKey"""
2548  return _IMP_atom.Dihedral_get_multiplicity_key()
2549 
2550  get_multiplicity_key = staticmethod(get_multiplicity_key)
2551 
2552  def get_stiffness_key():
2553  """get_stiffness_key() -> FloatKey"""
2554  return _IMP_atom.Dihedral_get_stiffness_key()
2555 
2556  get_stiffness_key = staticmethod(get_stiffness_key)
2557 
2558  def add_attribute(self, *args):
2559  """
2560  add_attribute(Dihedral self, FloatKey k, IMP::Float v, bool opt)
2561  add_attribute(Dihedral self, FloatKey a0, IMP::Float a1)
2562  add_attribute(Dihedral self, IntKey a0, IMP::Int a1)
2563  add_attribute(Dihedral self, StringKey a0, IMP::String a1)
2564  add_attribute(Dihedral self, ParticleIndexKey a0, Particle a1)
2565  add_attribute(Dihedral self, ObjectKey a0, Object a1)
2566  """
2567  return _IMP_atom.Dihedral_add_attribute(self, *args)
2568 
2569 
2570  def get_value(self, *args):
2571  """
2572  get_value(Dihedral self, FloatKey a0) -> IMP::Float
2573  get_value(Dihedral self, IntKey a0) -> IMP::Int
2574  get_value(Dihedral self, StringKey a0) -> IMP::String
2575  get_value(Dihedral self, ParticleIndexKey a0) -> Particle
2576  get_value(Dihedral self, ObjectKey a0) -> Object
2577  """
2578  return _IMP_atom.Dihedral_get_value(self, *args)
2579 
2580 
2581  def set_value(self, *args):
2582  """
2583  set_value(Dihedral self, FloatKey a0, IMP::Float a1)
2584  set_value(Dihedral self, IntKey a0, IMP::Int a1)
2585  set_value(Dihedral self, StringKey a0, IMP::String a1)
2586  set_value(Dihedral self, ParticleIndexKey a0, Particle a1)
2587  set_value(Dihedral self, ObjectKey a0, Object a1)
2588  """
2589  return _IMP_atom.Dihedral_set_value(self, *args)
2590 
2591 
2592  def remove_attribute(self, *args):
2593  """
2594  remove_attribute(Dihedral self, FloatKey a0)
2595  remove_attribute(Dihedral self, IntKey a0)
2596  remove_attribute(Dihedral self, StringKey a0)
2597  remove_attribute(Dihedral self, ParticleIndexKey a0)
2598  remove_attribute(Dihedral self, ObjectKey a0)
2599  """
2600  return _IMP_atom.Dihedral_remove_attribute(self, *args)
2601 
2602 
2603  def has_attribute(self, *args):
2604  """
2605  has_attribute(Dihedral self, FloatKey a0) -> bool
2606  has_attribute(Dihedral self, IntKey a0) -> bool
2607  has_attribute(Dihedral self, StringKey a0) -> bool
2608  has_attribute(Dihedral self, ParticleIndexKey a0) -> bool
2609  has_attribute(Dihedral self, ObjectKey a0) -> bool
2610  """
2611  return _IMP_atom.Dihedral_has_attribute(self, *args)
2612 
2613 
2614  def get_derivative(self, a0):
2615  """get_derivative(Dihedral self, FloatKey a0) -> double"""
2616  return _IMP_atom.Dihedral_get_derivative(self, a0)
2617 
2618 
2619  def get_name(self):
2620  """get_name(Dihedral self) -> std::string"""
2621  return _IMP_atom.Dihedral_get_name(self)
2622 
2623 
2624  def clear_caches(self):
2625  """clear_caches(Dihedral self)"""
2626  return _IMP_atom.Dihedral_clear_caches(self)
2627 
2628 
2629  def set_name(self, a0):
2630  """set_name(Dihedral self, std::string a0)"""
2631  return _IMP_atom.Dihedral_set_name(self, a0)
2632 
2633 
2634  def set_check_level(self, a0):
2635  """set_check_level(Dihedral self, IMP::CheckLevel a0)"""
2636  return _IMP_atom.Dihedral_set_check_level(self, a0)
2637 
2638 
2639  def add_to_derivative(self, a0, a1, a2):
2640  """add_to_derivative(Dihedral self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2641  return _IMP_atom.Dihedral_add_to_derivative(self, a0, a1, a2)
2642 
2643 
2644  def set_is_optimized(self, a0, a1):
2645  """set_is_optimized(Dihedral self, FloatKey a0, bool a1)"""
2646  return _IMP_atom.Dihedral_set_is_optimized(self, a0, a1)
2647 
2648 
2649  def get_is_optimized(self, a0):
2650  """get_is_optimized(Dihedral self, FloatKey a0) -> bool"""
2651  return _IMP_atom.Dihedral_get_is_optimized(self, a0)
2652 
2653 
2654  def get_check_level(self):
2655  """get_check_level(Dihedral self) -> IMP::CheckLevel"""
2656  return _IMP_atom.Dihedral_get_check_level(self)
2657 
2658 
2659  def __eq__(self, *args):
2660  """
2661  __eq__(Dihedral self, Dihedral o) -> bool
2662  __eq__(Dihedral self, Particle d) -> bool
2663  """
2664  return _IMP_atom.Dihedral___eq__(self, *args)
2665 
2666 
2667  def __ne__(self, *args):
2668  """
2669  __ne__(Dihedral self, Dihedral o) -> bool
2670  __ne__(Dihedral self, Particle d) -> bool
2671  """
2672  return _IMP_atom.Dihedral___ne__(self, *args)
2673 
2674 
2675  def __le__(self, *args):
2676  """
2677  __le__(Dihedral self, Dihedral o) -> bool
2678  __le__(Dihedral self, Particle d) -> bool
2679  """
2680  return _IMP_atom.Dihedral___le__(self, *args)
2681 
2682 
2683  def __lt__(self, *args):
2684  """
2685  __lt__(Dihedral self, Dihedral o) -> bool
2686  __lt__(Dihedral self, Particle d) -> bool
2687  """
2688  return _IMP_atom.Dihedral___lt__(self, *args)
2689 
2690 
2691  def __ge__(self, *args):
2692  """
2693  __ge__(Dihedral self, Dihedral o) -> bool
2694  __ge__(Dihedral self, Particle d) -> bool
2695  """
2696  return _IMP_atom.Dihedral___ge__(self, *args)
2697 
2698 
2699  def __gt__(self, *args):
2700  """
2701  __gt__(Dihedral self, Dihedral o) -> bool
2702  __gt__(Dihedral self, Particle d) -> bool
2703  """
2704  return _IMP_atom.Dihedral___gt__(self, *args)
2705 
2706 
2707  def __hash__(self):
2708  """__hash__(Dihedral self) -> std::size_t"""
2709  return _IMP_atom.Dihedral___hash__(self)
2710 
2711 
2712  def __str__(self):
2713  """__str__(Dihedral self) -> std::string"""
2714  return _IMP_atom.Dihedral___str__(self)
2715 
2716 
2717  def __repr__(self):
2718  """__repr__(Dihedral self) -> std::string"""
2719  return _IMP_atom.Dihedral___repr__(self)
2720 
2721  __swig_destroy__ = _IMP_atom.delete_Dihedral
2722  __del__ = lambda self: None
2723 Dihedral_swigregister = _IMP_atom.Dihedral_swigregister
2724 Dihedral_swigregister(Dihedral)
2725 
2726 def Dihedral_setup_particle(*args):
2727  """
2728  setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2729  Dihedral_setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2730  """
2731  return _IMP_atom.Dihedral_setup_particle(*args)
2732 
2733 def Dihedral_get_is_setup(*args):
2734  """
2735  get_is_setup(_ParticleAdaptor p) -> bool
2736  Dihedral_get_is_setup(Model m, ParticleIndex pi) -> bool
2737  """
2738  return _IMP_atom.Dihedral_get_is_setup(*args)
2739 
2740 def Dihedral_get_particle_key(i):
2741  """Dihedral_get_particle_key(unsigned int i) -> ParticleIndexKey"""
2742  return _IMP_atom.Dihedral_get_particle_key(i)
2743 
2744 def Dihedral_get_ideal_key():
2745  """Dihedral_get_ideal_key() -> FloatKey"""
2746  return _IMP_atom.Dihedral_get_ideal_key()
2747 
2748 def Dihedral_get_multiplicity_key():
2749  """Dihedral_get_multiplicity_key() -> IntKey"""
2750  return _IMP_atom.Dihedral_get_multiplicity_key()
2751 
2752 def Dihedral_get_stiffness_key():
2753  """Dihedral_get_stiffness_key() -> FloatKey"""
2754  return _IMP_atom.Dihedral_get_stiffness_key()
2755 
2756 class SmoothingFunction(IMP.Object):
2757  """Proxy of C++ IMP::atom::SmoothingFunction class."""
2758 
2759  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
2760 
2761  def __init__(self, *args, **kwargs):
2762  raise AttributeError("No constructor defined - class is abstract")
2763 
2764  def __call__(self, *args):
2765  """
2766  __call__(SmoothingFunction self, double score, double distance) -> double
2767  __call__(SmoothingFunction self, double score, double deriv, double distance) -> IMP::DerivativePair
2768  """
2769  return _IMP_atom.SmoothingFunction___call__(self, *args)
2770 
2771  __swig_destroy__ = _IMP_atom.delete_SmoothingFunction
2772  __del__ = lambda self: None
2773 
2774  def __str__(self):
2775  """__str__(SmoothingFunction self) -> std::string"""
2776  return _IMP_atom.SmoothingFunction___str__(self)
2777 
2778 
2779  def __repr__(self):
2780  """__repr__(SmoothingFunction self) -> std::string"""
2781  return _IMP_atom.SmoothingFunction___repr__(self)
2782 
2783 
2784  @staticmethod
2785  def get_from(o):
2786  return _object_cast_to_SmoothingFunction(o)
2787 
2788 SmoothingFunction_swigregister = _IMP_atom.SmoothingFunction_swigregister
2789 SmoothingFunction_swigregister(SmoothingFunction)
2790 
2791 class ForceSwitch(SmoothingFunction):
2792  """Proxy of C++ IMP::atom::ForceSwitch class."""
2793 
2794  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
2795 
2796  def __init__(self, min_distance, max_distance):
2797  """__init__(IMP::atom::ForceSwitch self, double min_distance, double max_distance) -> ForceSwitch"""
2798  this = _IMP_atom.new_ForceSwitch(min_distance, max_distance)
2799  try:
2800  self.this.append(this)
2801  except __builtin__.Exception:
2802  self.this = this
2803 
2804  def __call__(self, *args):
2805  """
2806  __call__(ForceSwitch self, double score, double distance) -> double
2807  __call__(ForceSwitch self, double score, double deriv, double distance) -> IMP::DerivativePair
2808  """
2809  return _IMP_atom.ForceSwitch___call__(self, *args)
2810 
2811 
2812  def get_version_info(self):
2813  """get_version_info(ForceSwitch self) -> VersionInfo"""
2814  return _IMP_atom.ForceSwitch_get_version_info(self)
2815 
2816 
2817  def __str__(self):
2818  """__str__(ForceSwitch self) -> std::string"""
2819  return _IMP_atom.ForceSwitch___str__(self)
2820 
2821 
2822  def __repr__(self):
2823  """__repr__(ForceSwitch self) -> std::string"""
2824  return _IMP_atom.ForceSwitch___repr__(self)
2825 
2826 
2827  @staticmethod
2828  def get_from(o):
2829  return _object_cast_to_ForceSwitch(o)
2830 
2831 ForceSwitch_swigregister = _IMP_atom.ForceSwitch_swigregister
2832 ForceSwitch_swigregister(ForceSwitch)
2833 
2834 class AngleSingletonScore(IMP.SingletonScore):
2835  """Proxy of C++ IMP::atom::AngleSingletonScore class."""
2836 
2837  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
2838 
2839  def __init__(self, f):
2840  """__init__(IMP::atom::AngleSingletonScore self, UnaryFunction f) -> AngleSingletonScore"""
2841  this = _IMP_atom.new_AngleSingletonScore(f)
2842  try:
2843  self.this.append(this)
2844  except __builtin__.Exception:
2845  self.this = this
2846 
2847  def do_get_inputs(self, m, pis):
2848  """do_get_inputs(AngleSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
2849  return _IMP_atom.AngleSingletonScore_do_get_inputs(self, m, pis)
2850 
2851 
2852  def get_version_info(self):
2853  """get_version_info(AngleSingletonScore self) -> VersionInfo"""
2854  return _IMP_atom.AngleSingletonScore_get_version_info(self)
2855 
2856 
2857  def __str__(self):
2858  """__str__(AngleSingletonScore self) -> std::string"""
2859  return _IMP_atom.AngleSingletonScore___str__(self)
2860 
2861 
2862  def __repr__(self):
2863  """__repr__(AngleSingletonScore self) -> std::string"""
2864  return _IMP_atom.AngleSingletonScore___repr__(self)
2865 
2866 
2867  @staticmethod
2868  def get_from(o):
2869  return _object_cast_to_AngleSingletonScore(o)
2870 
2871 AngleSingletonScore_swigregister = _IMP_atom.AngleSingletonScore_swigregister
2872 AngleSingletonScore_swigregister(AngleSingletonScore)
2873 
2874 class BondEndpointsRefiner(IMP.Refiner):
2875  """Proxy of C++ IMP::atom::BondEndpointsRefiner class."""
2876 
2877  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
2878 
2879  def __init__(self):
2880  """__init__(IMP::atom::BondEndpointsRefiner self) -> BondEndpointsRefiner"""
2881  this = _IMP_atom.new_BondEndpointsRefiner()
2882  try:
2883  self.this.append(this)
2884  except __builtin__.Exception:
2885  self.this = this
2886 
2887  def do_get_inputs(self, m, pis):
2888  """do_get_inputs(BondEndpointsRefiner self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
2889  return _IMP_atom.BondEndpointsRefiner_do_get_inputs(self, m, pis)
2890 
2891 
2892  def get_version_info(self):
2893  """get_version_info(BondEndpointsRefiner self) -> VersionInfo"""
2894  return _IMP_atom.BondEndpointsRefiner_get_version_info(self)
2895 
2896 
2897  def __str__(self):
2898  """__str__(BondEndpointsRefiner self) -> std::string"""
2899  return _IMP_atom.BondEndpointsRefiner___str__(self)
2900 
2901 
2902  def __repr__(self):
2903  """__repr__(BondEndpointsRefiner self) -> std::string"""
2904  return _IMP_atom.BondEndpointsRefiner___repr__(self)
2905 
2906 
2907  @staticmethod
2908  def get_from(o):
2909  return _object_cast_to_BondEndpointsRefiner(o)
2910 
2911 BondEndpointsRefiner_swigregister = _IMP_atom.BondEndpointsRefiner_swigregister
2912 BondEndpointsRefiner_swigregister(BondEndpointsRefiner)
2913 
2914 class BondPairContainer(IMP.PairContainer):
2915  """Proxy of C++ IMP::atom::BondPairContainer class."""
2916 
2917  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
2918 
2919  def __init__(self, sc):
2920  """__init__(IMP::atom::BondPairContainer self, SingletonContainer sc) -> BondPairContainer"""
2921  this = _IMP_atom.new_BondPairContainer(sc)
2922  try:
2923  self.this.append(this)
2924  except __builtin__.Exception:
2925  self.this = this
2926 
2927  def do_get_inputs(self):
2928  """do_get_inputs(BondPairContainer self) -> IMP::ModelObjectsTemp"""
2929  return _IMP_atom.BondPairContainer_do_get_inputs(self)
2930 
2931 
2932  def do_apply(self, sm):
2933  """do_apply(BondPairContainer self, PairModifier sm)"""
2934  return _IMP_atom.BondPairContainer_do_apply(self, sm)
2935 
2936 
2937  def get_version_info(self):
2938  """get_version_info(BondPairContainer self) -> VersionInfo"""
2939  return _IMP_atom.BondPairContainer_get_version_info(self)
2940 
2941 
2942  def __str__(self):
2943  """__str__(BondPairContainer self) -> std::string"""
2944  return _IMP_atom.BondPairContainer___str__(self)
2945 
2946 
2947  def __repr__(self):
2948  """__repr__(BondPairContainer self) -> std::string"""
2949  return _IMP_atom.BondPairContainer___repr__(self)
2950 
2951 
2952  @staticmethod
2953  def get_from(o):
2954  return _object_cast_to_BondPairContainer(o)
2955 
2956 BondPairContainer_swigregister = _IMP_atom.BondPairContainer_swigregister
2957 BondPairContainer_swigregister(BondPairContainer)
2958 
2959 class BondSingletonScore(IMP.SingletonScore):
2960  """Proxy of C++ IMP::atom::BondSingletonScore class."""
2961 
2962  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
2963 
2964  def __init__(self, f):
2965  """__init__(IMP::atom::BondSingletonScore self, UnaryFunction f) -> BondSingletonScore"""
2966  this = _IMP_atom.new_BondSingletonScore(f)
2967  try:
2968  self.this.append(this)
2969  except __builtin__.Exception:
2970  self.this = this
2971 
2972  def get_unary_function(self):
2973  """get_unary_function(BondSingletonScore self) -> UnaryFunction"""
2974  return _IMP_atom.BondSingletonScore_get_unary_function(self)
2975 
2976 
2977  def do_get_inputs(self, m, pis):
2978  """do_get_inputs(BondSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
2979  return _IMP_atom.BondSingletonScore_do_get_inputs(self, m, pis)
2980 
2981 
2982  def get_version_info(self):
2983  """get_version_info(BondSingletonScore self) -> VersionInfo"""
2984  return _IMP_atom.BondSingletonScore_get_version_info(self)
2985 
2986 
2987  def __str__(self):
2988  """__str__(BondSingletonScore self) -> std::string"""
2989  return _IMP_atom.BondSingletonScore___str__(self)
2990 
2991 
2992  def __repr__(self):
2993  """__repr__(BondSingletonScore self) -> std::string"""
2994  return _IMP_atom.BondSingletonScore___repr__(self)
2995 
2996 
2997  @staticmethod
2998  def get_from(o):
2999  return _object_cast_to_BondSingletonScore(o)
3000 
3001 BondSingletonScore_swigregister = _IMP_atom.BondSingletonScore_swigregister
3002 BondSingletonScore_swigregister(BondSingletonScore)
3003 
3004 class DihedralSingletonScore(IMP.SingletonScore):
3005  """Proxy of C++ IMP::atom::DihedralSingletonScore class."""
3006 
3007  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3008 
3009  def __init__(self):
3010  """__init__(IMP::atom::DihedralSingletonScore self) -> DihedralSingletonScore"""
3011  this = _IMP_atom.new_DihedralSingletonScore()
3012  try:
3013  self.this.append(this)
3014  except __builtin__.Exception:
3015  self.this = this
3016 
3017  def do_get_inputs(self, m, pis):
3018  """do_get_inputs(DihedralSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3019  return _IMP_atom.DihedralSingletonScore_do_get_inputs(self, m, pis)
3020 
3021 
3022  def get_version_info(self):
3023  """get_version_info(DihedralSingletonScore self) -> VersionInfo"""
3024  return _IMP_atom.DihedralSingletonScore_get_version_info(self)
3025 
3026 
3027  def __str__(self):
3028  """__str__(DihedralSingletonScore self) -> std::string"""
3029  return _IMP_atom.DihedralSingletonScore___str__(self)
3030 
3031 
3032  def __repr__(self):
3033  """__repr__(DihedralSingletonScore self) -> std::string"""
3034  return _IMP_atom.DihedralSingletonScore___repr__(self)
3035 
3036 
3037  @staticmethod
3038  def get_from(o):
3039  return _object_cast_to_DihedralSingletonScore(o)
3040 
3041 DihedralSingletonScore_swigregister = _IMP_atom.DihedralSingletonScore_swigregister
3042 DihedralSingletonScore_swigregister(DihedralSingletonScore)
3043 
3044 class ImproperSingletonScore(IMP.SingletonScore):
3045  """Proxy of C++ IMP::atom::ImproperSingletonScore class."""
3046 
3047  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3048 
3049  def __init__(self, f):
3050  """__init__(IMP::atom::ImproperSingletonScore self, UnaryFunction f) -> ImproperSingletonScore"""
3051  this = _IMP_atom.new_ImproperSingletonScore(f)
3052  try:
3053  self.this.append(this)
3054  except __builtin__.Exception:
3055  self.this = this
3056 
3057  def do_get_inputs(self, m, pis):
3058  """do_get_inputs(ImproperSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3059  return _IMP_atom.ImproperSingletonScore_do_get_inputs(self, m, pis)
3060 
3061 
3062  def get_version_info(self):
3063  """get_version_info(ImproperSingletonScore self) -> VersionInfo"""
3064  return _IMP_atom.ImproperSingletonScore_get_version_info(self)
3065 
3066 
3067  def __str__(self):
3068  """__str__(ImproperSingletonScore self) -> std::string"""
3069  return _IMP_atom.ImproperSingletonScore___str__(self)
3070 
3071 
3072  def __repr__(self):
3073  """__repr__(ImproperSingletonScore self) -> std::string"""
3074  return _IMP_atom.ImproperSingletonScore___repr__(self)
3075 
3076 
3077  @staticmethod
3078  def get_from(o):
3079  return _object_cast_to_ImproperSingletonScore(o)
3080 
3081 ImproperSingletonScore_swigregister = _IMP_atom.ImproperSingletonScore_swigregister
3082 ImproperSingletonScore_swigregister(ImproperSingletonScore)
3083 
3084 class CenterOfMass(IMP.Decorator):
3085  """Proxy of C++ IMP::atom::CenterOfMass class."""
3086 
3087  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3088 
3089  def get_constraint(self):
3090  """get_constraint(CenterOfMass self) -> Constraint"""
3091  return _IMP_atom.CenterOfMass_get_constraint(self)
3092 
3093 
3094  def get_mass(self):
3095  """get_mass(CenterOfMass self) -> IMP::Float"""
3096  return _IMP_atom.CenterOfMass_get_mass(self)
3097 
3098 
3099  def get_coordinate(self, i):
3100  """get_coordinate(CenterOfMass self, int i) -> IMP::Float"""
3101  return _IMP_atom.CenterOfMass_get_coordinate(self, i)
3102 
3103 
3104  def get_coordinates(self):
3105  """get_coordinates(CenterOfMass self) -> Vector3D"""
3106  return _IMP_atom.CenterOfMass_get_coordinates(self)
3107 
3108 
3109  def __init__(self, *args):
3110  """
3111  __init__(IMP::atom::CenterOfMass self) -> CenterOfMass
3112  __init__(IMP::atom::CenterOfMass self, Model m, ParticleIndex id) -> CenterOfMass
3113  __init__(IMP::atom::CenterOfMass self, _ParticleAdaptor d) -> CenterOfMass
3114  """
3115  this = _IMP_atom.new_CenterOfMass(*args)
3116  try:
3117  self.this.append(this)
3118  except __builtin__.Exception:
3119  self.this = this
3120 
3121  def show(self, *args):
3122  """
3123  show(CenterOfMass self, _ostream out)
3124  show(CenterOfMass self)
3125  """
3126  return _IMP_atom.CenterOfMass_show(self, *args)
3127 
3128 
3129  def setup_particle(*args):
3130  """
3131  setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor members) -> CenterOfMass
3132  setup_particle(_ParticleAdaptor decorator, _ParticleIndexesAdaptor members) -> CenterOfMass
3133  setup_particle(Model m, ParticleIndex pi, Refiner refiner) -> CenterOfMass
3134  setup_particle(_ParticleAdaptor decorator, Refiner refiner) -> CenterOfMass
3135  """
3136  return _IMP_atom.CenterOfMass_setup_particle(*args)
3137 
3138  setup_particle = staticmethod(setup_particle)
3139 
3140  def get_is_setup(*args):
3141  """
3142  get_is_setup(_ParticleAdaptor p) -> bool
3143  get_is_setup(Model m, ParticleIndex pi) -> bool
3144  """
3145  return _IMP_atom.CenterOfMass_get_is_setup(*args)
3146 
3147  get_is_setup = staticmethod(get_is_setup)
3148 
3149  def add_attribute(self, *args):
3150  """
3151  add_attribute(CenterOfMass self, FloatKey k, IMP::Float v, bool opt)
3152  add_attribute(CenterOfMass self, FloatKey a0, IMP::Float a1)
3153  add_attribute(CenterOfMass self, IntKey a0, IMP::Int a1)
3154  add_attribute(CenterOfMass self, StringKey a0, IMP::String a1)
3155  add_attribute(CenterOfMass self, ParticleIndexKey a0, Particle a1)
3156  add_attribute(CenterOfMass self, ObjectKey a0, Object a1)
3157  """
3158  return _IMP_atom.CenterOfMass_add_attribute(self, *args)
3159 
3160 
3161  def get_value(self, *args):
3162  """
3163  get_value(CenterOfMass self, FloatKey a0) -> IMP::Float
3164  get_value(CenterOfMass self, IntKey a0) -> IMP::Int
3165  get_value(CenterOfMass self, StringKey a0) -> IMP::String
3166  get_value(CenterOfMass self, ParticleIndexKey a0) -> Particle
3167  get_value(CenterOfMass self, ObjectKey a0) -> Object
3168  """
3169  return _IMP_atom.CenterOfMass_get_value(self, *args)
3170 
3171 
3172  def set_value(self, *args):
3173  """
3174  set_value(CenterOfMass self, FloatKey a0, IMP::Float a1)
3175  set_value(CenterOfMass self, IntKey a0, IMP::Int a1)
3176  set_value(CenterOfMass self, StringKey a0, IMP::String a1)
3177  set_value(CenterOfMass self, ParticleIndexKey a0, Particle a1)
3178  set_value(CenterOfMass self, ObjectKey a0, Object a1)
3179  """
3180  return _IMP_atom.CenterOfMass_set_value(self, *args)
3181 
3182 
3183  def remove_attribute(self, *args):
3184  """
3185  remove_attribute(CenterOfMass self, FloatKey a0)
3186  remove_attribute(CenterOfMass self, IntKey a0)
3187  remove_attribute(CenterOfMass self, StringKey a0)
3188  remove_attribute(CenterOfMass self, ParticleIndexKey a0)
3189  remove_attribute(CenterOfMass self, ObjectKey a0)
3190  """
3191  return _IMP_atom.CenterOfMass_remove_attribute(self, *args)
3192 
3193 
3194  def has_attribute(self, *args):
3195  """
3196  has_attribute(CenterOfMass self, FloatKey a0) -> bool
3197  has_attribute(CenterOfMass self, IntKey a0) -> bool
3198  has_attribute(CenterOfMass self, StringKey a0) -> bool
3199  has_attribute(CenterOfMass self, ParticleIndexKey a0) -> bool
3200  has_attribute(CenterOfMass self, ObjectKey a0) -> bool
3201  """
3202  return _IMP_atom.CenterOfMass_has_attribute(self, *args)
3203 
3204 
3205  def get_derivative(self, a0):
3206  """get_derivative(CenterOfMass self, FloatKey a0) -> double"""
3207  return _IMP_atom.CenterOfMass_get_derivative(self, a0)
3208 
3209 
3210  def get_name(self):
3211  """get_name(CenterOfMass self) -> std::string"""
3212  return _IMP_atom.CenterOfMass_get_name(self)
3213 
3214 
3215  def clear_caches(self):
3216  """clear_caches(CenterOfMass self)"""
3217  return _IMP_atom.CenterOfMass_clear_caches(self)
3218 
3219 
3220  def set_name(self, a0):
3221  """set_name(CenterOfMass self, std::string a0)"""
3222  return _IMP_atom.CenterOfMass_set_name(self, a0)
3223 
3224 
3225  def set_check_level(self, a0):
3226  """set_check_level(CenterOfMass self, IMP::CheckLevel a0)"""
3227  return _IMP_atom.CenterOfMass_set_check_level(self, a0)
3228 
3229 
3230  def add_to_derivative(self, a0, a1, a2):
3231  """add_to_derivative(CenterOfMass self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3232  return _IMP_atom.CenterOfMass_add_to_derivative(self, a0, a1, a2)
3233 
3234 
3235  def set_is_optimized(self, a0, a1):
3236  """set_is_optimized(CenterOfMass self, FloatKey a0, bool a1)"""
3237  return _IMP_atom.CenterOfMass_set_is_optimized(self, a0, a1)
3238 
3239 
3240  def get_is_optimized(self, a0):
3241  """get_is_optimized(CenterOfMass self, FloatKey a0) -> bool"""
3242  return _IMP_atom.CenterOfMass_get_is_optimized(self, a0)
3243 
3244 
3245  def get_check_level(self):
3246  """get_check_level(CenterOfMass self) -> IMP::CheckLevel"""
3247  return _IMP_atom.CenterOfMass_get_check_level(self)
3248 
3249 
3250  def __eq__(self, *args):
3251  """
3252  __eq__(CenterOfMass self, CenterOfMass o) -> bool
3253  __eq__(CenterOfMass self, Particle d) -> bool
3254  """
3255  return _IMP_atom.CenterOfMass___eq__(self, *args)
3256 
3257 
3258  def __ne__(self, *args):
3259  """
3260  __ne__(CenterOfMass self, CenterOfMass o) -> bool
3261  __ne__(CenterOfMass self, Particle d) -> bool
3262  """
3263  return _IMP_atom.CenterOfMass___ne__(self, *args)
3264 
3265 
3266  def __le__(self, *args):
3267  """
3268  __le__(CenterOfMass self, CenterOfMass o) -> bool
3269  __le__(CenterOfMass self, Particle d) -> bool
3270  """
3271  return _IMP_atom.CenterOfMass___le__(self, *args)
3272 
3273 
3274  def __lt__(self, *args):
3275  """
3276  __lt__(CenterOfMass self, CenterOfMass o) -> bool
3277  __lt__(CenterOfMass self, Particle d) -> bool
3278  """
3279  return _IMP_atom.CenterOfMass___lt__(self, *args)
3280 
3281 
3282  def __ge__(self, *args):
3283  """
3284  __ge__(CenterOfMass self, CenterOfMass o) -> bool
3285  __ge__(CenterOfMass self, Particle d) -> bool
3286  """
3287  return _IMP_atom.CenterOfMass___ge__(self, *args)
3288 
3289 
3290  def __gt__(self, *args):
3291  """
3292  __gt__(CenterOfMass self, CenterOfMass o) -> bool
3293  __gt__(CenterOfMass self, Particle d) -> bool
3294  """
3295  return _IMP_atom.CenterOfMass___gt__(self, *args)
3296 
3297 
3298  def __hash__(self):
3299  """__hash__(CenterOfMass self) -> std::size_t"""
3300  return _IMP_atom.CenterOfMass___hash__(self)
3301 
3302 
3303  def __str__(self):
3304  """__str__(CenterOfMass self) -> std::string"""
3305  return _IMP_atom.CenterOfMass___str__(self)
3306 
3307 
3308  def __repr__(self):
3309  """__repr__(CenterOfMass self) -> std::string"""
3310  return _IMP_atom.CenterOfMass___repr__(self)
3311 
3312  __swig_destroy__ = _IMP_atom.delete_CenterOfMass
3313  __del__ = lambda self: None
3314 CenterOfMass_swigregister = _IMP_atom.CenterOfMass_swigregister
3315 CenterOfMass_swigregister(CenterOfMass)
3316 
3317 def CenterOfMass_setup_particle(*args):
3318  """
3319  setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor members) -> CenterOfMass
3320  setup_particle(_ParticleAdaptor decorator, _ParticleIndexesAdaptor members) -> CenterOfMass
3321  setup_particle(Model m, ParticleIndex pi, Refiner refiner) -> CenterOfMass
3322  CenterOfMass_setup_particle(_ParticleAdaptor decorator, Refiner refiner) -> CenterOfMass
3323  """
3324  return _IMP_atom.CenterOfMass_setup_particle(*args)
3325 
3326 def CenterOfMass_get_is_setup(*args):
3327  """
3328  get_is_setup(_ParticleAdaptor p) -> bool
3329  CenterOfMass_get_is_setup(Model m, ParticleIndex pi) -> bool
3330  """
3331  return _IMP_atom.CenterOfMass_get_is_setup(*args)
3332 
3333 class CoverBond(IMP.SingletonModifier):
3334  """Proxy of C++ IMP::atom::CoverBond class."""
3335 
3336  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3337 
3338  def __init__(self):
3339  """__init__(IMP::atom::CoverBond self) -> CoverBond"""
3340  this = _IMP_atom.new_CoverBond()
3341  try:
3342  self.this.append(this)
3343  except __builtin__.Exception:
3344  self.this = this
3345 
3346  def do_get_inputs(self, m, pis):
3347  """do_get_inputs(CoverBond self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3348  return _IMP_atom.CoverBond_do_get_inputs(self, m, pis)
3349 
3350 
3351  def do_get_outputs(self, m, pis):
3352  """do_get_outputs(CoverBond self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3353  return _IMP_atom.CoverBond_do_get_outputs(self, m, pis)
3354 
3355 
3356  def get_version_info(self):
3357  """get_version_info(CoverBond self) -> VersionInfo"""
3358  return _IMP_atom.CoverBond_get_version_info(self)
3359 
3360 
3361  def __str__(self):
3362  """__str__(CoverBond self) -> std::string"""
3363  return _IMP_atom.CoverBond___str__(self)
3364 
3365 
3366  def __repr__(self):
3367  """__repr__(CoverBond self) -> std::string"""
3368  return _IMP_atom.CoverBond___repr__(self)
3369 
3370 
3371  @staticmethod
3372  def get_from(o):
3373  return _object_cast_to_CoverBond(o)
3374 
3375 CoverBond_swigregister = _IMP_atom.CoverBond_swigregister
3376 CoverBond_swigregister(CoverBond)
3377 
3378 class Simulator(IMP.Optimizer):
3379  """Proxy of C++ IMP::atom::Simulator class."""
3380 
3381  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3382 
3383  def __init__(self, *args):
3384  """
3385  __init__(IMP::atom::Simulator self, Model m, std::string name, double wave_factor=1.0) -> Simulator
3386  __init__(IMP::atom::Simulator self, Model m, std::string name) -> Simulator
3387  __init__(IMP::atom::Simulator self, Model m) -> Simulator
3388  """
3389  if self.__class__ == Simulator:
3390  _self = None
3391  else:
3392  _self = self
3393  this = _IMP_atom.new_Simulator(_self, *args)
3394  try:
3395  self.this.append(this)
3396  except __builtin__.Exception:
3397  self.this = this
3398 
3399  if self.__class__ != Simulator:
3400  _director_objects.register(self)
3401 
3402 
3403 
3404 
3405  def simulate(self, time_in_fs):
3406  """simulate(Simulator self, double time_in_fs) -> double"""
3407  return _IMP_atom.Simulator_simulate(self, time_in_fs)
3408 
3409 
3410  def simulate_wave(self, time_in_fs, max_time_step_factor=10.0, base=1.5):
3411  """
3412  simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0, double base=1.5) -> double
3413  simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0) -> double
3414  simulate_wave(Simulator self, double time_in_fs) -> double
3415  """
3416  return _IMP_atom.Simulator_simulate_wave(self, time_in_fs, max_time_step_factor, base)
3417 
3418 
3419  def get_temperature(self):
3420  """get_temperature(Simulator self) -> double"""
3421  return _IMP_atom.Simulator_get_temperature(self)
3422 
3423 
3424  def set_temperature(self, d):
3425  """set_temperature(Simulator self, double d)"""
3426  return _IMP_atom.Simulator_set_temperature(self, d)
3427 
3428 
3429  def set_maximum_time_step(self, ts):
3430  """set_maximum_time_step(Simulator self, double ts)"""
3431  return _IMP_atom.Simulator_set_maximum_time_step(self, ts)
3432 
3433 
3434  def get_maximum_time_step(self):
3435  """get_maximum_time_step(Simulator self) -> double"""
3436  return _IMP_atom.Simulator_get_maximum_time_step(self)
3437 
3438 
3439  def get_last_time_step(self):
3440  """get_last_time_step(Simulator self) -> double"""
3441  return _IMP_atom.Simulator_get_last_time_step(self)
3442 
3443 
3444  def set_time_step(self, ts):
3445  """set_time_step(Simulator self, double ts)"""
3446  return _IMP_atom.Simulator_set_time_step(self, ts)
3447 
3448 
3449  def get_kt(self):
3450  """get_kt(Simulator self) -> double"""
3451  return _IMP_atom.Simulator_get_kt(self)
3452 
3453 
3454  def get_current_time(self):
3455  """get_current_time(Simulator self) -> double"""
3456  return _IMP_atom.Simulator_get_current_time(self)
3457 
3458 
3459  def set_current_time(self, ct):
3460  """set_current_time(Simulator self, double ct)"""
3461  return _IMP_atom.Simulator_set_current_time(self, ct)
3462 
3463 
3464  def get_simulation_particles(self):
3465  """get_simulation_particles(Simulator self) -> IMP::ParticlesTemp"""
3466  return _IMP_atom.Simulator_get_simulation_particles(self)
3467 
3468 
3469  def get_simulation_particle_indexes(self):
3470  """get_simulation_particle_indexes(Simulator self) -> IMP::ParticleIndexes"""
3471  return _IMP_atom.Simulator_get_simulation_particle_indexes(self)
3472 
3473 
3474  def remove_particle(self, d):
3475  """remove_particle(Simulator self, Particle d)"""
3476  return _IMP_atom.Simulator_remove_particle(self, d)
3477 
3478 
3479  def remove_particles(self, d):
3480  """remove_particles(Simulator self, IMP::Particles const & d)"""
3481  return _IMP_atom.Simulator_remove_particles(self, d)
3482 
3483 
3484  def set_particles(self, ps):
3485  """set_particles(Simulator self, IMP::Particles const & ps)"""
3486  return _IMP_atom.Simulator_set_particles(self, ps)
3487 
3488 
3489  def set_particles_order(self, objs):
3490  """set_particles_order(Simulator self, IMP::Particles const & objs)"""
3491  return _IMP_atom.Simulator_set_particles_order(self, objs)
3492 
3493 
3494  def add_particle(self, obj):
3495  """add_particle(Simulator self, Particle obj) -> unsigned int"""
3496  return _IMP_atom.Simulator_add_particle(self, obj)
3497 
3498 
3499  def add_particles(self, objs):
3500  """add_particles(Simulator self, IMP::Particles const & objs)"""
3501  return _IMP_atom.Simulator_add_particles(self, objs)
3502 
3503 
3504  def clear_particles(self):
3505  """clear_particles(Simulator self)"""
3506  return _IMP_atom.Simulator_clear_particles(self)
3507 
3508 
3509  def get_number_of_particles(self):
3510  """get_number_of_particles(Simulator self) -> unsigned int"""
3511  return _IMP_atom.Simulator_get_number_of_particles(self)
3512 
3513 
3514  def get_has_particles(self):
3515  """get_has_particles(Simulator self) -> bool"""
3516  return _IMP_atom.Simulator_get_has_particles(self)
3517 
3518 
3519  def get_particle(self, i):
3520  """get_particle(Simulator self, unsigned int i) -> Particle"""
3521  return _IMP_atom.Simulator_get_particle(self, i)
3522 
3523 
3524  def get_particles(self):
3525  """get_particles(Simulator self) -> IMP::Particles"""
3526  return _IMP_atom.Simulator_get_particles(self)
3527 
3528 
3529  def reserve_particles(self, sz):
3530  """reserve_particles(Simulator self, unsigned int sz)"""
3531  return _IMP_atom.Simulator_reserve_particles(self, sz)
3532 
3533 
3534  def do_optimize(self, max_steps):
3535  """do_optimize(Simulator self, unsigned int max_steps) -> IMP::Float"""
3536  return _IMP_atom.Simulator_do_optimize(self, max_steps)
3537 
3538 
3539  def setup(self, arg0):
3540  """setup(Simulator self, IMP::ParticleIndexes const & arg0)"""
3541  return _IMP_atom.Simulator_setup(self, arg0)
3542 
3543 
3544  def do_step(self, sc, dt):
3545  """do_step(Simulator self, IMP::ParticleIndexes const & sc, double dt) -> double"""
3546  return _IMP_atom.Simulator_do_step(self, sc, dt)
3547 
3548 
3549  def get_is_simulation_particle(self, p):
3550  """get_is_simulation_particle(Simulator self, ParticleIndex p) -> bool"""
3551  return _IMP_atom.Simulator_get_is_simulation_particle(self, p)
3552 
3553 
3554  def do_simulate(self, time):
3555  """do_simulate(Simulator self, double time) -> double"""
3556  return _IMP_atom.Simulator_do_simulate(self, time)
3557 
3558 
3559  def do_simulate_wave(self, time_in_fs, max_time_step_factor=10.0, base=1.5):
3560  """
3561  do_simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0, double base=1.5) -> double
3562  do_simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0) -> double
3563  do_simulate_wave(Simulator self, double time_in_fs) -> double
3564  """
3565  return _IMP_atom.Simulator_do_simulate_wave(self, time_in_fs, max_time_step_factor, base)
3566 
3567 
3568  def __str__(self):
3569  """__str__(Simulator self) -> std::string"""
3570  return _IMP_atom.Simulator___str__(self)
3571 
3572 
3573  def __repr__(self):
3574  """__repr__(Simulator self) -> std::string"""
3575  return _IMP_atom.Simulator___repr__(self)
3576 
3577 
3578  @staticmethod
3579  def get_from(o):
3580  return _object_cast_to_Simulator(o)
3581 
3582 
3583  def get_type_name(self):
3584  return self.__class__.__name__
3585  def do_show(self, out):
3586  pass
3587  def get_version_info(self):
3588  if"IMP::atom" == "IMP":
3589  return VersionInfo(self.__module__,
3590  __import__(self.__module__).get_module_version())
3591  else:
3592  return IMP.VersionInfo(self.__module__,
3593  __import__(self.__module__).get_module_version())
3594  @staticmethod
3595  def get_from(o):
3596  return _object_cast_to_Simulator(o)
3597 
3598  __swig_destroy__ = _IMP_atom.delete_Simulator
3599  __del__ = lambda self: None
3600  def __disown__(self):
3601  self.this.disown()
3602  _IMP_atom.disown_Simulator(self)
3603  return weakref_proxy(self)
3604 
3605  def do_destroy(self):
3606  """do_destroy(Simulator self)"""
3607  return _IMP_atom.Simulator_do_destroy(self)
3608 
3609 
3610  def handle_set_has_required_score_states(self, arg0):
3611  """handle_set_has_required_score_states(Simulator self, bool arg0)"""
3612  return _IMP_atom.Simulator_handle_set_has_required_score_states(self, arg0)
3613 
3614 
3615  def do_get_inputs(self):
3616  """do_get_inputs(Simulator self) -> IMP::ModelObjectsTemp"""
3617  return _IMP_atom.Simulator_do_get_inputs(self)
3618 
3619 
3620  def do_get_outputs(self):
3621  """do_get_outputs(Simulator self) -> IMP::ModelObjectsTemp"""
3622  return _IMP_atom.Simulator_do_get_outputs(self)
3623 
3624 
3625  def do_get_interactions(self):
3626  """do_get_interactions(Simulator self) -> IMP::ModelObjectsTemps"""
3627  return _IMP_atom.Simulator_do_get_interactions(self)
3628 
3629 Simulator_swigregister = _IMP_atom.Simulator_swigregister
3630 Simulator_swigregister(Simulator)
3631 
3632 IMP_ATOM_DEFAULT_BD_RANDOM_POOL_SIZE = _IMP_atom.IMP_ATOM_DEFAULT_BD_RANDOM_POOL_SIZE
3633 class BrownianDynamics(Simulator):
3634  """Proxy of C++ IMP::atom::BrownianDynamics class."""
3635 
3636  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3637 
3638  def __init__(self, *args):
3639  """
3640  __init__(IMP::atom::BrownianDynamics self, Model m, std::string name, double wave_factor=1.0, unsigned int random_pool_size=10000) -> BrownianDynamics
3641  __init__(IMP::atom::BrownianDynamics self, Model m, std::string name, double wave_factor=1.0) -> BrownianDynamics
3642  __init__(IMP::atom::BrownianDynamics self, Model m, std::string name) -> BrownianDynamics
3643  __init__(IMP::atom::BrownianDynamics self, Model m) -> BrownianDynamics
3644  """
3645  this = _IMP_atom.new_BrownianDynamics(*args)
3646  try:
3647  self.this.append(this)
3648  except __builtin__.Exception:
3649  self.this = this
3650 
3651  def set_maximum_move(self, ms_in_A):
3652  """set_maximum_move(BrownianDynamics self, double ms_in_A)"""
3653  return _IMP_atom.BrownianDynamics_set_maximum_move(self, ms_in_A)
3654 
3655 
3656  def set_use_stochastic_runge_kutta(self, tf):
3657  """set_use_stochastic_runge_kutta(BrownianDynamics self, bool tf)"""
3658  return _IMP_atom.BrownianDynamics_set_use_stochastic_runge_kutta(self, tf)
3659 
3660 
3661  def get_version_info(self):
3662  """get_version_info(BrownianDynamics self) -> VersionInfo"""
3663  return _IMP_atom.BrownianDynamics_get_version_info(self)
3664 
3665 
3666  def __str__(self):
3667  """__str__(BrownianDynamics self) -> std::string"""
3668  return _IMP_atom.BrownianDynamics___str__(self)
3669 
3670 
3671  def __repr__(self):
3672  """__repr__(BrownianDynamics self) -> std::string"""
3673  return _IMP_atom.BrownianDynamics___repr__(self)
3674 
3675 
3676  @staticmethod
3677  def get_from(o):
3678  return _object_cast_to_BrownianDynamics(o)
3679 
3680 BrownianDynamics_swigregister = _IMP_atom.BrownianDynamics_swigregister
3681 BrownianDynamics_swigregister(BrownianDynamics)
3682 
3683 
3685  """get_maximum_time_step_estimate(BrownianDynamics bd) -> double"""
3686  return _IMP_atom.get_maximum_time_step_estimate(bd)
3687 
3688 def get_harmonic_sigma(D, f):
3689  """get_harmonic_sigma(double D, double f) -> double"""
3690  return _IMP_atom.get_harmonic_sigma(D, f)
3691 class BrownianDynamicsTAMD(BrownianDynamics):
3692  """Proxy of C++ IMP::atom::BrownianDynamicsTAMD class."""
3693 
3694  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3695 
3696  def __init__(self, *args):
3697  """
3698  __init__(IMP::atom::BrownianDynamicsTAMD self, Model m, std::string name, double wave_factor=1.0) -> BrownianDynamicsTAMD
3699  __init__(IMP::atom::BrownianDynamicsTAMD self, Model m, std::string name) -> BrownianDynamicsTAMD
3700  __init__(IMP::atom::BrownianDynamicsTAMD self, Model m) -> BrownianDynamicsTAMD
3701  """
3702  this = _IMP_atom.new_BrownianDynamicsTAMD(*args)
3703  try:
3704  self.this.append(this)
3705  except __builtin__.Exception:
3706  self.this = this
3707 
3708  def __str__(self):
3709  """__str__(BrownianDynamicsTAMD self) -> std::string"""
3710  return _IMP_atom.BrownianDynamicsTAMD___str__(self)
3711 
3712 
3713  def __repr__(self):
3714  """__repr__(BrownianDynamicsTAMD self) -> std::string"""
3715  return _IMP_atom.BrownianDynamicsTAMD___repr__(self)
3716 
3717 
3718  @staticmethod
3719  def get_from(o):
3720  return _object_cast_to_BrownianDynamicsTAMD(o)
3721 
3722  __swig_destroy__ = _IMP_atom.delete_BrownianDynamicsTAMD
3723  __del__ = lambda self: None
3724 BrownianDynamicsTAMD_swigregister = _IMP_atom.BrownianDynamicsTAMD_swigregister
3725 BrownianDynamicsTAMD_swigregister(BrownianDynamicsTAMD)
3726 
3727 class Diffusion(IMP.core.XYZ):
3728  """Proxy of C++ IMP::atom::Diffusion class."""
3729 
3730  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3731 
3732  def __init__(self, *args):
3733  """
3734  __init__(IMP::atom::Diffusion self) -> Diffusion
3735  __init__(IMP::atom::Diffusion self, Model m, ParticleIndex id) -> Diffusion
3736  __init__(IMP::atom::Diffusion self, _ParticleAdaptor d) -> Diffusion
3737  """
3738  this = _IMP_atom.new_Diffusion(*args)
3739  try:
3740  self.this.append(this)
3741  except __builtin__.Exception:
3742  self.this = this
3743 
3744  def show(self, *args):
3745  """
3746  show(Diffusion self, _ostream out)
3747  show(Diffusion self)
3748  """
3749  return _IMP_atom.Diffusion_show(self, *args)
3750 
3751 
3752  def setup_particle(*args):
3753  """
3754  setup_particle(Model m, ParticleIndex pi, IMP::Float D) -> Diffusion
3755  setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
3756  setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
3757  setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
3758  setup_particle(Model m, ParticleIndex pi) -> Diffusion
3759  setup_particle(_ParticleAdaptor decorator) -> Diffusion
3760  """
3761  return _IMP_atom.Diffusion_setup_particle(*args)
3762 
3763  setup_particle = staticmethod(setup_particle)
3764 
3765  def get_is_setup(*args):
3766  """
3767  get_is_setup(_ParticleAdaptor p) -> bool
3768  get_is_setup(Model m, ParticleIndex p) -> bool
3769  """
3770  return _IMP_atom.Diffusion_get_is_setup(*args)
3771 
3772  get_is_setup = staticmethod(get_is_setup)
3773 
3774  def set_diffusion_coefficient(self, d):
3775  """set_diffusion_coefficient(Diffusion self, double d)"""
3776  return _IMP_atom.Diffusion_set_diffusion_coefficient(self, d)
3777 
3778 
3779  def get_diffusion_coefficient(self):
3780  """get_diffusion_coefficient(Diffusion self) -> double"""
3781  return _IMP_atom.Diffusion_get_diffusion_coefficient(self)
3782 
3783 
3784  def get_diffusion_coefficient_key():
3785  """get_diffusion_coefficient_key() -> FloatKey"""
3786  return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
3787 
3788  get_diffusion_coefficient_key = staticmethod(get_diffusion_coefficient_key)
3789 
3790  def add_attribute(self, *args):
3791  """
3792  add_attribute(Diffusion self, FloatKey k, IMP::Float v, bool opt)
3793  add_attribute(Diffusion self, FloatKey a0, IMP::Float a1)
3794  add_attribute(Diffusion self, IntKey a0, IMP::Int a1)
3795  add_attribute(Diffusion self, StringKey a0, IMP::String a1)
3796  add_attribute(Diffusion self, ParticleIndexKey a0, Particle a1)
3797  add_attribute(Diffusion self, ObjectKey a0, Object a1)
3798  """
3799  return _IMP_atom.Diffusion_add_attribute(self, *args)
3800 
3801 
3802  def get_value(self, *args):
3803  """
3804  get_value(Diffusion self, FloatKey a0) -> IMP::Float
3805  get_value(Diffusion self, IntKey a0) -> IMP::Int
3806  get_value(Diffusion self, StringKey a0) -> IMP::String
3807  get_value(Diffusion self, ParticleIndexKey a0) -> Particle
3808  get_value(Diffusion self, ObjectKey a0) -> Object
3809  """
3810  return _IMP_atom.Diffusion_get_value(self, *args)
3811 
3812 
3813  def set_value(self, *args):
3814  """
3815  set_value(Diffusion self, FloatKey a0, IMP::Float a1)
3816  set_value(Diffusion self, IntKey a0, IMP::Int a1)
3817  set_value(Diffusion self, StringKey a0, IMP::String a1)
3818  set_value(Diffusion self, ParticleIndexKey a0, Particle a1)
3819  set_value(Diffusion self, ObjectKey a0, Object a1)
3820  """
3821  return _IMP_atom.Diffusion_set_value(self, *args)
3822 
3823 
3824  def remove_attribute(self, *args):
3825  """
3826  remove_attribute(Diffusion self, FloatKey a0)
3827  remove_attribute(Diffusion self, IntKey a0)
3828  remove_attribute(Diffusion self, StringKey a0)
3829  remove_attribute(Diffusion self, ParticleIndexKey a0)
3830  remove_attribute(Diffusion self, ObjectKey a0)
3831  """
3832  return _IMP_atom.Diffusion_remove_attribute(self, *args)
3833 
3834 
3835  def has_attribute(self, *args):
3836  """
3837  has_attribute(Diffusion self, FloatKey a0) -> bool
3838  has_attribute(Diffusion self, IntKey a0) -> bool
3839  has_attribute(Diffusion self, StringKey a0) -> bool
3840  has_attribute(Diffusion self, ParticleIndexKey a0) -> bool
3841  has_attribute(Diffusion self, ObjectKey a0) -> bool
3842  """
3843  return _IMP_atom.Diffusion_has_attribute(self, *args)
3844 
3845 
3846  def get_derivative(self, a0):
3847  """get_derivative(Diffusion self, FloatKey a0) -> double"""
3848  return _IMP_atom.Diffusion_get_derivative(self, a0)
3849 
3850 
3851  def get_name(self):
3852  """get_name(Diffusion self) -> std::string"""
3853  return _IMP_atom.Diffusion_get_name(self)
3854 
3855 
3856  def clear_caches(self):
3857  """clear_caches(Diffusion self)"""
3858  return _IMP_atom.Diffusion_clear_caches(self)
3859 
3860 
3861  def set_name(self, a0):
3862  """set_name(Diffusion self, std::string a0)"""
3863  return _IMP_atom.Diffusion_set_name(self, a0)
3864 
3865 
3866  def set_check_level(self, a0):
3867  """set_check_level(Diffusion self, IMP::CheckLevel a0)"""
3868  return _IMP_atom.Diffusion_set_check_level(self, a0)
3869 
3870 
3871  def add_to_derivative(self, a0, a1, a2):
3872  """add_to_derivative(Diffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3873  return _IMP_atom.Diffusion_add_to_derivative(self, a0, a1, a2)
3874 
3875 
3876  def set_is_optimized(self, a0, a1):
3877  """set_is_optimized(Diffusion self, FloatKey a0, bool a1)"""
3878  return _IMP_atom.Diffusion_set_is_optimized(self, a0, a1)
3879 
3880 
3881  def get_is_optimized(self, a0):
3882  """get_is_optimized(Diffusion self, FloatKey a0) -> bool"""
3883  return _IMP_atom.Diffusion_get_is_optimized(self, a0)
3884 
3885 
3886  def get_check_level(self):
3887  """get_check_level(Diffusion self) -> IMP::CheckLevel"""
3888  return _IMP_atom.Diffusion_get_check_level(self)
3889 
3890 
3891  def __eq__(self, *args):
3892  """
3893  __eq__(Diffusion self, Diffusion o) -> bool
3894  __eq__(Diffusion self, Particle d) -> bool
3895  """
3896  return _IMP_atom.Diffusion___eq__(self, *args)
3897 
3898 
3899  def __ne__(self, *args):
3900  """
3901  __ne__(Diffusion self, Diffusion o) -> bool
3902  __ne__(Diffusion self, Particle d) -> bool
3903  """
3904  return _IMP_atom.Diffusion___ne__(self, *args)
3905 
3906 
3907  def __le__(self, *args):
3908  """
3909  __le__(Diffusion self, Diffusion o) -> bool
3910  __le__(Diffusion self, Particle d) -> bool
3911  """
3912  return _IMP_atom.Diffusion___le__(self, *args)
3913 
3914 
3915  def __lt__(self, *args):
3916  """
3917  __lt__(Diffusion self, Diffusion o) -> bool
3918  __lt__(Diffusion self, Particle d) -> bool
3919  """
3920  return _IMP_atom.Diffusion___lt__(self, *args)
3921 
3922 
3923  def __ge__(self, *args):
3924  """
3925  __ge__(Diffusion self, Diffusion o) -> bool
3926  __ge__(Diffusion self, Particle d) -> bool
3927  """
3928  return _IMP_atom.Diffusion___ge__(self, *args)
3929 
3930 
3931  def __gt__(self, *args):
3932  """
3933  __gt__(Diffusion self, Diffusion o) -> bool
3934  __gt__(Diffusion self, Particle d) -> bool
3935  """
3936  return _IMP_atom.Diffusion___gt__(self, *args)
3937 
3938 
3939  def __hash__(self):
3940  """__hash__(Diffusion self) -> std::size_t"""
3941  return _IMP_atom.Diffusion___hash__(self)
3942 
3943 
3944  def __str__(self):
3945  """__str__(Diffusion self) -> std::string"""
3946  return _IMP_atom.Diffusion___str__(self)
3947 
3948 
3949  def __repr__(self):
3950  """__repr__(Diffusion self) -> std::string"""
3951  return _IMP_atom.Diffusion___repr__(self)
3952 
3953  __swig_destroy__ = _IMP_atom.delete_Diffusion
3954  __del__ = lambda self: None
3955 Diffusion_swigregister = _IMP_atom.Diffusion_swigregister
3956 Diffusion_swigregister(Diffusion)
3957 
3958 def Diffusion_setup_particle(*args):
3959  """
3960  setup_particle(Model m, ParticleIndex pi, IMP::Float D) -> Diffusion
3961  setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
3962  setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
3963  setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
3964  setup_particle(Model m, ParticleIndex pi) -> Diffusion
3965  Diffusion_setup_particle(_ParticleAdaptor decorator) -> Diffusion
3966  """
3967  return _IMP_atom.Diffusion_setup_particle(*args)
3968 
3969 def Diffusion_get_is_setup(*args):
3970  """
3971  get_is_setup(_ParticleAdaptor p) -> bool
3972  Diffusion_get_is_setup(Model m, ParticleIndex p) -> bool
3973  """
3974  return _IMP_atom.Diffusion_get_is_setup(*args)
3975 
3976 def Diffusion_get_diffusion_coefficient_key():
3977  """Diffusion_get_diffusion_coefficient_key() -> FloatKey"""
3978  return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
3979 
3980 
3981 def get_diffusion_coefficient_from_cm2_per_second(din):
3982  """get_diffusion_coefficient_from_cm2_per_second(double din) -> double"""
3983  return _IMP_atom.get_diffusion_coefficient_from_cm2_per_second(din)
3984 class RigidBodyDiffusion(Diffusion):
3985  """Proxy of C++ IMP::atom::RigidBodyDiffusion class."""
3986 
3987  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3988 
3989  def __init__(self, *args):
3990  """
3991  __init__(IMP::atom::RigidBodyDiffusion self) -> RigidBodyDiffusion
3992  __init__(IMP::atom::RigidBodyDiffusion self, Model m, ParticleIndex id) -> RigidBodyDiffusion
3993  __init__(IMP::atom::RigidBodyDiffusion self, _ParticleAdaptor d) -> RigidBodyDiffusion
3994  """
3995  this = _IMP_atom.new_RigidBodyDiffusion(*args)
3996  try:
3997  self.this.append(this)
3998  except __builtin__.Exception:
3999  self.this = this
4000 
4001  def show(self, *args):
4002  """
4003  show(RigidBodyDiffusion self, _ostream out)
4004  show(RigidBodyDiffusion self)
4005  """
4006  return _IMP_atom.RigidBodyDiffusion_show(self, *args)
4007 
4008 
4009  def setup_particle(*args):
4010  """
4011  setup_particle(Model m, ParticleIndex pi) -> RigidBodyDiffusion
4012  setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
4013  """
4014  return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
4015 
4016  setup_particle = staticmethod(setup_particle)
4017 
4019  """get_rotational_diffusion_coefficient(RigidBodyDiffusion self) -> double"""
4020  return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient(self)
4021 
4022 
4023  def set_rotational_diffusion_coefficient(self, d):
4024  """set_rotational_diffusion_coefficient(RigidBodyDiffusion self, double d)"""
4025  return _IMP_atom.RigidBodyDiffusion_set_rotational_diffusion_coefficient(self, d)
4026 
4027 
4028  def get_is_setup(*args):
4029  """
4030  get_is_setup(_ParticleAdaptor p) -> bool
4031  get_is_setup(Model m, ParticleIndex p) -> bool
4032  """
4033  return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
4034 
4035  get_is_setup = staticmethod(get_is_setup)
4036 
4037  def get_rotational_diffusion_coefficient_key():
4038  """get_rotational_diffusion_coefficient_key() -> FloatKey"""
4039  return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
4040 
4041  get_rotational_diffusion_coefficient_key = staticmethod(get_rotational_diffusion_coefficient_key)
4042 
4043  def add_attribute(self, *args):
4044  """
4045  add_attribute(RigidBodyDiffusion self, FloatKey k, IMP::Float v, bool opt)
4046  add_attribute(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
4047  add_attribute(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
4048  add_attribute(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
4049  add_attribute(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
4050  add_attribute(RigidBodyDiffusion self, ObjectKey a0, Object a1)
4051  """
4052  return _IMP_atom.RigidBodyDiffusion_add_attribute(self, *args)
4053 
4054 
4055  def get_value(self, *args):
4056  """
4057  get_value(RigidBodyDiffusion self, FloatKey a0) -> IMP::Float
4058  get_value(RigidBodyDiffusion self, IntKey a0) -> IMP::Int
4059  get_value(RigidBodyDiffusion self, StringKey a0) -> IMP::String
4060  get_value(RigidBodyDiffusion self, ParticleIndexKey a0) -> Particle
4061  get_value(RigidBodyDiffusion self, ObjectKey a0) -> Object
4062  """
4063  return _IMP_atom.RigidBodyDiffusion_get_value(self, *args)
4064 
4065 
4066  def set_value(self, *args):
4067  """
4068  set_value(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
4069  set_value(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
4070  set_value(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
4071  set_value(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
4072  set_value(RigidBodyDiffusion self, ObjectKey a0, Object a1)
4073  """
4074  return _IMP_atom.RigidBodyDiffusion_set_value(self, *args)
4075 
4076 
4077  def remove_attribute(self, *args):
4078  """
4079  remove_attribute(RigidBodyDiffusion self, FloatKey a0)
4080  remove_attribute(RigidBodyDiffusion self, IntKey a0)
4081  remove_attribute(RigidBodyDiffusion self, StringKey a0)
4082  remove_attribute(RigidBodyDiffusion self, ParticleIndexKey a0)
4083  remove_attribute(RigidBodyDiffusion self, ObjectKey a0)
4084  """
4085  return _IMP_atom.RigidBodyDiffusion_remove_attribute(self, *args)
4086 
4087 
4088  def has_attribute(self, *args):
4089  """
4090  has_attribute(RigidBodyDiffusion self, FloatKey a0) -> bool
4091  has_attribute(RigidBodyDiffusion self, IntKey a0) -> bool
4092  has_attribute(RigidBodyDiffusion self, StringKey a0) -> bool
4093  has_attribute(RigidBodyDiffusion self, ParticleIndexKey a0) -> bool
4094  has_attribute(RigidBodyDiffusion self, ObjectKey a0) -> bool
4095  """
4096  return _IMP_atom.RigidBodyDiffusion_has_attribute(self, *args)
4097 
4098 
4099  def get_derivative(self, a0):
4100  """get_derivative(RigidBodyDiffusion self, FloatKey a0) -> double"""
4101  return _IMP_atom.RigidBodyDiffusion_get_derivative(self, a0)
4102 
4103 
4104  def get_name(self):
4105  """get_name(RigidBodyDiffusion self) -> std::string"""
4106  return _IMP_atom.RigidBodyDiffusion_get_name(self)
4107 
4108 
4109  def clear_caches(self):
4110  """clear_caches(RigidBodyDiffusion self)"""
4111  return _IMP_atom.RigidBodyDiffusion_clear_caches(self)
4112 
4113 
4114  def set_name(self, a0):
4115  """set_name(RigidBodyDiffusion self, std::string a0)"""
4116  return _IMP_atom.RigidBodyDiffusion_set_name(self, a0)
4117 
4118 
4119  def set_check_level(self, a0):
4120  """set_check_level(RigidBodyDiffusion self, IMP::CheckLevel a0)"""
4121  return _IMP_atom.RigidBodyDiffusion_set_check_level(self, a0)
4122 
4123 
4124  def add_to_derivative(self, a0, a1, a2):
4125  """add_to_derivative(RigidBodyDiffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4126  return _IMP_atom.RigidBodyDiffusion_add_to_derivative(self, a0, a1, a2)
4127 
4128 
4129  def set_is_optimized(self, a0, a1):
4130  """set_is_optimized(RigidBodyDiffusion self, FloatKey a0, bool a1)"""
4131  return _IMP_atom.RigidBodyDiffusion_set_is_optimized(self, a0, a1)
4132 
4133 
4134  def get_is_optimized(self, a0):
4135  """get_is_optimized(RigidBodyDiffusion self, FloatKey a0) -> bool"""
4136  return _IMP_atom.RigidBodyDiffusion_get_is_optimized(self, a0)
4137 
4138 
4139  def get_check_level(self):
4140  """get_check_level(RigidBodyDiffusion self) -> IMP::CheckLevel"""
4141  return _IMP_atom.RigidBodyDiffusion_get_check_level(self)
4142 
4143 
4144  def __eq__(self, *args):
4145  """
4146  __eq__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4147  __eq__(RigidBodyDiffusion self, Particle d) -> bool
4148  """
4149  return _IMP_atom.RigidBodyDiffusion___eq__(self, *args)
4150 
4151 
4152  def __ne__(self, *args):
4153  """
4154  __ne__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4155  __ne__(RigidBodyDiffusion self, Particle d) -> bool
4156  """
4157  return _IMP_atom.RigidBodyDiffusion___ne__(self, *args)
4158 
4159 
4160  def __le__(self, *args):
4161  """
4162  __le__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4163  __le__(RigidBodyDiffusion self, Particle d) -> bool
4164  """
4165  return _IMP_atom.RigidBodyDiffusion___le__(self, *args)
4166 
4167 
4168  def __lt__(self, *args):
4169  """
4170  __lt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4171  __lt__(RigidBodyDiffusion self, Particle d) -> bool
4172  """
4173  return _IMP_atom.RigidBodyDiffusion___lt__(self, *args)
4174 
4175 
4176  def __ge__(self, *args):
4177  """
4178  __ge__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4179  __ge__(RigidBodyDiffusion self, Particle d) -> bool
4180  """
4181  return _IMP_atom.RigidBodyDiffusion___ge__(self, *args)
4182 
4183 
4184  def __gt__(self, *args):
4185  """
4186  __gt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4187  __gt__(RigidBodyDiffusion self, Particle d) -> bool
4188  """
4189  return _IMP_atom.RigidBodyDiffusion___gt__(self, *args)
4190 
4191 
4192  def __hash__(self):
4193  """__hash__(RigidBodyDiffusion self) -> std::size_t"""
4194  return _IMP_atom.RigidBodyDiffusion___hash__(self)
4195 
4196 
4197  def __str__(self):
4198  """__str__(RigidBodyDiffusion self) -> std::string"""
4199  return _IMP_atom.RigidBodyDiffusion___str__(self)
4200 
4201 
4202  def __repr__(self):
4203  """__repr__(RigidBodyDiffusion self) -> std::string"""
4204  return _IMP_atom.RigidBodyDiffusion___repr__(self)
4205 
4206  __swig_destroy__ = _IMP_atom.delete_RigidBodyDiffusion
4207  __del__ = lambda self: None
4208 RigidBodyDiffusion_swigregister = _IMP_atom.RigidBodyDiffusion_swigregister
4209 RigidBodyDiffusion_swigregister(RigidBodyDiffusion)
4210 
4211 def RigidBodyDiffusion_setup_particle(*args):
4212  """
4213  setup_particle(Model m, ParticleIndex pi) -> RigidBodyDiffusion
4214  RigidBodyDiffusion_setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
4215  """
4216  return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
4217 
4218 def RigidBodyDiffusion_get_is_setup(*args):
4219  """
4220  get_is_setup(_ParticleAdaptor p) -> bool
4221  RigidBodyDiffusion_get_is_setup(Model m, ParticleIndex p) -> bool
4222  """
4223  return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
4224 
4225 def RigidBodyDiffusion_get_rotational_diffusion_coefficient_key():
4226  """RigidBodyDiffusion_get_rotational_diffusion_coefficient_key() -> FloatKey"""
4227  return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
4228 
4229 class TAMDParticle(IMP.Decorator):
4230  """Proxy of C++ IMP::atom::TAMDParticle class."""
4231 
4232  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
4233 
4234  def __init__(self, *args):
4235  """
4236  __init__(IMP::atom::TAMDParticle self) -> TAMDParticle
4237  __init__(IMP::atom::TAMDParticle self, Model m, ParticleIndex id) -> TAMDParticle
4238  __init__(IMP::atom::TAMDParticle self, _ParticleAdaptor d) -> TAMDParticle
4239  """
4240  this = _IMP_atom.new_TAMDParticle(*args)
4241  try:
4242  self.this.append(this)
4243  except __builtin__.Exception:
4244  self.this = this
4245 
4246  def show(self, *args):
4247  """
4248  show(TAMDParticle self, _ostream out)
4249  show(TAMDParticle self)
4250  """
4251  return _IMP_atom.TAMDParticle_show(self, *args)
4252 
4253 
4254  def setup_particle(*args):
4255  """
4256  setup_particle(Model m, ParticleIndex pi, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4257  setup_particle(_ParticleAdaptor decorator, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4258  setup_particle(Model m, ParticleIndex pi, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4259  setup_particle(_ParticleAdaptor decorator, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4260  """
4261  return _IMP_atom.TAMDParticle_setup_particle(*args)
4262 
4263  setup_particle = staticmethod(setup_particle)
4264 
4265  def get_is_setup(*args):
4266  """
4267  get_is_setup(_ParticleAdaptor p) -> bool
4268  get_is_setup(Model m, ParticleIndex p) -> bool
4269  """
4270  return _IMP_atom.TAMDParticle_get_is_setup(*args)
4271 
4272  get_is_setup = staticmethod(get_is_setup)
4273 
4274  def get_reference_particle_index(self):
4275  """get_reference_particle_index(TAMDParticle self) -> ParticleIndex"""
4276  return _IMP_atom.TAMDParticle_get_reference_particle_index(self)
4277 
4278 
4279  def set_temperature_scale_factor(self, tsf):
4280  """set_temperature_scale_factor(TAMDParticle self, float tsf)"""
4281  return _IMP_atom.TAMDParticle_set_temperature_scale_factor(self, tsf)
4282 
4283 
4284  def get_temperature_scale_factor(self):
4285  """get_temperature_scale_factor(TAMDParticle self) -> double"""
4286  return _IMP_atom.TAMDParticle_get_temperature_scale_factor(self)
4287 
4288 
4289  def set_friction_scale_factor(self, tsf):
4290  """set_friction_scale_factor(TAMDParticle self, float tsf)"""
4291  return _IMP_atom.TAMDParticle_set_friction_scale_factor(self, tsf)
4292 
4293 
4294  def get_friction_scale_factor(self):
4295  """get_friction_scale_factor(TAMDParticle self) -> double"""
4296  return _IMP_atom.TAMDParticle_get_friction_scale_factor(self)
4297 
4298 
4299  def update_coordinates_from_ref(self):
4300  """update_coordinates_from_ref(TAMDParticle self)"""
4301  return _IMP_atom.TAMDParticle_update_coordinates_from_ref(self)
4302 
4303 
4304  def get_temperature_scale_factor_key():
4305  """get_temperature_scale_factor_key() -> FloatKey"""
4306  return _IMP_atom.TAMDParticle_get_temperature_scale_factor_key()
4307 
4308  get_temperature_scale_factor_key = staticmethod(get_temperature_scale_factor_key)
4309 
4310  def get_friction_scale_factor_key():
4311  """get_friction_scale_factor_key() -> FloatKey"""
4312  return _IMP_atom.TAMDParticle_get_friction_scale_factor_key()
4313 
4314  get_friction_scale_factor_key = staticmethod(get_friction_scale_factor_key)
4315 
4316  def get_reference_particle_index_key():
4317  """get_reference_particle_index_key() -> ParticleIndexKey"""
4318  return _IMP_atom.TAMDParticle_get_reference_particle_index_key()
4319 
4320  get_reference_particle_index_key = staticmethod(get_reference_particle_index_key)
4321 
4322  def add_attribute(self, *args):
4323  """
4324  add_attribute(TAMDParticle self, FloatKey k, IMP::Float v, bool opt)
4325  add_attribute(TAMDParticle self, FloatKey a0, IMP::Float a1)
4326  add_attribute(TAMDParticle self, IntKey a0, IMP::Int a1)
4327  add_attribute(TAMDParticle self, StringKey a0, IMP::String a1)
4328  add_attribute(TAMDParticle self, ParticleIndexKey a0, Particle a1)
4329  add_attribute(TAMDParticle self, ObjectKey a0, Object a1)
4330  """
4331  return _IMP_atom.TAMDParticle_add_attribute(self, *args)
4332 
4333 
4334  def get_value(self, *args):
4335  """
4336  get_value(TAMDParticle self, FloatKey a0) -> IMP::Float
4337  get_value(TAMDParticle self, IntKey a0) -> IMP::Int
4338  get_value(TAMDParticle self, StringKey a0) -> IMP::String
4339  get_value(TAMDParticle self, ParticleIndexKey a0) -> Particle
4340  get_value(TAMDParticle self, ObjectKey a0) -> Object
4341  """
4342  return _IMP_atom.TAMDParticle_get_value(self, *args)
4343 
4344 
4345  def set_value(self, *args):
4346  """
4347  set_value(TAMDParticle self, FloatKey a0, IMP::Float a1)
4348  set_value(TAMDParticle self, IntKey a0, IMP::Int a1)
4349  set_value(TAMDParticle self, StringKey a0, IMP::String a1)
4350  set_value(TAMDParticle self, ParticleIndexKey a0, Particle a1)
4351  set_value(TAMDParticle self, ObjectKey a0, Object a1)
4352  """
4353  return _IMP_atom.TAMDParticle_set_value(self, *args)
4354 
4355 
4356  def remove_attribute(self, *args):
4357  """
4358  remove_attribute(TAMDParticle self, FloatKey a0)
4359  remove_attribute(TAMDParticle self, IntKey a0)
4360  remove_attribute(TAMDParticle self, StringKey a0)
4361  remove_attribute(TAMDParticle self, ParticleIndexKey a0)
4362  remove_attribute(TAMDParticle self, ObjectKey a0)
4363  """
4364  return _IMP_atom.TAMDParticle_remove_attribute(self, *args)
4365 
4366 
4367  def has_attribute(self, *args):
4368  """
4369  has_attribute(TAMDParticle self, FloatKey a0) -> bool
4370  has_attribute(TAMDParticle self, IntKey a0) -> bool
4371  has_attribute(TAMDParticle self, StringKey a0) -> bool
4372  has_attribute(TAMDParticle self, ParticleIndexKey a0) -> bool
4373  has_attribute(TAMDParticle self, ObjectKey a0) -> bool
4374  """
4375  return _IMP_atom.TAMDParticle_has_attribute(self, *args)
4376 
4377 
4378  def get_derivative(self, a0):
4379  """get_derivative(TAMDParticle self, FloatKey a0) -> double"""
4380  return _IMP_atom.TAMDParticle_get_derivative(self, a0)
4381 
4382 
4383  def get_name(self):
4384  """get_name(TAMDParticle self) -> std::string"""
4385  return _IMP_atom.TAMDParticle_get_name(self)
4386 
4387 
4388  def clear_caches(self):
4389  """clear_caches(TAMDParticle self)"""
4390  return _IMP_atom.TAMDParticle_clear_caches(self)
4391 
4392 
4393  def set_name(self, a0):
4394  """set_name(TAMDParticle self, std::string a0)"""
4395  return _IMP_atom.TAMDParticle_set_name(self, a0)
4396 
4397 
4398  def set_check_level(self, a0):
4399  """set_check_level(TAMDParticle self, IMP::CheckLevel a0)"""
4400  return _IMP_atom.TAMDParticle_set_check_level(self, a0)
4401 
4402 
4403  def add_to_derivative(self, a0, a1, a2):
4404  """add_to_derivative(TAMDParticle self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4405  return _IMP_atom.TAMDParticle_add_to_derivative(self, a0, a1, a2)
4406 
4407 
4408  def set_is_optimized(self, a0, a1):
4409  """set_is_optimized(TAMDParticle self, FloatKey a0, bool a1)"""
4410  return _IMP_atom.TAMDParticle_set_is_optimized(self, a0, a1)
4411 
4412 
4413  def get_is_optimized(self, a0):
4414  """get_is_optimized(TAMDParticle self, FloatKey a0) -> bool"""
4415  return _IMP_atom.TAMDParticle_get_is_optimized(self, a0)
4416 
4417 
4418  def get_check_level(self):
4419  """get_check_level(TAMDParticle self) -> IMP::CheckLevel"""
4420  return _IMP_atom.TAMDParticle_get_check_level(self)
4421 
4422 
4423  def __eq__(self, *args):
4424  """
4425  __eq__(TAMDParticle self, TAMDParticle o) -> bool
4426  __eq__(TAMDParticle self, Particle d) -> bool
4427  """
4428  return _IMP_atom.TAMDParticle___eq__(self, *args)
4429 
4430 
4431  def __ne__(self, *args):
4432  """
4433  __ne__(TAMDParticle self, TAMDParticle o) -> bool
4434  __ne__(TAMDParticle self, Particle d) -> bool
4435  """
4436  return _IMP_atom.TAMDParticle___ne__(self, *args)
4437 
4438 
4439  def __le__(self, *args):
4440  """
4441  __le__(TAMDParticle self, TAMDParticle o) -> bool
4442  __le__(TAMDParticle self, Particle d) -> bool
4443  """
4444  return _IMP_atom.TAMDParticle___le__(self, *args)
4445 
4446 
4447  def __lt__(self, *args):
4448  """
4449  __lt__(TAMDParticle self, TAMDParticle o) -> bool
4450  __lt__(TAMDParticle self, Particle d) -> bool
4451  """
4452  return _IMP_atom.TAMDParticle___lt__(self, *args)
4453 
4454 
4455  def __ge__(self, *args):
4456  """
4457  __ge__(TAMDParticle self, TAMDParticle o) -> bool
4458  __ge__(TAMDParticle self, Particle d) -> bool
4459  """
4460  return _IMP_atom.TAMDParticle___ge__(self, *args)
4461 
4462 
4463  def __gt__(self, *args):
4464  """
4465  __gt__(TAMDParticle self, TAMDParticle o) -> bool
4466  __gt__(TAMDParticle self, Particle d) -> bool
4467  """
4468  return _IMP_atom.TAMDParticle___gt__(self, *args)
4469 
4470 
4471  def __hash__(self):
4472  """__hash__(TAMDParticle self) -> std::size_t"""
4473  return _IMP_atom.TAMDParticle___hash__(self)
4474 
4475 
4476  def __str__(self):
4477  """__str__(TAMDParticle self) -> std::string"""
4478  return _IMP_atom.TAMDParticle___str__(self)
4479 
4480 
4481  def __repr__(self):
4482  """__repr__(TAMDParticle self) -> std::string"""
4483  return _IMP_atom.TAMDParticle___repr__(self)
4484 
4485  __swig_destroy__ = _IMP_atom.delete_TAMDParticle
4486  __del__ = lambda self: None
4487 TAMDParticle_swigregister = _IMP_atom.TAMDParticle_swigregister
4488 TAMDParticle_swigregister(TAMDParticle)
4489 
4490 def TAMDParticle_setup_particle(*args):
4491  """
4492  setup_particle(Model m, ParticleIndex pi, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4493  setup_particle(_ParticleAdaptor decorator, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4494  setup_particle(Model m, ParticleIndex pi, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4495  TAMDParticle_setup_particle(_ParticleAdaptor decorator, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4496  """
4497  return _IMP_atom.TAMDParticle_setup_particle(*args)
4498 
4499 def TAMDParticle_get_is_setup(*args):
4500  """
4501  get_is_setup(_ParticleAdaptor p) -> bool
4502  TAMDParticle_get_is_setup(Model m, ParticleIndex p) -> bool
4503  """
4504  return _IMP_atom.TAMDParticle_get_is_setup(*args)
4505 
4506 def TAMDParticle_get_temperature_scale_factor_key():
4507  """TAMDParticle_get_temperature_scale_factor_key() -> FloatKey"""
4508  return _IMP_atom.TAMDParticle_get_temperature_scale_factor_key()
4509 
4510 def TAMDParticle_get_friction_scale_factor_key():
4511  """TAMDParticle_get_friction_scale_factor_key() -> FloatKey"""
4512  return _IMP_atom.TAMDParticle_get_friction_scale_factor_key()
4513 
4514 def TAMDParticle_get_reference_particle_index_key():
4515  """TAMDParticle_get_reference_particle_index_key() -> ParticleIndexKey"""
4516  return _IMP_atom.TAMDParticle_get_reference_particle_index_key()
4517 
4518 class Chain(Hierarchy):
4519  """Proxy of C++ IMP::atom::Chain class."""
4520 
4521  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
4522 
4523  def __init__(self, *args):
4524  """
4525  __init__(IMP::atom::Chain self) -> Chain
4526  __init__(IMP::atom::Chain self, Model m, ParticleIndex id) -> Chain
4527  __init__(IMP::atom::Chain self, _ParticleAdaptor d) -> Chain
4528  """
4529  this = _IMP_atom.new_Chain(*args)
4530  try:
4531  self.this.append(this)
4532  except __builtin__.Exception:
4533  self.this = this
4534 
4535  def show(self, *args):
4536  """
4537  show(Chain self, _ostream out)
4538  show(Chain self)
4539  """
4540  return _IMP_atom.Chain_show(self, *args)
4541 
4542 
4543  def setup_particle(*args):
4544  """
4545  setup_particle(Model m, ParticleIndex pi, std::string id) -> Chain
4546  setup_particle(_ParticleAdaptor decorator, std::string id) -> Chain
4547  setup_particle(Model m, ParticleIndex pi, char id) -> Chain
4548  setup_particle(_ParticleAdaptor decorator, char id) -> Chain
4549  setup_particle(Model m, ParticleIndex pi, Chain other) -> Chain
4550  setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
4551  """
4552  return _IMP_atom.Chain_setup_particle(*args)
4553 
4554  setup_particle = staticmethod(setup_particle)
4555 
4556  def get_is_setup(*args):
4557  """
4558  get_is_setup(_ParticleAdaptor p) -> bool
4559  get_is_setup(Model m, ParticleIndex pi) -> bool
4560  """
4561  return _IMP_atom.Chain_get_is_setup(*args)
4562 
4563  get_is_setup = staticmethod(get_is_setup)
4564 
4565  def get_id(self):
4566  """get_id(Chain self) -> std::string"""
4567  return _IMP_atom.Chain_get_id(self)
4568 
4569 
4570  def set_id(self, c):
4571  """set_id(Chain self, std::string c)"""
4572  return _IMP_atom.Chain_set_id(self, c)
4573 
4574 
4575  def get_sequence(self):
4576  """get_sequence(Chain self) -> std::string"""
4577  return _IMP_atom.Chain_get_sequence(self)
4578 
4579 
4580  def set_sequence(self, sequence):
4581  """set_sequence(Chain self, std::string sequence)"""
4582  return _IMP_atom.Chain_set_sequence(self, sequence)
4583 
4584 
4585  def get_chain_type(self):
4586  """get_chain_type(Chain self) -> ChainType"""
4587  return _IMP_atom.Chain_get_chain_type(self)
4588 
4589 
4590  def set_chain_type(self, t):
4591  """set_chain_type(Chain self, ChainType t)"""
4592  return _IMP_atom.Chain_set_chain_type(self, t)
4593 
4594 
4595  def get_id_key():
4596  """get_id_key() -> StringKey"""
4597  return _IMP_atom.Chain_get_id_key()
4598 
4599  get_id_key = staticmethod(get_id_key)
4600 
4601  def get_sequence_key():
4602  """get_sequence_key() -> StringKey"""
4603  return _IMP_atom.Chain_get_sequence_key()
4604 
4605  get_sequence_key = staticmethod(get_sequence_key)
4606 
4607  def get_chain_type_key():
4608  """get_chain_type_key() -> IntKey"""
4609  return _IMP_atom.Chain_get_chain_type_key()
4610 
4611  get_chain_type_key = staticmethod(get_chain_type_key)
4612 
4613  def add_attribute(self, *args):
4614  """
4615  add_attribute(Chain self, FloatKey k, IMP::Float v, bool opt)
4616  add_attribute(Chain self, FloatKey a0, IMP::Float a1)
4617  add_attribute(Chain self, IntKey a0, IMP::Int a1)
4618  add_attribute(Chain self, StringKey a0, IMP::String a1)
4619  add_attribute(Chain self, ParticleIndexKey a0, Particle a1)
4620  add_attribute(Chain self, ObjectKey a0, Object a1)
4621  """
4622  return _IMP_atom.Chain_add_attribute(self, *args)
4623 
4624 
4625  def get_value(self, *args):
4626  """
4627  get_value(Chain self, FloatKey a0) -> IMP::Float
4628  get_value(Chain self, IntKey a0) -> IMP::Int
4629  get_value(Chain self, StringKey a0) -> IMP::String
4630  get_value(Chain self, ParticleIndexKey a0) -> Particle
4631  get_value(Chain self, ObjectKey a0) -> Object
4632  """
4633  return _IMP_atom.Chain_get_value(self, *args)
4634 
4635 
4636  def set_value(self, *args):
4637  """
4638  set_value(Chain self, FloatKey a0, IMP::Float a1)
4639  set_value(Chain self, IntKey a0, IMP::Int a1)
4640  set_value(Chain self, StringKey a0, IMP::String a1)
4641  set_value(Chain self, ParticleIndexKey a0, Particle a1)
4642  set_value(Chain self, ObjectKey a0, Object a1)
4643  """
4644  return _IMP_atom.Chain_set_value(self, *args)
4645 
4646 
4647  def remove_attribute(self, *args):
4648  """
4649  remove_attribute(Chain self, FloatKey a0)
4650  remove_attribute(Chain self, IntKey a0)
4651  remove_attribute(Chain self, StringKey a0)
4652  remove_attribute(Chain self, ParticleIndexKey a0)
4653  remove_attribute(Chain self, ObjectKey a0)
4654  """
4655  return _IMP_atom.Chain_remove_attribute(self, *args)
4656 
4657 
4658  def has_attribute(self, *args):
4659  """
4660  has_attribute(Chain self, FloatKey a0) -> bool
4661  has_attribute(Chain self, IntKey a0) -> bool
4662  has_attribute(Chain self, StringKey a0) -> bool
4663  has_attribute(Chain self, ParticleIndexKey a0) -> bool
4664  has_attribute(Chain self, ObjectKey a0) -> bool
4665  """
4666  return _IMP_atom.Chain_has_attribute(self, *args)
4667 
4668 
4669  def get_derivative(self, a0):
4670  """get_derivative(Chain self, FloatKey a0) -> double"""
4671  return _IMP_atom.Chain_get_derivative(self, a0)
4672 
4673 
4674  def get_name(self):
4675  """get_name(Chain self) -> std::string"""
4676  return _IMP_atom.Chain_get_name(self)
4677 
4678 
4679  def clear_caches(self):
4680  """clear_caches(Chain self)"""
4681  return _IMP_atom.Chain_clear_caches(self)
4682 
4683 
4684  def set_name(self, a0):
4685  """set_name(Chain self, std::string a0)"""
4686  return _IMP_atom.Chain_set_name(self, a0)
4687 
4688 
4689  def set_check_level(self, a0):
4690  """set_check_level(Chain self, IMP::CheckLevel a0)"""
4691  return _IMP_atom.Chain_set_check_level(self, a0)
4692 
4693 
4694  def add_to_derivative(self, a0, a1, a2):
4695  """add_to_derivative(Chain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4696  return _IMP_atom.Chain_add_to_derivative(self, a0, a1, a2)
4697 
4698 
4699  def set_is_optimized(self, a0, a1):
4700  """set_is_optimized(Chain self, FloatKey a0, bool a1)"""
4701  return _IMP_atom.Chain_set_is_optimized(self, a0, a1)
4702 
4703 
4704  def get_is_optimized(self, a0):
4705  """get_is_optimized(Chain self, FloatKey a0) -> bool"""
4706  return _IMP_atom.Chain_get_is_optimized(self, a0)
4707 
4708 
4709  def get_check_level(self):
4710  """get_check_level(Chain self) -> IMP::CheckLevel"""
4711  return _IMP_atom.Chain_get_check_level(self)
4712 
4713 
4714  def __eq__(self, *args):
4715  """
4716  __eq__(Chain self, Chain o) -> bool
4717  __eq__(Chain self, Particle d) -> bool
4718  """
4719  return _IMP_atom.Chain___eq__(self, *args)
4720 
4721 
4722  def __ne__(self, *args):
4723  """
4724  __ne__(Chain self, Chain o) -> bool
4725  __ne__(Chain self, Particle d) -> bool
4726  """
4727  return _IMP_atom.Chain___ne__(self, *args)
4728 
4729 
4730  def __le__(self, *args):
4731  """
4732  __le__(Chain self, Chain o) -> bool
4733  __le__(Chain self, Particle d) -> bool
4734  """
4735  return _IMP_atom.Chain___le__(self, *args)
4736 
4737 
4738  def __lt__(self, *args):
4739  """
4740  __lt__(Chain self, Chain o) -> bool
4741  __lt__(Chain self, Particle d) -> bool
4742  """
4743  return _IMP_atom.Chain___lt__(self, *args)
4744 
4745 
4746  def __ge__(self, *args):
4747  """
4748  __ge__(Chain self, Chain o) -> bool
4749  __ge__(Chain self, Particle d) -> bool
4750  """
4751  return _IMP_atom.Chain___ge__(self, *args)
4752 
4753 
4754  def __gt__(self, *args):
4755  """
4756  __gt__(Chain self, Chain o) -> bool
4757  __gt__(Chain self, Particle d) -> bool
4758  """
4759  return _IMP_atom.Chain___gt__(self, *args)
4760 
4761 
4762  def __hash__(self):
4763  """__hash__(Chain self) -> std::size_t"""
4764  return _IMP_atom.Chain___hash__(self)
4765 
4766 
4767  def __str__(self):
4768  """__str__(Chain self) -> std::string"""
4769  return _IMP_atom.Chain___str__(self)
4770 
4771 
4772  def __repr__(self):
4773  """__repr__(Chain self) -> std::string"""
4774  return _IMP_atom.Chain___repr__(self)
4775 
4776  __swig_destroy__ = _IMP_atom.delete_Chain
4777  __del__ = lambda self: None
4778 Chain_swigregister = _IMP_atom.Chain_swigregister
4779 Chain_swigregister(Chain)
4780 cvar = _IMP_atom.cvar
4781 UnknownChainType = cvar.UnknownChainType
4782 DPolypeptide = cvar.DPolypeptide
4783 LPolypeptide = cvar.LPolypeptide
4784 Polydeoxyribonucleotide = cvar.Polydeoxyribonucleotide
4785 Polyribonucleotide = cvar.Polyribonucleotide
4786 DPolysaccharide = cvar.DPolysaccharide
4787 LPolysaccharide = cvar.LPolysaccharide
4788 Protein = cvar.Protein
4789 DNA = cvar.DNA
4790 RNA = cvar.RNA
4791 
4792 def Chain_setup_particle(*args):
4793  """
4794  setup_particle(Model m, ParticleIndex pi, std::string id) -> Chain
4795  setup_particle(_ParticleAdaptor decorator, std::string id) -> Chain
4796  setup_particle(Model m, ParticleIndex pi, char id) -> Chain
4797  setup_particle(_ParticleAdaptor decorator, char id) -> Chain
4798  setup_particle(Model m, ParticleIndex pi, Chain other) -> Chain
4799  Chain_setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
4800  """
4801  return _IMP_atom.Chain_setup_particle(*args)
4802 
4803 def Chain_get_is_setup(*args):
4804  """
4805  get_is_setup(_ParticleAdaptor p) -> bool
4806  Chain_get_is_setup(Model m, ParticleIndex pi) -> bool
4807  """
4808  return _IMP_atom.Chain_get_is_setup(*args)
4809 
4810 def Chain_get_id_key():
4811  """Chain_get_id_key() -> StringKey"""
4812  return _IMP_atom.Chain_get_id_key()
4813 
4814 def Chain_get_sequence_key():
4815  """Chain_get_sequence_key() -> StringKey"""
4816  return _IMP_atom.Chain_get_sequence_key()
4817 
4818 def Chain_get_chain_type_key():
4819  """Chain_get_chain_type_key() -> IntKey"""
4820  return _IMP_atom.Chain_get_chain_type_key()
4821 
4822 
4823 def get_chain(h):
4824  """get_chain(Hierarchy h) -> Chain"""
4825  return _IMP_atom.get_chain(h)
4826 
4827 def get_chain_id(h):
4828  """get_chain_id(Hierarchy h) -> std::string"""
4829  return _IMP_atom.get_chain_id(h)
4830 class Charged(IMP.core.XYZ):
4831  """Proxy of C++ IMP::atom::Charged class."""
4832 
4833  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
4834 
4835  def __init__(self, *args):
4836  """
4837  __init__(IMP::atom::Charged self) -> Charged
4838  __init__(IMP::atom::Charged self, Model m, ParticleIndex id) -> Charged
4839  __init__(IMP::atom::Charged self, _ParticleAdaptor d) -> Charged
4840  """
4841  this = _IMP_atom.new_Charged(*args)
4842  try:
4843  self.this.append(this)
4844  except __builtin__.Exception:
4845  self.this = this
4846 
4847  def show(self, *args):
4848  """
4849  show(Charged self, _ostream out)
4850  show(Charged self)
4851  """
4852  return _IMP_atom.Charged_show(self, *args)
4853 
4854 
4855  def setup_particle(*args):
4856  """
4857  setup_particle(Model m, ParticleIndex pi, IMP::Float charge) -> Charged
4858  setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
4859  setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
4860  setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
4861  """
4862  return _IMP_atom.Charged_setup_particle(*args)
4863 
4864  setup_particle = staticmethod(setup_particle)
4865 
4866  def get_charge(self):
4867  """get_charge(Charged self) -> IMP::Float"""
4868  return _IMP_atom.Charged_get_charge(self)
4869 
4870 
4871  def set_charge(self, t):
4872  """set_charge(Charged self, IMP::Float t)"""
4873  return _IMP_atom.Charged_set_charge(self, t)
4874 
4875 
4876  def get_is_setup(*args):
4877  """
4878  get_is_setup(_ParticleAdaptor p) -> bool
4879  get_is_setup(Model m, ParticleIndex pi) -> bool
4880  """
4881  return _IMP_atom.Charged_get_is_setup(*args)
4882 
4883  get_is_setup = staticmethod(get_is_setup)
4884 
4885  def get_charge_key():
4886  """get_charge_key() -> FloatKey"""
4887  return _IMP_atom.Charged_get_charge_key()
4888 
4889  get_charge_key = staticmethod(get_charge_key)
4890 
4891  def add_attribute(self, *args):
4892  """
4893  add_attribute(Charged self, FloatKey k, IMP::Float v, bool opt)
4894  add_attribute(Charged self, FloatKey a0, IMP::Float a1)
4895  add_attribute(Charged self, IntKey a0, IMP::Int a1)
4896  add_attribute(Charged self, StringKey a0, IMP::String a1)
4897  add_attribute(Charged self, ParticleIndexKey a0, Particle a1)
4898  add_attribute(Charged self, ObjectKey a0, Object a1)
4899  """
4900  return _IMP_atom.Charged_add_attribute(self, *args)
4901 
4902 
4903  def get_value(self, *args):
4904  """
4905  get_value(Charged self, FloatKey a0) -> IMP::Float
4906  get_value(Charged self, IntKey a0) -> IMP::Int
4907  get_value(Charged self, StringKey a0) -> IMP::String
4908  get_value(Charged self, ParticleIndexKey a0) -> Particle
4909  get_value(Charged self, ObjectKey a0) -> Object
4910  """
4911  return _IMP_atom.Charged_get_value(self, *args)
4912 
4913 
4914  def set_value(self, *args):
4915  """
4916  set_value(Charged self, FloatKey a0, IMP::Float a1)
4917  set_value(Charged self, IntKey a0, IMP::Int a1)
4918  set_value(Charged self, StringKey a0, IMP::String a1)
4919  set_value(Charged self, ParticleIndexKey a0, Particle a1)
4920  set_value(Charged self, ObjectKey a0, Object a1)
4921  """
4922  return _IMP_atom.Charged_set_value(self, *args)
4923 
4924 
4925  def remove_attribute(self, *args):
4926  """
4927  remove_attribute(Charged self, FloatKey a0)
4928  remove_attribute(Charged self, IntKey a0)
4929  remove_attribute(Charged self, StringKey a0)
4930  remove_attribute(Charged self, ParticleIndexKey a0)
4931  remove_attribute(Charged self, ObjectKey a0)
4932  """
4933  return _IMP_atom.Charged_remove_attribute(self, *args)
4934 
4935 
4936  def has_attribute(self, *args):
4937  """
4938  has_attribute(Charged self, FloatKey a0) -> bool
4939  has_attribute(Charged self, IntKey a0) -> bool
4940  has_attribute(Charged self, StringKey a0) -> bool
4941  has_attribute(Charged self, ParticleIndexKey a0) -> bool
4942  has_attribute(Charged self, ObjectKey a0) -> bool
4943  """
4944  return _IMP_atom.Charged_has_attribute(self, *args)
4945 
4946 
4947  def get_derivative(self, a0):
4948  """get_derivative(Charged self, FloatKey a0) -> double"""
4949  return _IMP_atom.Charged_get_derivative(self, a0)
4950 
4951 
4952  def get_name(self):
4953  """get_name(Charged self) -> std::string"""
4954  return _IMP_atom.Charged_get_name(self)
4955 
4956 
4957  def clear_caches(self):
4958  """clear_caches(Charged self)"""
4959  return _IMP_atom.Charged_clear_caches(self)
4960 
4961 
4962  def set_name(self, a0):
4963  """set_name(Charged self, std::string a0)"""
4964  return _IMP_atom.Charged_set_name(self, a0)
4965 
4966 
4967  def set_check_level(self, a0):
4968  """set_check_level(Charged self, IMP::CheckLevel a0)"""
4969  return _IMP_atom.Charged_set_check_level(self, a0)
4970 
4971 
4972  def add_to_derivative(self, a0, a1, a2):
4973  """add_to_derivative(Charged self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4974  return _IMP_atom.Charged_add_to_derivative(self, a0, a1, a2)
4975 
4976 
4977  def set_is_optimized(self, a0, a1):
4978  """set_is_optimized(Charged self, FloatKey a0, bool a1)"""
4979  return _IMP_atom.Charged_set_is_optimized(self, a0, a1)
4980 
4981 
4982  def get_is_optimized(self, a0):
4983  """get_is_optimized(Charged self, FloatKey a0) -> bool"""
4984  return _IMP_atom.Charged_get_is_optimized(self, a0)
4985 
4986 
4987  def get_check_level(self):
4988  """get_check_level(Charged self) -> IMP::CheckLevel"""
4989  return _IMP_atom.Charged_get_check_level(self)
4990 
4991 
4992  def __eq__(self, *args):
4993  """
4994  __eq__(Charged self, Charged o) -> bool
4995  __eq__(Charged self, Particle d) -> bool
4996  """
4997  return _IMP_atom.Charged___eq__(self, *args)
4998 
4999 
5000  def __ne__(self, *args):
5001  """
5002  __ne__(Charged self, Charged o) -> bool
5003  __ne__(Charged self, Particle d) -> bool
5004  """
5005  return _IMP_atom.Charged___ne__(self, *args)
5006 
5007 
5008  def __le__(self, *args):
5009  """
5010  __le__(Charged self, Charged o) -> bool
5011  __le__(Charged self, Particle d) -> bool
5012  """
5013  return _IMP_atom.Charged___le__(self, *args)
5014 
5015 
5016  def __lt__(self, *args):
5017  """
5018  __lt__(Charged self, Charged o) -> bool
5019  __lt__(Charged self, Particle d) -> bool
5020  """
5021  return _IMP_atom.Charged___lt__(self, *args)
5022 
5023 
5024  def __ge__(self, *args):
5025  """
5026  __ge__(Charged self, Charged o) -> bool
5027  __ge__(Charged self, Particle d) -> bool
5028  """
5029  return _IMP_atom.Charged___ge__(self, *args)
5030 
5031 
5032  def __gt__(self, *args):
5033  """
5034  __gt__(Charged self, Charged o) -> bool
5035  __gt__(Charged self, Particle d) -> bool
5036  """
5037  return _IMP_atom.Charged___gt__(self, *args)
5038 
5039 
5040  def __hash__(self):
5041  """__hash__(Charged self) -> std::size_t"""
5042  return _IMP_atom.Charged___hash__(self)
5043 
5044 
5045  def __str__(self):
5046  """__str__(Charged self) -> std::string"""
5047  return _IMP_atom.Charged___str__(self)
5048 
5049 
5050  def __repr__(self):
5051  """__repr__(Charged self) -> std::string"""
5052  return _IMP_atom.Charged___repr__(self)
5053 
5054  __swig_destroy__ = _IMP_atom.delete_Charged
5055  __del__ = lambda self: None
5056 Charged_swigregister = _IMP_atom.Charged_swigregister
5057 Charged_swigregister(Charged)
5058 
5059 def Charged_setup_particle(*args):
5060  """
5061  setup_particle(Model m, ParticleIndex pi, IMP::Float charge) -> Charged
5062  setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
5063  setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
5064  Charged_setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
5065  """
5066  return _IMP_atom.Charged_setup_particle(*args)
5067 
5068 def Charged_get_is_setup(*args):
5069  """
5070  get_is_setup(_ParticleAdaptor p) -> bool
5071  Charged_get_is_setup(Model m, ParticleIndex pi) -> bool
5072  """
5073  return _IMP_atom.Charged_get_is_setup(*args)
5074 
5075 def Charged_get_charge_key():
5076  """Charged_get_charge_key() -> FloatKey"""
5077  return _IMP_atom.Charged_get_charge_key()
5078 
5079 class CoulombPairScore(IMP.PairScore):
5080  """Proxy of C++ IMP::atom::CoulombPairScore class."""
5081 
5082  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
5083 
5084  def __init__(self, f):
5085  """__init__(IMP::atom::CoulombPairScore self, SmoothingFunction f) -> CoulombPairScore"""
5086  this = _IMP_atom.new_CoulombPairScore(f)
5087  try:
5088  self.this.append(this)
5089  except __builtin__.Exception:
5090  self.this = this
5091 
5092  def set_relative_dielectric(self, relative_dielectric):
5093  """set_relative_dielectric(CoulombPairScore self, double relative_dielectric)"""
5094  return _IMP_atom.CoulombPairScore_set_relative_dielectric(self, relative_dielectric)
5095 
5096 
5097  def get_relative_dielectric(self):
5098  """get_relative_dielectric(CoulombPairScore self) -> double"""
5099  return _IMP_atom.CoulombPairScore_get_relative_dielectric(self)
5100 
5101 
5102  def do_get_inputs(self, m, pis):
5103  """do_get_inputs(CoulombPairScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
5104  return _IMP_atom.CoulombPairScore_do_get_inputs(self, m, pis)
5105 
5106 
5107  def get_version_info(self):
5108  """get_version_info(CoulombPairScore self) -> VersionInfo"""
5109  return _IMP_atom.CoulombPairScore_get_version_info(self)
5110 
5111 
5112  def __str__(self):
5113  """__str__(CoulombPairScore self) -> std::string"""
5114  return _IMP_atom.CoulombPairScore___str__(self)
5115 
5116 
5117  def __repr__(self):
5118  """__repr__(CoulombPairScore self) -> std::string"""
5119  return _IMP_atom.CoulombPairScore___repr__(self)
5120 
5121 
5122  @staticmethod
5123  def get_from(o):
5124  return _object_cast_to_CoulombPairScore(o)
5125 
5126 CoulombPairScore_swigregister = _IMP_atom.CoulombPairScore_swigregister
5127 CoulombPairScore_swigregister(CoulombPairScore)
5128 
5129 class Domain(Hierarchy):
5130  """Proxy of C++ IMP::atom::Domain class."""
5131 
5132  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
5133 
5134  def set_index_range(self, ir):
5135  """set_index_range(Domain self, IMP::IntRange ir)"""
5136  return _IMP_atom.Domain_set_index_range(self, ir)
5137 
5138 
5139  def get_index_range(self):
5140  """get_index_range(Domain self) -> IMP::IntRange"""
5141  return _IMP_atom.Domain_get_index_range(self)
5142 
5143 
5144  def __init__(self, *args):
5145  """
5146  __init__(IMP::atom::Domain self) -> Domain
5147  __init__(IMP::atom::Domain self, Model m, ParticleIndex id) -> Domain
5148  __init__(IMP::atom::Domain self, _ParticleAdaptor d) -> Domain
5149  """
5150  this = _IMP_atom.new_Domain(*args)
5151  try:
5152  self.this.append(this)
5153  except __builtin__.Exception:
5154  self.this = this
5155 
5156  def get_is_setup(*args):
5157  """
5158  get_is_setup(Model m, ParticleIndex pi) -> bool
5159  get_is_setup(_ParticleAdaptor p) -> bool
5160  """
5161  return _IMP_atom.Domain_get_is_setup(*args)
5162 
5163  get_is_setup = staticmethod(get_is_setup)
5164 
5165  def show(self, *args):
5166  """
5167  show(Domain self, _ostream out)
5168  show(Domain self)
5169  """
5170  return _IMP_atom.Domain_show(self, *args)
5171 
5172 
5173  def setup_particle(*args):
5174  """
5175  setup_particle(Model m, ParticleIndex pi, Domain other) -> Domain
5176  setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
5177  setup_particle(Model m, ParticleIndex pi, IMP::IntRange residues) -> Domain
5178  setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
5179  """
5180  return _IMP_atom.Domain_setup_particle(*args)
5181 
5182  setup_particle = staticmethod(setup_particle)
5183 
5184  def add_attribute(self, *args):
5185  """
5186  add_attribute(Domain self, FloatKey k, IMP::Float v, bool opt)
5187  add_attribute(Domain self, FloatKey a0, IMP::Float a1)
5188  add_attribute(Domain self, IntKey a0, IMP::Int a1)
5189  add_attribute(Domain self, StringKey a0, IMP::String a1)
5190  add_attribute(Domain self, ParticleIndexKey a0, Particle a1)
5191  add_attribute(Domain self, ObjectKey a0, Object a1)
5192  """
5193  return _IMP_atom.Domain_add_attribute(self, *args)
5194 
5195 
5196  def get_value(self, *args):
5197  """
5198  get_value(Domain self, FloatKey a0) -> IMP::Float
5199  get_value(Domain self, IntKey a0) -> IMP::Int
5200  get_value(Domain self, StringKey a0) -> IMP::String
5201  get_value(Domain self, ParticleIndexKey a0) -> Particle
5202  get_value(Domain self, ObjectKey a0) -> Object
5203  """
5204  return _IMP_atom.Domain_get_value(self, *args)
5205 
5206 
5207  def set_value(self, *args):
5208  """
5209  set_value(Domain self, FloatKey a0, IMP::Float a1)
5210  set_value(Domain self, IntKey a0, IMP::Int a1)
5211  set_value(Domain self, StringKey a0, IMP::String a1)
5212  set_value(Domain self, ParticleIndexKey a0, Particle a1)
5213  set_value(Domain self, ObjectKey a0, Object a1)
5214  """
5215  return _IMP_atom.Domain_set_value(self, *args)
5216 
5217 
5218  def remove_attribute(self, *args):
5219  """
5220  remove_attribute(Domain self, FloatKey a0)
5221  remove_attribute(Domain self, IntKey a0)
5222  remove_attribute(Domain self, StringKey a0)
5223  remove_attribute(Domain self, ParticleIndexKey a0)
5224  remove_attribute(Domain self, ObjectKey a0)
5225  """
5226  return _IMP_atom.Domain_remove_attribute(self, *args)
5227 
5228 
5229  def has_attribute(self, *args):
5230  """
5231  has_attribute(Domain self, FloatKey a0) -> bool
5232  has_attribute(Domain self, IntKey a0) -> bool
5233  has_attribute(Domain self, StringKey a0) -> bool
5234  has_attribute(Domain self, ParticleIndexKey a0) -> bool
5235  has_attribute(Domain self, ObjectKey a0) -> bool
5236  """
5237  return _IMP_atom.Domain_has_attribute(self, *args)
5238 
5239 
5240  def get_derivative(self, a0):
5241  """get_derivative(Domain self, FloatKey a0) -> double"""
5242  return _IMP_atom.Domain_get_derivative(self, a0)
5243 
5244 
5245  def get_name(self):
5246  """get_name(Domain self) -> std::string"""
5247  return _IMP_atom.Domain_get_name(self)
5248 
5249 
5250  def clear_caches(self):
5251  """clear_caches(Domain self)"""
5252  return _IMP_atom.Domain_clear_caches(self)
5253 
5254 
5255  def set_name(self, a0):
5256  """set_name(Domain self, std::string a0)"""
5257  return _IMP_atom.Domain_set_name(self, a0)
5258 
5259 
5260  def set_check_level(self, a0):
5261  """set_check_level(Domain self, IMP::CheckLevel a0)"""
5262  return _IMP_atom.Domain_set_check_level(self, a0)
5263 
5264 
5265  def add_to_derivative(self, a0, a1, a2):
5266  """add_to_derivative(Domain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5267  return _IMP_atom.Domain_add_to_derivative(self, a0, a1, a2)
5268 
5269 
5270  def set_is_optimized(self, a0, a1):
5271  """set_is_optimized(Domain self, FloatKey a0, bool a1)"""
5272  return _IMP_atom.Domain_set_is_optimized(self, a0, a1)
5273 
5274 
5275  def get_is_optimized(self, a0):
5276  """get_is_optimized(Domain self, FloatKey a0) -> bool"""
5277  return _IMP_atom.Domain_get_is_optimized(self, a0)
5278 
5279 
5280  def get_check_level(self):
5281  """get_check_level(Domain self) -> IMP::CheckLevel"""
5282  return _IMP_atom.Domain_get_check_level(self)
5283 
5284 
5285  def __eq__(self, *args):
5286  """
5287  __eq__(Domain self, Domain o) -> bool
5288  __eq__(Domain self, Particle d) -> bool
5289  """
5290  return _IMP_atom.Domain___eq__(self, *args)
5291 
5292 
5293  def __ne__(self, *args):
5294  """
5295  __ne__(Domain self, Domain o) -> bool
5296  __ne__(Domain self, Particle d) -> bool
5297  """
5298  return _IMP_atom.Domain___ne__(self, *args)
5299 
5300 
5301  def __le__(self, *args):
5302  """
5303  __le__(Domain self, Domain o) -> bool
5304  __le__(Domain self, Particle d) -> bool
5305  """
5306  return _IMP_atom.Domain___le__(self, *args)
5307 
5308 
5309  def __lt__(self, *args):
5310  """
5311  __lt__(Domain self, Domain o) -> bool
5312  __lt__(Domain self, Particle d) -> bool
5313  """
5314  return _IMP_atom.Domain___lt__(self, *args)
5315 
5316 
5317  def __ge__(self, *args):
5318  """
5319  __ge__(Domain self, Domain o) -> bool
5320  __ge__(Domain self, Particle d) -> bool
5321  """
5322  return _IMP_atom.Domain___ge__(self, *args)
5323 
5324 
5325  def __gt__(self, *args):
5326  """
5327  __gt__(Domain self, Domain o) -> bool
5328  __gt__(Domain self, Particle d) -> bool
5329  """
5330  return _IMP_atom.Domain___gt__(self, *args)
5331 
5332 
5333  def __hash__(self):
5334  """__hash__(Domain self) -> std::size_t"""
5335  return _IMP_atom.Domain___hash__(self)
5336 
5337 
5338  def __str__(self):
5339  """__str__(Domain self) -> std::string"""
5340  return _IMP_atom.Domain___str__(self)
5341 
5342 
5343  def __repr__(self):
5344  """__repr__(Domain self) -> std::string"""
5345  return _IMP_atom.Domain___repr__(self)
5346 
5347  __swig_destroy__ = _IMP_atom.delete_Domain
5348  __del__ = lambda self: None
5349 Domain_swigregister = _IMP_atom.Domain_swigregister
5350 Domain_swigregister(Domain)
5351 
5352 def Domain_get_is_setup(*args):
5353  """
5354  get_is_setup(Model m, ParticleIndex pi) -> bool
5355  Domain_get_is_setup(_ParticleAdaptor p) -> bool
5356  """
5357  return _IMP_atom.Domain_get_is_setup(*args)
5358 
5359 def Domain_setup_particle(*args):
5360  """
5361  setup_particle(Model m, ParticleIndex pi, Domain other) -> Domain
5362  setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
5363  setup_particle(Model m, ParticleIndex pi, IMP::IntRange residues) -> Domain
5364  Domain_setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
5365  """
5366  return _IMP_atom.Domain_setup_particle(*args)
5367 
5368 class LennardJones(IMP.core.XYZR):
5369  """Proxy of C++ IMP::atom::LennardJones class."""
5370 
5371  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
5372 
5373  def __init__(self, *args):
5374  """
5375  __init__(IMP::atom::LennardJones self) -> LennardJones
5376  __init__(IMP::atom::LennardJones self, Model m, ParticleIndex id) -> LennardJones
5377  __init__(IMP::atom::LennardJones self, _ParticleAdaptor d) -> LennardJones
5378  """
5379  this = _IMP_atom.new_LennardJones(*args)
5380  try:
5381  self.this.append(this)
5382  except __builtin__.Exception:
5383  self.this = this
5384 
5385  def show(self, *args):
5386  """
5387  show(LennardJones self, _ostream out)
5388  show(LennardJones self)
5389  """
5390  return _IMP_atom.LennardJones_show(self, *args)
5391 
5392 
5393  def setup_particle(*args):
5394  """
5395  setup_particle(Model m, ParticleIndex pi) -> LennardJones
5396  setup_particle(_ParticleAdaptor decorator) -> LennardJones
5397  setup_particle(Model m, ParticleIndex pi, IMP::Float well_depth) -> LennardJones
5398  setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
5399  """
5400  return _IMP_atom.LennardJones_setup_particle(*args)
5401 
5402  setup_particle = staticmethod(setup_particle)
5403 
5404  def get_well_depth(self):
5405  """get_well_depth(LennardJones self) -> IMP::Float"""
5406  return _IMP_atom.LennardJones_get_well_depth(self)
5407 
5408 
5409  def set_well_depth(self, well_depth):
5410  """set_well_depth(LennardJones self, IMP::Float well_depth)"""
5411  return _IMP_atom.LennardJones_set_well_depth(self, well_depth)
5412 
5413 
5414  def get_is_setup(*args):
5415  """
5416  get_is_setup(_ParticleAdaptor p) -> bool
5417  get_is_setup(Model m, ParticleIndex pi) -> bool
5418  """
5419  return _IMP_atom.LennardJones_get_is_setup(*args)
5420 
5421  get_is_setup = staticmethod(get_is_setup)
5422 
5423  def get_well_depth_key():
5424  """get_well_depth_key() -> FloatKey"""
5425  return _IMP_atom.LennardJones_get_well_depth_key()
5426 
5427  get_well_depth_key = staticmethod(get_well_depth_key)
5428 
5429  def add_attribute(self, *args):
5430  """
5431  add_attribute(LennardJones self, FloatKey k, IMP::Float v, bool opt)
5432  add_attribute(LennardJones self, FloatKey a0, IMP::Float a1)
5433  add_attribute(LennardJones self, IntKey a0, IMP::Int a1)
5434  add_attribute(LennardJones self, StringKey a0, IMP::String a1)
5435  add_attribute(LennardJones self, ParticleIndexKey a0, Particle a1)
5436  add_attribute(LennardJones self, ObjectKey a0, Object a1)
5437  """
5438  return _IMP_atom.LennardJones_add_attribute(self, *args)
5439 
5440 
5441  def get_value(self, *args):
5442  """
5443  get_value(LennardJones self, FloatKey a0) -> IMP::Float
5444  get_value(LennardJones self, IntKey a0) -> IMP::Int
5445  get_value(LennardJones self, StringKey a0) -> IMP::String
5446  get_value(LennardJones self, ParticleIndexKey a0) -> Particle
5447  get_value(LennardJones self, ObjectKey a0) -> Object
5448  """
5449  return _IMP_atom.LennardJones_get_value(self, *args)
5450 
5451 
5452  def set_value(self, *args):
5453  """
5454  set_value(LennardJones self, FloatKey a0, IMP::Float a1)
5455  set_value(LennardJones self, IntKey a0, IMP::Int a1)
5456  set_value(LennardJones self, StringKey a0, IMP::String a1)
5457  set_value(LennardJones self, ParticleIndexKey a0, Particle a1)
5458  set_value(LennardJones self, ObjectKey a0, Object a1)
5459  """
5460  return _IMP_atom.LennardJones_set_value(self, *args)
5461 
5462 
5463  def remove_attribute(self, *args):
5464  """
5465  remove_attribute(LennardJones self, FloatKey a0)
5466  remove_attribute(LennardJones self, IntKey a0)
5467  remove_attribute(LennardJones self, StringKey a0)
5468  remove_attribute(LennardJones self, ParticleIndexKey a0)
5469  remove_attribute(LennardJones self, ObjectKey a0)
5470  """
5471  return _IMP_atom.LennardJones_remove_attribute(self, *args)
5472 
5473 
5474  def has_attribute(self, *args):
5475  """
5476  has_attribute(LennardJones self, FloatKey a0) -> bool
5477  has_attribute(LennardJones self, IntKey a0) -> bool
5478  has_attribute(LennardJones self, StringKey a0) -> bool
5479  has_attribute(LennardJones self, ParticleIndexKey a0) -> bool
5480  has_attribute(LennardJones self, ObjectKey a0) -> bool
5481  """
5482  return _IMP_atom.LennardJones_has_attribute(self, *args)
5483 
5484 
5485  def get_derivative(self, a0):
5486  """get_derivative(LennardJones self, FloatKey a0) -> double"""
5487  return _IMP_atom.LennardJones_get_derivative(self, a0)
5488 
5489 
5490  def get_name(self):
5491  """get_name(LennardJones self) -> std::string"""
5492  return _IMP_atom.LennardJones_get_name(self)
5493 
5494 
5495  def clear_caches(self):
5496  """clear_caches(LennardJones self)"""
5497  return _IMP_atom.LennardJones_clear_caches(self)
5498 
5499 
5500  def set_name(self, a0):
5501  """set_name(LennardJones self, std::string a0)"""
5502  return _IMP_atom.LennardJones_set_name(self, a0)
5503 
5504 
5505  def set_check_level(self, a0):
5506  """set_check_level(LennardJones self, IMP::CheckLevel a0)"""
5507  return _IMP_atom.LennardJones_set_check_level(self, a0)
5508 
5509 
5510  def add_to_derivative(self, a0, a1, a2):
5511  """add_to_derivative(LennardJones self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5512  return _IMP_atom.LennardJones_add_to_derivative(self, a0, a1, a2)
5513 
5514 
5515  def set_is_optimized(self, a0, a1):
5516  """set_is_optimized(LennardJones self, FloatKey a0, bool a1)"""
5517  return _IMP_atom.LennardJones_set_is_optimized(self, a0, a1)
5518 
5519 
5520  def get_is_optimized(self, a0):
5521  """get_is_optimized(LennardJones self, FloatKey a0) -> bool"""
5522  return _IMP_atom.LennardJones_get_is_optimized(self, a0)
5523 
5524 
5525  def get_check_level(self):
5526  """get_check_level(LennardJones self) -> IMP::CheckLevel"""
5527  return _IMP_atom.LennardJones_get_check_level(self)
5528 
5529 
5530  def __eq__(self, *args):
5531  """
5532  __eq__(LennardJones self, LennardJones o) -> bool
5533  __eq__(LennardJones self, Particle d) -> bool
5534  """
5535  return _IMP_atom.LennardJones___eq__(self, *args)
5536 
5537 
5538  def __ne__(self, *args):
5539  """
5540  __ne__(LennardJones self, LennardJones o) -> bool
5541  __ne__(LennardJones self, Particle d) -> bool
5542  """
5543  return _IMP_atom.LennardJones___ne__(self, *args)
5544 
5545 
5546  def __le__(self, *args):
5547  """
5548  __le__(LennardJones self, LennardJones o) -> bool
5549  __le__(LennardJones self, Particle d) -> bool
5550  """
5551  return _IMP_atom.LennardJones___le__(self, *args)
5552 
5553 
5554  def __lt__(self, *args):
5555  """
5556  __lt__(LennardJones self, LennardJones o) -> bool
5557  __lt__(LennardJones self, Particle d) -> bool
5558  """
5559  return _IMP_atom.LennardJones___lt__(self, *args)
5560 
5561 
5562  def __ge__(self, *args):
5563  """
5564  __ge__(LennardJones self, LennardJones o) -> bool
5565  __ge__(LennardJones self, Particle d) -> bool
5566  """
5567  return _IMP_atom.LennardJones___ge__(self, *args)
5568 
5569 
5570  def __gt__(self, *args):
5571  """
5572  __gt__(LennardJones self, LennardJones o) -> bool
5573  __gt__(LennardJones self, Particle d) -> bool
5574  """
5575  return _IMP_atom.LennardJones___gt__(self, *args)
5576 
5577 
5578  def __hash__(self):
5579  """__hash__(LennardJones self) -> std::size_t"""
5580  return _IMP_atom.LennardJones___hash__(self)
5581 
5582 
5583  def __str__(self):
5584  """__str__(LennardJones self) -> std::string"""
5585  return _IMP_atom.LennardJones___str__(self)
5586 
5587 
5588  def __repr__(self):
5589  """__repr__(LennardJones self) -> std::string"""
5590  return _IMP_atom.LennardJones___repr__(self)
5591 
5592  __swig_destroy__ = _IMP_atom.delete_LennardJones
5593  __del__ = lambda self: None
5594 LennardJones_swigregister = _IMP_atom.LennardJones_swigregister
5595 LennardJones_swigregister(LennardJones)
5596 
5597 def LennardJones_setup_particle(*args):
5598  """
5599  setup_particle(Model m, ParticleIndex pi) -> LennardJones
5600  setup_particle(_ParticleAdaptor decorator) -> LennardJones
5601  setup_particle(Model m, ParticleIndex pi, IMP::Float well_depth) -> LennardJones
5602  LennardJones_setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
5603  """
5604  return _IMP_atom.LennardJones_setup_particle(*args)
5605 
5606 def LennardJones_get_is_setup(*args):
5607  """
5608  get_is_setup(_ParticleAdaptor p) -> bool
5609  LennardJones_get_is_setup(Model m, ParticleIndex pi) -> bool
5610  """
5611  return _IMP_atom.LennardJones_get_is_setup(*args)
5612 
5613 def LennardJones_get_well_depth_key():
5614  """LennardJones_get_well_depth_key() -> FloatKey"""
5615  return _IMP_atom.LennardJones_get_well_depth_key()
5616 
5617 class LennardJonesPairScore(IMP.PairScore):
5618  """Proxy of C++ IMP::atom::LennardJonesPairScore class."""
5619 
5620  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
5621 
5622  def __init__(self, f):
5623  """__init__(IMP::atom::LennardJonesPairScore self, SmoothingFunction f) -> LennardJonesPairScore"""
5624  this = _IMP_atom.new_LennardJonesPairScore(f)
5625  try:
5626  self.this.append(this)
5627  except __builtin__.Exception:
5628  self.this = this
5629 
5630  def set_repulsive_weight(self, repulsive_weight):
5631  """set_repulsive_weight(LennardJonesPairScore self, double repulsive_weight)"""
5632  return _IMP_atom.LennardJonesPairScore_set_repulsive_weight(self, repulsive_weight)
5633 
5634 
5635  def get_repulsive_weight(self):
5636  """get_repulsive_weight(LennardJonesPairScore self) -> double"""
5637  return _IMP_atom.LennardJonesPairScore_get_repulsive_weight(self)
5638 
5639 
5640  def set_attractive_weight(self, attractive_weight):
5641  """set_attractive_weight(LennardJonesPairScore self, double attractive_weight)"""
5642  return _IMP_atom.LennardJonesPairScore_set_attractive_weight(self, attractive_weight)
5643 
5644 
5645  def get_attractive_weight(self):
5646  """get_attractive_weight(LennardJonesPairScore self) -> double"""
5647  return _IMP_atom.LennardJonesPairScore_get_attractive_weight(self)
5648 
5649 
5650  def do_get_inputs(self, m, pis):
5651  """do_get_inputs(LennardJonesPairScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
5652  return _IMP_atom.LennardJonesPairScore_do_get_inputs(self, m, pis)
5653 
5654 
5655  def get_version_info(self):
5656  """get_version_info(LennardJonesPairScore self) -> VersionInfo"""
5657  return _IMP_atom.LennardJonesPairScore_get_version_info(self)
5658 
5659 
5660  def __str__(self):
5661  """__str__(LennardJonesPairScore self) -> std::string"""
5662  return _IMP_atom.LennardJonesPairScore___str__(self)
5663 
5664 
5665  def __repr__(self):
5666  """__repr__(LennardJonesPairScore self) -> std::string"""
5667  return _IMP_atom.LennardJonesPairScore___repr__(self)
5668 
5669 
5670  @staticmethod
5671  def get_from(o):
5672  return _object_cast_to_LennardJonesPairScore(o)
5673 
5674 LennardJonesPairScore_swigregister = _IMP_atom.LennardJonesPairScore_swigregister
5675 LennardJonesPairScore_swigregister(LennardJonesPairScore)
5676 
5677 class LinearVelocity(IMP.Decorator):
5678  """Proxy of C++ IMP::atom::LinearVelocity class."""
5679 
5680  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
5681 
5682  def get_velocity_key(i):
5683  """get_velocity_key(unsigned int i) -> FloatKey"""
5684  return _IMP_atom.LinearVelocity_get_velocity_key(i)
5685 
5686  get_velocity_key = staticmethod(get_velocity_key)
5687 
5688  def __init__(self, *args):
5689  """
5690  __init__(IMP::atom::LinearVelocity self) -> LinearVelocity
5691  __init__(IMP::atom::LinearVelocity self, Model m, ParticleIndex id) -> LinearVelocity
5692  __init__(IMP::atom::LinearVelocity self, _ParticleAdaptor d) -> LinearVelocity
5693  """
5694  this = _IMP_atom.new_LinearVelocity(*args)
5695  try:
5696  self.this.append(this)
5697  except __builtin__.Exception:
5698  self.this = this
5699 
5700  def get_is_setup(*args):
5701  """
5702  get_is_setup(Model m, ParticleIndex pi) -> bool
5703  get_is_setup(_ParticleAdaptor p) -> bool
5704  """
5705  return _IMP_atom.LinearVelocity_get_is_setup(*args)
5706 
5707  get_is_setup = staticmethod(get_is_setup)
5708 
5709  def show(self, *args):
5710  """
5711  show(LinearVelocity self, _ostream out)
5712  show(LinearVelocity self)
5713  """
5714  return _IMP_atom.LinearVelocity_show(self, *args)
5715 
5716 
5717  def setup_particle(*args):
5718  """
5719  setup_particle(Model m, ParticleIndex pi) -> LinearVelocity
5720  setup_particle(_ParticleAdaptor decorator) -> LinearVelocity
5721  setup_particle(Model m, ParticleIndex pi, Vector3D v) -> LinearVelocity
5722  setup_particle(_ParticleAdaptor decorator, Vector3D v) -> LinearVelocity
5723  """
5724  return _IMP_atom.LinearVelocity_setup_particle(*args)
5725 
5726  setup_particle = staticmethod(setup_particle)
5727 
5728  def set_velocity(self, v):
5729  """set_velocity(LinearVelocity self, Vector3D v)"""
5730  return _IMP_atom.LinearVelocity_set_velocity(self, v)
5731 
5732 
5733  def get_velocity(self):
5734  """get_velocity(LinearVelocity self) -> Vector3D"""
5735  return _IMP_atom.LinearVelocity_get_velocity(self)
5736 
5737 
5738  def add_attribute(self, *args):
5739  """
5740  add_attribute(LinearVelocity self, FloatKey k, IMP::Float v, bool opt)
5741  add_attribute(LinearVelocity self, FloatKey a0, IMP::Float a1)
5742  add_attribute(LinearVelocity self, IntKey a0, IMP::Int a1)
5743  add_attribute(LinearVelocity self, StringKey a0, IMP::String a1)
5744  add_attribute(LinearVelocity self, ParticleIndexKey a0, Particle a1)
5745  add_attribute(LinearVelocity self, ObjectKey a0, Object a1)
5746  """
5747  return _IMP_atom.LinearVelocity_add_attribute(self, *args)
5748 
5749 
5750  def get_value(self, *args):
5751  """
5752  get_value(LinearVelocity self, FloatKey a0) -> IMP::Float
5753  get_value(LinearVelocity self, IntKey a0) -> IMP::Int
5754  get_value(LinearVelocity self, StringKey a0) -> IMP::String
5755  get_value(LinearVelocity self, ParticleIndexKey a0) -> Particle
5756  get_value(LinearVelocity self, ObjectKey a0) -> Object
5757  """
5758  return _IMP_atom.LinearVelocity_get_value(self, *args)
5759 
5760 
5761  def set_value(self, *args):
5762  """
5763  set_value(LinearVelocity self, FloatKey a0, IMP::Float a1)
5764  set_value(LinearVelocity self, IntKey a0, IMP::Int a1)
5765  set_value(LinearVelocity self, StringKey a0, IMP::String a1)
5766  set_value(LinearVelocity self, ParticleIndexKey a0, Particle a1)
5767  set_value(LinearVelocity self, ObjectKey a0, Object a1)
5768  """
5769  return _IMP_atom.LinearVelocity_set_value(self, *args)
5770 
5771 
5772  def remove_attribute(self, *args):
5773  """
5774  remove_attribute(LinearVelocity self, FloatKey a0)
5775  remove_attribute(LinearVelocity self, IntKey a0)
5776  remove_attribute(LinearVelocity self, StringKey a0)
5777  remove_attribute(LinearVelocity self, ParticleIndexKey a0)
5778  remove_attribute(LinearVelocity self, ObjectKey a0)
5779  """
5780  return _IMP_atom.LinearVelocity_remove_attribute(self, *args)
5781 
5782 
5783  def has_attribute(self, *args):
5784  """
5785  has_attribute(LinearVelocity self, FloatKey a0) -> bool
5786  has_attribute(LinearVelocity self, IntKey a0) -> bool
5787  has_attribute(LinearVelocity self, StringKey a0) -> bool
5788  has_attribute(LinearVelocity self, ParticleIndexKey a0) -> bool
5789  has_attribute(LinearVelocity self, ObjectKey a0) -> bool
5790  """
5791  return _IMP_atom.LinearVelocity_has_attribute(self, *args)
5792 
5793 
5794  def get_derivative(self, a0):
5795  """get_derivative(LinearVelocity self, FloatKey a0) -> double"""
5796  return _IMP_atom.LinearVelocity_get_derivative(self, a0)
5797 
5798 
5799  def get_name(self):
5800  """get_name(LinearVelocity self) -> std::string"""
5801  return _IMP_atom.LinearVelocity_get_name(self)
5802 
5803 
5804  def clear_caches(self):
5805  """clear_caches(LinearVelocity self)"""
5806  return _IMP_atom.LinearVelocity_clear_caches(self)
5807 
5808 
5809  def set_name(self, a0):
5810  """set_name(LinearVelocity self, std::string a0)"""
5811  return _IMP_atom.LinearVelocity_set_name(self, a0)
5812 
5813 
5814  def set_check_level(self, a0):
5815  """set_check_level(LinearVelocity self, IMP::CheckLevel a0)"""
5816  return _IMP_atom.LinearVelocity_set_check_level(self, a0)
5817 
5818 
5819  def add_to_derivative(self, a0, a1, a2):
5820  """add_to_derivative(LinearVelocity self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5821  return _IMP_atom.LinearVelocity_add_to_derivative(self, a0, a1, a2)
5822 
5823 
5824  def set_is_optimized(self, a0, a1):
5825  """set_is_optimized(LinearVelocity self, FloatKey a0, bool a1)"""
5826  return _IMP_atom.LinearVelocity_set_is_optimized(self, a0, a1)
5827 
5828 
5829  def get_is_optimized(self, a0):
5830  """get_is_optimized(LinearVelocity self, FloatKey a0) -> bool"""
5831  return _IMP_atom.LinearVelocity_get_is_optimized(self, a0)
5832 
5833 
5834  def get_check_level(self):
5835  """get_check_level(LinearVelocity self) -> IMP::CheckLevel"""
5836  return _IMP_atom.LinearVelocity_get_check_level(self)
5837 
5838 
5839  def __eq__(self, *args):
5840  """
5841  __eq__(LinearVelocity self, LinearVelocity o) -> bool
5842  __eq__(LinearVelocity self, Particle d) -> bool
5843  """
5844  return _IMP_atom.LinearVelocity___eq__(self, *args)
5845 
5846 
5847  def __ne__(self, *args):
5848  """
5849  __ne__(LinearVelocity self, LinearVelocity o) -> bool
5850  __ne__(LinearVelocity self, Particle d) -> bool
5851  """
5852  return _IMP_atom.LinearVelocity___ne__(self, *args)
5853 
5854 
5855  def __le__(self, *args):
5856  """
5857  __le__(LinearVelocity self, LinearVelocity o) -> bool
5858  __le__(LinearVelocity self, Particle d) -> bool
5859  """
5860  return _IMP_atom.LinearVelocity___le__(self, *args)
5861 
5862 
5863  def __lt__(self, *args):
5864  """
5865  __lt__(LinearVelocity self, LinearVelocity o) -> bool
5866  __lt__(LinearVelocity self, Particle d) -> bool
5867  """
5868  return _IMP_atom.LinearVelocity___lt__(self, *args)
5869 
5870 
5871  def __ge__(self, *args):
5872  """
5873  __ge__(LinearVelocity self, LinearVelocity o) -> bool
5874  __ge__(LinearVelocity self, Particle d) -> bool
5875  """
5876  return _IMP_atom.LinearVelocity___ge__(self, *args)
5877 
5878 
5879  def __gt__(self, *args):
5880  """
5881  __gt__(LinearVelocity self, LinearVelocity o) -> bool
5882  __gt__(LinearVelocity self, Particle d) -> bool
5883  """
5884  return _IMP_atom.LinearVelocity___gt__(self, *args)
5885 
5886 
5887  def __hash__(self):
5888  """__hash__(LinearVelocity self) -> std::size_t"""
5889  return _IMP_atom.LinearVelocity___hash__(self)
5890 
5891 
5892  def __str__(self):
5893  """__str__(LinearVelocity self) -> std::string"""
5894  return _IMP_atom.LinearVelocity___str__(self)
5895 
5896 
5897  def __repr__(self):
5898  """__repr__(LinearVelocity self) -> std::string"""
5899  return _IMP_atom.LinearVelocity___repr__(self)
5900 
5901  __swig_destroy__ = _IMP_atom.delete_LinearVelocity
5902  __del__ = lambda self: None
5903 LinearVelocity_swigregister = _IMP_atom.LinearVelocity_swigregister
5904 LinearVelocity_swigregister(LinearVelocity)
5905 
5906 def LinearVelocity_get_velocity_key(i):
5907  """LinearVelocity_get_velocity_key(unsigned int i) -> FloatKey"""
5908  return _IMP_atom.LinearVelocity_get_velocity_key(i)
5909 
5910 def LinearVelocity_get_is_setup(*args):
5911  """
5912  get_is_setup(Model m, ParticleIndex pi) -> bool
5913  LinearVelocity_get_is_setup(_ParticleAdaptor p) -> bool
5914  """
5915  return _IMP_atom.LinearVelocity_get_is_setup(*args)
5916 
5917 def LinearVelocity_setup_particle(*args):
5918  """
5919  setup_particle(Model m, ParticleIndex pi) -> LinearVelocity
5920  setup_particle(_ParticleAdaptor decorator) -> LinearVelocity
5921  setup_particle(Model m, ParticleIndex pi, Vector3D v) -> LinearVelocity
5922  LinearVelocity_setup_particle(_ParticleAdaptor decorator, Vector3D v) -> LinearVelocity
5923  """
5924  return _IMP_atom.LinearVelocity_setup_particle(*args)
5925 
5926 class AngularVelocity(IMP.Decorator):
5927  """Proxy of C++ IMP::atom::AngularVelocity class."""
5928 
5929  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
5930 
5931  def get_velocity_key(i):
5932  """get_velocity_key(unsigned int i) -> FloatKey"""
5933  return _IMP_atom.AngularVelocity_get_velocity_key(i)
5934 
5935  get_velocity_key = staticmethod(get_velocity_key)
5936 
5937  def __init__(self, *args):
5938  """
5939  __init__(IMP::atom::AngularVelocity self) -> AngularVelocity
5940  __init__(IMP::atom::AngularVelocity self, Model m, ParticleIndex id) -> AngularVelocity
5941  __init__(IMP::atom::AngularVelocity self, _ParticleAdaptor d) -> AngularVelocity
5942  """
5943  this = _IMP_atom.new_AngularVelocity(*args)
5944  try:
5945  self.this.append(this)
5946  except __builtin__.Exception:
5947  self.this = this
5948 
5949  def get_is_setup(*args):
5950  """
5951  get_is_setup(Model m, ParticleIndex pi) -> bool
5952  get_is_setup(_ParticleAdaptor p) -> bool
5953  """
5954  return _IMP_atom.AngularVelocity_get_is_setup(*args)
5955 
5956  get_is_setup = staticmethod(get_is_setup)
5957 
5958  def show(self, *args):
5959  """
5960  show(AngularVelocity self, _ostream out)
5961  show(AngularVelocity self)
5962  """
5963  return _IMP_atom.AngularVelocity_show(self, *args)
5964 
5965 
5966  def setup_particle(*args):
5967  """
5968  setup_particle(Model m, ParticleIndex pi) -> AngularVelocity
5969  setup_particle(_ParticleAdaptor decorator) -> AngularVelocity
5970  setup_particle(Model m, ParticleIndex pi, Vector4D v) -> AngularVelocity
5971  setup_particle(_ParticleAdaptor decorator, Vector4D v) -> AngularVelocity
5972  """
5973  return _IMP_atom.AngularVelocity_setup_particle(*args)
5974 
5975  setup_particle = staticmethod(setup_particle)
5976 
5977  def set_velocity(self, v):
5978  """set_velocity(AngularVelocity self, Vector4D v)"""
5979  return _IMP_atom.AngularVelocity_set_velocity(self, v)
5980 
5981 
5982  def get_velocity(self):
5983  """get_velocity(AngularVelocity self) -> Vector4D"""
5984  return _IMP_atom.AngularVelocity_get_velocity(self)
5985 
5986 
5987  def add_attribute(self, *args):
5988  """
5989  add_attribute(AngularVelocity self, FloatKey k, IMP::Float v, bool opt)
5990  add_attribute(AngularVelocity self, FloatKey a0, IMP::Float a1)
5991  add_attribute(AngularVelocity self, IntKey a0, IMP::Int a1)
5992  add_attribute(AngularVelocity self, StringKey a0, IMP::String a1)
5993  add_attribute(AngularVelocity self, ParticleIndexKey a0, Particle a1)
5994  add_attribute(AngularVelocity self, ObjectKey a0, Object a1)
5995  """
5996  return _IMP_atom.AngularVelocity_add_attribute(self, *args)
5997 
5998 
5999  def get_value(self, *args):
6000  """
6001  get_value(AngularVelocity self, FloatKey a0) -> IMP::Float
6002  get_value(AngularVelocity self, IntKey a0) -> IMP::Int
6003  get_value(AngularVelocity self, StringKey a0) -> IMP::String
6004  get_value(AngularVelocity self, ParticleIndexKey a0) -> Particle
6005  get_value(AngularVelocity self, ObjectKey a0) -> Object
6006  """
6007  return _IMP_atom.AngularVelocity_get_value(self, *args)
6008 
6009 
6010  def set_value(self, *args):
6011  """
6012  set_value(AngularVelocity self, FloatKey a0, IMP::Float a1)
6013  set_value(AngularVelocity self, IntKey a0, IMP::Int a1)
6014  set_value(AngularVelocity self, StringKey a0, IMP::String a1)
6015  set_value(AngularVelocity self, ParticleIndexKey a0, Particle a1)
6016  set_value(AngularVelocity self, ObjectKey a0, Object a1)
6017  """
6018  return _IMP_atom.AngularVelocity_set_value(self, *args)
6019 
6020 
6021  def remove_attribute(self, *args):
6022  """
6023  remove_attribute(AngularVelocity self, FloatKey a0)
6024  remove_attribute(AngularVelocity self, IntKey a0)
6025  remove_attribute(AngularVelocity self, StringKey a0)
6026  remove_attribute(AngularVelocity self, ParticleIndexKey a0)
6027  remove_attribute(AngularVelocity self, ObjectKey a0)
6028  """
6029  return _IMP_atom.AngularVelocity_remove_attribute(self, *args)
6030 
6031 
6032  def has_attribute(self, *args):
6033  """
6034  has_attribute(AngularVelocity self, FloatKey a0) -> bool
6035  has_attribute(AngularVelocity self, IntKey a0) -> bool
6036  has_attribute(AngularVelocity self, StringKey a0) -> bool
6037  has_attribute(AngularVelocity self, ParticleIndexKey a0) -> bool
6038  has_attribute(AngularVelocity self, ObjectKey a0) -> bool
6039  """
6040  return _IMP_atom.AngularVelocity_has_attribute(self, *args)
6041 
6042 
6043  def get_derivative(self, a0):
6044  """get_derivative(AngularVelocity self, FloatKey a0) -> double"""
6045  return _IMP_atom.AngularVelocity_get_derivative(self, a0)
6046 
6047 
6048  def get_name(self):
6049  """get_name(AngularVelocity self) -> std::string"""
6050  return _IMP_atom.AngularVelocity_get_name(self)
6051 
6052 
6053  def clear_caches(self):
6054  """clear_caches(AngularVelocity self)"""
6055  return _IMP_atom.AngularVelocity_clear_caches(self)
6056 
6057 
6058  def set_name(self, a0):
6059  """set_name(AngularVelocity self, std::string a0)"""
6060  return _IMP_atom.AngularVelocity_set_name(self, a0)
6061 
6062 
6063  def set_check_level(self, a0):
6064  """set_check_level(AngularVelocity self, IMP::CheckLevel a0)"""
6065  return _IMP_atom.AngularVelocity_set_check_level(self, a0)
6066 
6067 
6068  def add_to_derivative(self, a0, a1, a2):
6069  """add_to_derivative(AngularVelocity self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6070  return _IMP_atom.AngularVelocity_add_to_derivative(self, a0, a1, a2)
6071 
6072 
6073  def set_is_optimized(self, a0, a1):
6074  """set_is_optimized(AngularVelocity self, FloatKey a0, bool a1)"""
6075  return _IMP_atom.AngularVelocity_set_is_optimized(self, a0, a1)
6076 
6077 
6078  def get_is_optimized(self, a0):
6079  """get_is_optimized(AngularVelocity self, FloatKey a0) -> bool"""
6080  return _IMP_atom.AngularVelocity_get_is_optimized(self, a0)
6081 
6082 
6083  def get_check_level(self):
6084  """get_check_level(AngularVelocity self) -> IMP::CheckLevel"""
6085  return _IMP_atom.AngularVelocity_get_check_level(self)
6086 
6087 
6088  def __eq__(self, *args):
6089  """
6090  __eq__(AngularVelocity self, AngularVelocity o) -> bool
6091  __eq__(AngularVelocity self, Particle d) -> bool
6092  """
6093  return _IMP_atom.AngularVelocity___eq__(self, *args)
6094 
6095 
6096  def __ne__(self, *args):
6097  """
6098  __ne__(AngularVelocity self, AngularVelocity o) -> bool
6099  __ne__(AngularVelocity self, Particle d) -> bool
6100  """
6101  return _IMP_atom.AngularVelocity___ne__(self, *args)
6102 
6103 
6104  def __le__(self, *args):
6105  """
6106  __le__(AngularVelocity self, AngularVelocity o) -> bool
6107  __le__(AngularVelocity self, Particle d) -> bool
6108  """
6109  return _IMP_atom.AngularVelocity___le__(self, *args)
6110 
6111 
6112  def __lt__(self, *args):
6113  """
6114  __lt__(AngularVelocity self, AngularVelocity o) -> bool
6115  __lt__(AngularVelocity self, Particle d) -> bool
6116  """
6117  return _IMP_atom.AngularVelocity___lt__(self, *args)
6118 
6119 
6120  def __ge__(self, *args):
6121  """
6122  __ge__(AngularVelocity self, AngularVelocity o) -> bool
6123  __ge__(AngularVelocity self, Particle d) -> bool
6124  """
6125  return _IMP_atom.AngularVelocity___ge__(self, *args)
6126 
6127 
6128  def __gt__(self, *args):
6129  """
6130  __gt__(AngularVelocity self, AngularVelocity o) -> bool
6131  __gt__(AngularVelocity self, Particle d) -> bool
6132  """
6133  return _IMP_atom.AngularVelocity___gt__(self, *args)
6134 
6135 
6136  def __hash__(self):
6137  """__hash__(AngularVelocity self) -> std::size_t"""
6138  return _IMP_atom.AngularVelocity___hash__(self)
6139 
6140 
6141  def __str__(self):
6142  """__str__(AngularVelocity self) -> std::string"""
6143  return _IMP_atom.AngularVelocity___str__(self)
6144 
6145 
6146  def __repr__(self):
6147  """__repr__(AngularVelocity self) -> std::string"""
6148  return _IMP_atom.AngularVelocity___repr__(self)
6149 
6150  __swig_destroy__ = _IMP_atom.delete_AngularVelocity
6151  __del__ = lambda self: None
6152 AngularVelocity_swigregister = _IMP_atom.AngularVelocity_swigregister
6153 AngularVelocity_swigregister(AngularVelocity)
6154 
6155 def AngularVelocity_get_velocity_key(i):
6156  """AngularVelocity_get_velocity_key(unsigned int i) -> FloatKey"""
6157  return _IMP_atom.AngularVelocity_get_velocity_key(i)
6158 
6159 def AngularVelocity_get_is_setup(*args):
6160  """
6161  get_is_setup(Model m, ParticleIndex pi) -> bool
6162  AngularVelocity_get_is_setup(_ParticleAdaptor p) -> bool
6163  """
6164  return _IMP_atom.AngularVelocity_get_is_setup(*args)
6165 
6166 def AngularVelocity_setup_particle(*args):
6167  """
6168  setup_particle(Model m, ParticleIndex pi) -> AngularVelocity
6169  setup_particle(_ParticleAdaptor decorator) -> AngularVelocity
6170  setup_particle(Model m, ParticleIndex pi, Vector4D v) -> AngularVelocity
6171  AngularVelocity_setup_particle(_ParticleAdaptor decorator, Vector4D v) -> AngularVelocity
6172  """
6173  return _IMP_atom.AngularVelocity_setup_particle(*args)
6174 
6175 class MolecularDynamics(Simulator):
6176  """Proxy of C++ IMP::atom::MolecularDynamics class."""
6177 
6178  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
6179 
6180  def __init__(self, m):
6181  """__init__(IMP::atom::MolecularDynamics self, Model m) -> MolecularDynamics"""
6182  this = _IMP_atom.new_MolecularDynamics(m)
6183  try:
6184  self.this.append(this)
6185  except __builtin__.Exception:
6186  self.this = this
6187 
6188  def get_kinetic_energy(self):
6189  """get_kinetic_energy(MolecularDynamics self) -> IMP::Float"""
6190  return _IMP_atom.MolecularDynamics_get_kinetic_energy(self)
6191 
6192 
6193  def get_kinetic_temperature(self, ekinetic):
6194  """get_kinetic_temperature(MolecularDynamics self, IMP::Float ekinetic) -> IMP::Float"""
6195  return _IMP_atom.MolecularDynamics_get_kinetic_temperature(self, ekinetic)
6196 
6197 
6198  def set_velocity_cap(self, velocity_cap):
6199  """set_velocity_cap(MolecularDynamics self, IMP::Float velocity_cap)"""
6200  return _IMP_atom.MolecularDynamics_set_velocity_cap(self, velocity_cap)
6201 
6202 
6203  def assign_velocities(self, temperature):
6204  """assign_velocities(MolecularDynamics self, IMP::Float temperature)"""
6205  return _IMP_atom.MolecularDynamics_assign_velocities(self, temperature)
6206 
6207 
6208  def setup(self, ps):
6209  """setup(MolecularDynamics self, IMP::ParticleIndexes const & ps)"""
6210  return _IMP_atom.MolecularDynamics_setup(self, ps)
6211 
6212 
6213  def do_step(self, sc, dt):
6214  """do_step(MolecularDynamics self, IMP::ParticleIndexes const & sc, double dt) -> double"""
6215  return _IMP_atom.MolecularDynamics_do_step(self, sc, dt)
6216 
6217 
6218  def get_is_simulation_particle(self, p):
6219  """get_is_simulation_particle(MolecularDynamics self, ParticleIndex p) -> bool"""
6220  return _IMP_atom.MolecularDynamics_get_is_simulation_particle(self, p)
6221 
6222 
6223  def get_version_info(self):
6224  """get_version_info(MolecularDynamics self) -> VersionInfo"""
6225  return _IMP_atom.MolecularDynamics_get_version_info(self)
6226 
6227 
6228  def __str__(self):
6229  """__str__(MolecularDynamics self) -> std::string"""
6230  return _IMP_atom.MolecularDynamics___str__(self)
6231 
6232 
6233  def __repr__(self):
6234  """__repr__(MolecularDynamics self) -> std::string"""
6235  return _IMP_atom.MolecularDynamics___repr__(self)
6236 
6237 
6238  @staticmethod
6239  def get_from(o):
6240  return _object_cast_to_MolecularDynamics(o)
6241 
6242 MolecularDynamics_swigregister = _IMP_atom.MolecularDynamics_swigregister
6243 MolecularDynamics_swigregister(MolecularDynamics)
6244 
6245 class VelocityScalingOptimizerState(IMP.OptimizerState):
6246  """Proxy of C++ IMP::atom::VelocityScalingOptimizerState class."""
6247 
6248  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
6249 
6250  def __init__(self, m, pis, temperature):
6251  """__init__(IMP::atom::VelocityScalingOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature) -> VelocityScalingOptimizerState"""
6252  this = _IMP_atom.new_VelocityScalingOptimizerState(m, pis, temperature)
6253  try:
6254  self.this.append(this)
6255  except __builtin__.Exception:
6256  self.this = this
6257 
6258  def set_particles(self, pis):
6259  """set_particles(VelocityScalingOptimizerState self, IMP::Particles const & pis)"""
6260  return _IMP_atom.VelocityScalingOptimizerState_set_particles(self, pis)
6261 
6262 
6263  def set_temperature(self, temperature):
6264  """set_temperature(VelocityScalingOptimizerState self, IMP::Float temperature)"""
6265  return _IMP_atom.VelocityScalingOptimizerState_set_temperature(self, temperature)
6266 
6267 
6268  def rescale_velocities(self):
6269  """rescale_velocities(VelocityScalingOptimizerState self)"""
6270  return _IMP_atom.VelocityScalingOptimizerState_rescale_velocities(self)
6271 
6272 
6273  def get_version_info(self):
6274  """get_version_info(VelocityScalingOptimizerState self) -> VersionInfo"""
6275  return _IMP_atom.VelocityScalingOptimizerState_get_version_info(self)
6276 
6277 
6278  def __str__(self):
6279  """__str__(VelocityScalingOptimizerState self) -> std::string"""
6280  return _IMP_atom.VelocityScalingOptimizerState___str__(self)
6281 
6282 
6283  def __repr__(self):
6284  """__repr__(VelocityScalingOptimizerState self) -> std::string"""
6285  return _IMP_atom.VelocityScalingOptimizerState___repr__(self)
6286 
6287 
6288  @staticmethod
6289  def get_from(o):
6290  return _object_cast_to_VelocityScalingOptimizerState(o)
6291 
6292 VelocityScalingOptimizerState_swigregister = _IMP_atom.VelocityScalingOptimizerState_swigregister
6293 VelocityScalingOptimizerState_swigregister(VelocityScalingOptimizerState)
6294 
6295 class Fragment(Hierarchy):
6296  """Proxy of C++ IMP::atom::Fragment class."""
6297 
6298  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
6299 
6300  def set_residue_indexes(self, o):
6301  """set_residue_indexes(Fragment self, IMP::Ints o)"""
6302  return _IMP_atom.Fragment_set_residue_indexes(self, o)
6303 
6304 
6305  def get_residue_indexes(self):
6306  """get_residue_indexes(Fragment self) -> IMP::Ints"""
6307  return _IMP_atom.Fragment_get_residue_indexes(self)
6308 
6309 
6310  def get_contains_residue(self, rindex):
6311  """get_contains_residue(Fragment self, int rindex) -> bool"""
6312  return _IMP_atom.Fragment_get_contains_residue(self, rindex)
6313 
6314 
6315  def __init__(self, *args):
6316  """
6317  __init__(IMP::atom::Fragment self) -> Fragment
6318  __init__(IMP::atom::Fragment self, Model m, ParticleIndex id) -> Fragment
6319  __init__(IMP::atom::Fragment self, _ParticleAdaptor d) -> Fragment
6320  """
6321  this = _IMP_atom.new_Fragment(*args)
6322  try:
6323  self.this.append(this)
6324  except __builtin__.Exception:
6325  self.this = this
6326 
6327  def get_is_setup(*args):
6328  """
6329  get_is_setup(Model m, ParticleIndex pi) -> bool
6330  get_is_setup(_ParticleAdaptor p) -> bool
6331  """
6332  return _IMP_atom.Fragment_get_is_setup(*args)
6333 
6334  get_is_setup = staticmethod(get_is_setup)
6335 
6336  def show(self, *args):
6337  """
6338  show(Fragment self, _ostream out)
6339  show(Fragment self)
6340  """
6341  return _IMP_atom.Fragment_show(self, *args)
6342 
6343 
6344  def setup_particle(*args):
6345  """
6346  setup_particle(Model m, ParticleIndex pi) -> Fragment
6347  setup_particle(_ParticleAdaptor decorator) -> Fragment
6348  setup_particle(Model m, ParticleIndex pi, Fragment other) -> Fragment
6349  setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
6350  setup_particle(Model m, ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
6351  setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
6352  """
6353  return _IMP_atom.Fragment_setup_particle(*args)
6354 
6355  setup_particle = staticmethod(setup_particle)
6356 
6357  def add_attribute(self, *args):
6358  """
6359  add_attribute(Fragment self, FloatKey k, IMP::Float v, bool opt)
6360  add_attribute(Fragment self, FloatKey a0, IMP::Float a1)
6361  add_attribute(Fragment self, IntKey a0, IMP::Int a1)
6362  add_attribute(Fragment self, StringKey a0, IMP::String a1)
6363  add_attribute(Fragment self, ParticleIndexKey a0, Particle a1)
6364  add_attribute(Fragment self, ObjectKey a0, Object a1)
6365  """
6366  return _IMP_atom.Fragment_add_attribute(self, *args)
6367 
6368 
6369  def get_value(self, *args):
6370  """
6371  get_value(Fragment self, FloatKey a0) -> IMP::Float
6372  get_value(Fragment self, IntKey a0) -> IMP::Int
6373  get_value(Fragment self, StringKey a0) -> IMP::String
6374  get_value(Fragment self, ParticleIndexKey a0) -> Particle
6375  get_value(Fragment self, ObjectKey a0) -> Object
6376  """
6377  return _IMP_atom.Fragment_get_value(self, *args)
6378 
6379 
6380  def set_value(self, *args):
6381  """
6382  set_value(Fragment self, FloatKey a0, IMP::Float a1)
6383  set_value(Fragment self, IntKey a0, IMP::Int a1)
6384  set_value(Fragment self, StringKey a0, IMP::String a1)
6385  set_value(Fragment self, ParticleIndexKey a0, Particle a1)
6386  set_value(Fragment self, ObjectKey a0, Object a1)
6387  """
6388  return _IMP_atom.Fragment_set_value(self, *args)
6389 
6390 
6391  def remove_attribute(self, *args):
6392  """
6393  remove_attribute(Fragment self, FloatKey a0)
6394  remove_attribute(Fragment self, IntKey a0)
6395  remove_attribute(Fragment self, StringKey a0)
6396  remove_attribute(Fragment self, ParticleIndexKey a0)
6397  remove_attribute(Fragment self, ObjectKey a0)
6398  """
6399  return _IMP_atom.Fragment_remove_attribute(self, *args)
6400 
6401 
6402  def has_attribute(self, *args):
6403  """
6404  has_attribute(Fragment self, FloatKey a0) -> bool
6405  has_attribute(Fragment self, IntKey a0) -> bool
6406  has_attribute(Fragment self, StringKey a0) -> bool
6407  has_attribute(Fragment self, ParticleIndexKey a0) -> bool
6408  has_attribute(Fragment self, ObjectKey a0) -> bool
6409  """
6410  return _IMP_atom.Fragment_has_attribute(self, *args)
6411 
6412 
6413  def get_derivative(self, a0):
6414  """get_derivative(Fragment self, FloatKey a0) -> double"""
6415  return _IMP_atom.Fragment_get_derivative(self, a0)
6416 
6417 
6418  def get_name(self):
6419  """get_name(Fragment self) -> std::string"""
6420  return _IMP_atom.Fragment_get_name(self)
6421 
6422 
6423  def clear_caches(self):
6424  """clear_caches(Fragment self)"""
6425  return _IMP_atom.Fragment_clear_caches(self)
6426 
6427 
6428  def set_name(self, a0):
6429  """set_name(Fragment self, std::string a0)"""
6430  return _IMP_atom.Fragment_set_name(self, a0)
6431 
6432 
6433  def set_check_level(self, a0):
6434  """set_check_level(Fragment self, IMP::CheckLevel a0)"""
6435  return _IMP_atom.Fragment_set_check_level(self, a0)
6436 
6437 
6438  def add_to_derivative(self, a0, a1, a2):
6439  """add_to_derivative(Fragment self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6440  return _IMP_atom.Fragment_add_to_derivative(self, a0, a1, a2)
6441 
6442 
6443  def set_is_optimized(self, a0, a1):
6444  """set_is_optimized(Fragment self, FloatKey a0, bool a1)"""
6445  return _IMP_atom.Fragment_set_is_optimized(self, a0, a1)
6446 
6447 
6448  def get_is_optimized(self, a0):
6449  """get_is_optimized(Fragment self, FloatKey a0) -> bool"""
6450  return _IMP_atom.Fragment_get_is_optimized(self, a0)
6451 
6452 
6453  def get_check_level(self):
6454  """get_check_level(Fragment self) -> IMP::CheckLevel"""
6455  return _IMP_atom.Fragment_get_check_level(self)
6456 
6457 
6458  def __eq__(self, *args):
6459  """
6460  __eq__(Fragment self, Fragment o) -> bool
6461  __eq__(Fragment self, Particle d) -> bool
6462  """
6463  return _IMP_atom.Fragment___eq__(self, *args)
6464 
6465 
6466  def __ne__(self, *args):
6467  """
6468  __ne__(Fragment self, Fragment o) -> bool
6469  __ne__(Fragment self, Particle d) -> bool
6470  """
6471  return _IMP_atom.Fragment___ne__(self, *args)
6472 
6473 
6474  def __le__(self, *args):
6475  """
6476  __le__(Fragment self, Fragment o) -> bool
6477  __le__(Fragment self, Particle d) -> bool
6478  """
6479  return _IMP_atom.Fragment___le__(self, *args)
6480 
6481 
6482  def __lt__(self, *args):
6483  """
6484  __lt__(Fragment self, Fragment o) -> bool
6485  __lt__(Fragment self, Particle d) -> bool
6486  """
6487  return _IMP_atom.Fragment___lt__(self, *args)
6488 
6489 
6490  def __ge__(self, *args):
6491  """
6492  __ge__(Fragment self, Fragment o) -> bool
6493  __ge__(Fragment self, Particle d) -> bool
6494  """
6495  return _IMP_atom.Fragment___ge__(self, *args)
6496 
6497 
6498  def __gt__(self, *args):
6499  """
6500  __gt__(Fragment self, Fragment o) -> bool
6501  __gt__(Fragment self, Particle d) -> bool
6502  """
6503  return _IMP_atom.Fragment___gt__(self, *args)
6504 
6505 
6506  def __hash__(self):
6507  """__hash__(Fragment self) -> std::size_t"""
6508  return _IMP_atom.Fragment___hash__(self)
6509 
6510 
6511  def __str__(self):
6512  """__str__(Fragment self) -> std::string"""
6513  return _IMP_atom.Fragment___str__(self)
6514 
6515 
6516  def __repr__(self):
6517  """__repr__(Fragment self) -> std::string"""
6518  return _IMP_atom.Fragment___repr__(self)
6519 
6520  __swig_destroy__ = _IMP_atom.delete_Fragment
6521  __del__ = lambda self: None
6522 Fragment_swigregister = _IMP_atom.Fragment_swigregister
6523 Fragment_swigregister(Fragment)
6524 
6525 def Fragment_get_is_setup(*args):
6526  """
6527  get_is_setup(Model m, ParticleIndex pi) -> bool
6528  Fragment_get_is_setup(_ParticleAdaptor p) -> bool
6529  """
6530  return _IMP_atom.Fragment_get_is_setup(*args)
6531 
6532 def Fragment_setup_particle(*args):
6533  """
6534  setup_particle(Model m, ParticleIndex pi) -> Fragment
6535  setup_particle(_ParticleAdaptor decorator) -> Fragment
6536  setup_particle(Model m, ParticleIndex pi, Fragment other) -> Fragment
6537  setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
6538  setup_particle(Model m, ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
6539  Fragment_setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
6540  """
6541  return _IMP_atom.Fragment_setup_particle(*args)
6542 
6543 class StereochemistryPairFilter(IMP.PairPredicate):
6544  """Proxy of C++ IMP::atom::StereochemistryPairFilter class."""
6545 
6546  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
6547 
6548  def __init__(self):
6549  """__init__(IMP::atom::StereochemistryPairFilter self) -> StereochemistryPairFilter"""
6550  this = _IMP_atom.new_StereochemistryPairFilter()
6551  try:
6552  self.this.append(this)
6553  except __builtin__.Exception:
6554  self.this = this
6555 
6556  def set_bonds(self, bonds):
6557  """set_bonds(StereochemistryPairFilter self, IMP::Particles const & bonds)"""
6558  return _IMP_atom.StereochemistryPairFilter_set_bonds(self, bonds)
6559 
6560 
6561  def set_angles(self, angles):
6562  """set_angles(StereochemistryPairFilter self, IMP::Particles const & angles)"""
6563  return _IMP_atom.StereochemistryPairFilter_set_angles(self, angles)
6564 
6565 
6566  def set_dihedrals(self, dihedrals):
6567  """set_dihedrals(StereochemistryPairFilter self, IMP::Particles const & dihedrals)"""
6568  return _IMP_atom.StereochemistryPairFilter_set_dihedrals(self, dihedrals)
6569 
6570 
6571  def do_get_inputs(self, m, pis):
6572  """do_get_inputs(StereochemistryPairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
6573  return _IMP_atom.StereochemistryPairFilter_do_get_inputs(self, m, pis)
6574 
6575 
6576  def get_value(self, *args):
6577  """
6578  get_value(StereochemistryPairFilter self, IMP::ParticlePair const & a) -> int
6579  get_value(StereochemistryPairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
6580  """
6581  return _IMP_atom.StereochemistryPairFilter_get_value(self, *args)
6582 
6583 
6584  def get_value_index(self, *args):
6585  """
6586  get_value_index(StereochemistryPairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
6587  get_value_index(StereochemistryPairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
6588  """
6589  return _IMP_atom.StereochemistryPairFilter_get_value_index(self, *args)
6590 
6591 
6592  def get_version_info(self):
6593  """get_version_info(StereochemistryPairFilter self) -> VersionInfo"""
6594  return _IMP_atom.StereochemistryPairFilter_get_version_info(self)
6595 
6596 
6597  def __str__(self):
6598  """__str__(StereochemistryPairFilter self) -> std::string"""
6599  return _IMP_atom.StereochemistryPairFilter___str__(self)
6600 
6601 
6602  def __repr__(self):
6603  """__repr__(StereochemistryPairFilter self) -> std::string"""
6604  return _IMP_atom.StereochemistryPairFilter___repr__(self)
6605 
6606 
6607  @staticmethod
6608  def get_from(o):
6609  return _object_cast_to_StereochemistryPairFilter(o)
6610 
6611 StereochemistryPairFilter_swigregister = _IMP_atom.StereochemistryPairFilter_swigregister
6612 StereochemistryPairFilter_swigregister(StereochemistryPairFilter)
6613 
6614 class SoapPairFilter(IMP.PairPredicate):
6615  """Proxy of C++ IMP::atom::SoapPairFilter class."""
6616 
6617  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
6618 
6619  def __init__(self, library):
6620  """__init__(IMP::atom::SoapPairFilter self, std::string library) -> SoapPairFilter"""
6621  this = _IMP_atom.new_SoapPairFilter(library)
6622  try:
6623  self.this.append(this)
6624  except __builtin__.Exception:
6625  self.this = this
6626 
6627  def do_get_inputs(self, m, pis):
6628  """do_get_inputs(SoapPairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
6629  return _IMP_atom.SoapPairFilter_do_get_inputs(self, m, pis)
6630 
6631 
6632  def get_value(self, *args):
6633  """
6634  get_value(SoapPairFilter self, IMP::ParticlePair const & a) -> int
6635  get_value(SoapPairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
6636  """
6637  return _IMP_atom.SoapPairFilter_get_value(self, *args)
6638 
6639 
6640  def get_value_index(self, *args):
6641  """
6642  get_value_index(SoapPairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
6643  get_value_index(SoapPairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
6644  """
6645  return _IMP_atom.SoapPairFilter_get_value_index(self, *args)
6646 
6647 
6648  def get_version_info(self):
6649  """get_version_info(SoapPairFilter self) -> VersionInfo"""
6650  return _IMP_atom.SoapPairFilter_get_version_info(self)
6651 
6652 
6653  def __str__(self):
6654  """__str__(SoapPairFilter self) -> std::string"""
6655  return _IMP_atom.SoapPairFilter___str__(self)
6656 
6657 
6658  def __repr__(self):
6659  """__repr__(SoapPairFilter self) -> std::string"""
6660  return _IMP_atom.SoapPairFilter___repr__(self)
6661 
6662 
6663  @staticmethod
6664  def get_from(o):
6665  return _object_cast_to_SoapPairFilter(o)
6666 
6667 SoapPairFilter_swigregister = _IMP_atom.SoapPairFilter_swigregister
6668 SoapPairFilter_swigregister(SoapPairFilter)
6669 
6670 class Mass(IMP.Decorator):
6671  """Proxy of C++ IMP::atom::Mass class."""
6672 
6673  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
6674 
6675  def get_mass(self):
6676  """get_mass(Mass self) -> IMP::Float"""
6677  return _IMP_atom.Mass_get_mass(self)
6678 
6679 
6680  def set_mass(self, d):
6681  """set_mass(Mass self, IMP::Float d)"""
6682  return _IMP_atom.Mass_set_mass(self, d)
6683 
6684 
6685  def __init__(self, *args):
6686  """
6687  __init__(IMP::atom::Mass self) -> Mass
6688  __init__(IMP::atom::Mass self, Model m, ParticleIndex id) -> Mass
6689  __init__(IMP::atom::Mass self, _ParticleAdaptor d) -> Mass
6690  """
6691  this = _IMP_atom.new_Mass(*args)
6692  try:
6693  self.this.append(this)
6694  except __builtin__.Exception:
6695  self.this = this
6696 
6697  def get_is_setup(*args):
6698  """
6699  get_is_setup(Model m, ParticleIndex pi) -> bool
6700  get_is_setup(_ParticleAdaptor p) -> bool
6701  """
6702  return _IMP_atom.Mass_get_is_setup(*args)
6703 
6704  get_is_setup = staticmethod(get_is_setup)
6705 
6706  def show(self, *args):
6707  """
6708  show(Mass self, _ostream out)
6709  show(Mass self)
6710  """
6711  return _IMP_atom.Mass_show(self, *args)
6712 
6713 
6714  def setup_particle(*args):
6715  """
6716  setup_particle(Model m, ParticleIndex pi, IMP::Float mass) -> Mass
6717  setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
6718  """
6719  return _IMP_atom.Mass_setup_particle(*args)
6720 
6721  setup_particle = staticmethod(setup_particle)
6722 
6723  def get_mass_key():
6724  """get_mass_key() -> FloatKey"""
6725  return _IMP_atom.Mass_get_mass_key()
6726 
6727  get_mass_key = staticmethod(get_mass_key)
6728 
6729  def add_attribute(self, *args):
6730  """
6731  add_attribute(Mass self, FloatKey k, IMP::Float v, bool opt)
6732  add_attribute(Mass self, FloatKey a0, IMP::Float a1)
6733  add_attribute(Mass self, IntKey a0, IMP::Int a1)
6734  add_attribute(Mass self, StringKey a0, IMP::String a1)
6735  add_attribute(Mass self, ParticleIndexKey a0, Particle a1)
6736  add_attribute(Mass self, ObjectKey a0, Object a1)
6737  """
6738  return _IMP_atom.Mass_add_attribute(self, *args)
6739 
6740 
6741  def get_value(self, *args):
6742  """
6743  get_value(Mass self, FloatKey a0) -> IMP::Float
6744  get_value(Mass self, IntKey a0) -> IMP::Int
6745  get_value(Mass self, StringKey a0) -> IMP::String
6746  get_value(Mass self, ParticleIndexKey a0) -> Particle
6747  get_value(Mass self, ObjectKey a0) -> Object
6748  """
6749  return _IMP_atom.Mass_get_value(self, *args)
6750 
6751 
6752  def set_value(self, *args):
6753  """
6754  set_value(Mass self, FloatKey a0, IMP::Float a1)
6755  set_value(Mass self, IntKey a0, IMP::Int a1)
6756  set_value(Mass self, StringKey a0, IMP::String a1)
6757  set_value(Mass self, ParticleIndexKey a0, Particle a1)
6758  set_value(Mass self, ObjectKey a0, Object a1)
6759  """
6760  return _IMP_atom.Mass_set_value(self, *args)
6761 
6762 
6763  def remove_attribute(self, *args):
6764  """
6765  remove_attribute(Mass self, FloatKey a0)
6766  remove_attribute(Mass self, IntKey a0)
6767  remove_attribute(Mass self, StringKey a0)
6768  remove_attribute(Mass self, ParticleIndexKey a0)
6769  remove_attribute(Mass self, ObjectKey a0)
6770  """
6771  return _IMP_atom.Mass_remove_attribute(self, *args)
6772 
6773 
6774  def has_attribute(self, *args):
6775  """
6776  has_attribute(Mass self, FloatKey a0) -> bool
6777  has_attribute(Mass self, IntKey a0) -> bool
6778  has_attribute(Mass self, StringKey a0) -> bool
6779  has_attribute(Mass self, ParticleIndexKey a0) -> bool
6780  has_attribute(Mass self, ObjectKey a0) -> bool
6781  """
6782  return _IMP_atom.Mass_has_attribute(self, *args)
6783 
6784 
6785  def get_derivative(self, a0):
6786  """get_derivative(Mass self, FloatKey a0) -> double"""
6787  return _IMP_atom.Mass_get_derivative(self, a0)
6788 
6789 
6790  def get_name(self):
6791  """get_name(Mass self) -> std::string"""
6792  return _IMP_atom.Mass_get_name(self)
6793 
6794 
6795  def clear_caches(self):
6796  """clear_caches(Mass self)"""
6797  return _IMP_atom.Mass_clear_caches(self)
6798 
6799 
6800  def set_name(self, a0):
6801  """set_name(Mass self, std::string a0)"""
6802  return _IMP_atom.Mass_set_name(self, a0)
6803 
6804 
6805  def set_check_level(self, a0):
6806  """set_check_level(Mass self, IMP::CheckLevel a0)"""
6807  return _IMP_atom.Mass_set_check_level(self, a0)
6808 
6809 
6810  def add_to_derivative(self, a0, a1, a2):
6811  """add_to_derivative(Mass self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6812  return _IMP_atom.Mass_add_to_derivative(self, a0, a1, a2)
6813 
6814 
6815  def set_is_optimized(self, a0, a1):
6816  """set_is_optimized(Mass self, FloatKey a0, bool a1)"""
6817  return _IMP_atom.Mass_set_is_optimized(self, a0, a1)
6818 
6819 
6820  def get_is_optimized(self, a0):
6821  """get_is_optimized(Mass self, FloatKey a0) -> bool"""
6822  return _IMP_atom.Mass_get_is_optimized(self, a0)
6823 
6824 
6825  def get_check_level(self):
6826  """get_check_level(Mass self) -> IMP::CheckLevel"""
6827  return _IMP_atom.Mass_get_check_level(self)
6828 
6829 
6830  def __eq__(self, *args):
6831  """
6832  __eq__(Mass self, Mass o) -> bool
6833  __eq__(Mass self, Particle d) -> bool
6834  """
6835  return _IMP_atom.Mass___eq__(self, *args)
6836 
6837 
6838  def __ne__(self, *args):
6839  """
6840  __ne__(Mass self, Mass o) -> bool
6841  __ne__(Mass self, Particle d) -> bool
6842  """
6843  return _IMP_atom.Mass___ne__(self, *args)
6844 
6845 
6846  def __le__(self, *args):
6847  """
6848  __le__(Mass self, Mass o) -> bool
6849  __le__(Mass self, Particle d) -> bool
6850  """
6851  return _IMP_atom.Mass___le__(self, *args)
6852 
6853 
6854  def __lt__(self, *args):
6855  """
6856  __lt__(Mass self, Mass o) -> bool
6857  __lt__(Mass self, Particle d) -> bool
6858  """
6859  return _IMP_atom.Mass___lt__(self, *args)
6860 
6861 
6862  def __ge__(self, *args):
6863  """
6864  __ge__(Mass self, Mass o) -> bool
6865  __ge__(Mass self, Particle d) -> bool
6866  """
6867  return _IMP_atom.Mass___ge__(self, *args)
6868 
6869 
6870  def __gt__(self, *args):
6871  """
6872  __gt__(Mass self, Mass o) -> bool
6873  __gt__(Mass self, Particle d) -> bool
6874  """
6875  return _IMP_atom.Mass___gt__(self, *args)
6876 
6877 
6878  def __hash__(self):
6879  """__hash__(Mass self) -> std::size_t"""
6880  return _IMP_atom.Mass___hash__(self)
6881 
6882 
6883  def __str__(self):
6884  """__str__(Mass self) -> std::string"""
6885  return _IMP_atom.Mass___str__(self)
6886 
6887 
6888  def __repr__(self):
6889  """__repr__(Mass self) -> std::string"""
6890  return _IMP_atom.Mass___repr__(self)
6891 
6892  __swig_destroy__ = _IMP_atom.delete_Mass
6893  __del__ = lambda self: None
6894 Mass_swigregister = _IMP_atom.Mass_swigregister
6895 Mass_swigregister(Mass)
6896 
6897 def Mass_get_is_setup(*args):
6898  """
6899  get_is_setup(Model m, ParticleIndex pi) -> bool
6900  Mass_get_is_setup(_ParticleAdaptor p) -> bool
6901  """
6902  return _IMP_atom.Mass_get_is_setup(*args)
6903 
6904 def Mass_setup_particle(*args):
6905  """
6906  setup_particle(Model m, ParticleIndex pi, IMP::Float mass) -> Mass
6907  Mass_setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
6908  """
6909  return _IMP_atom.Mass_setup_particle(*args)
6910 
6911 def Mass_get_mass_key():
6912  """Mass_get_mass_key() -> FloatKey"""
6913  return _IMP_atom.Mass_get_mass_key()
6914 
6915 class BondedPairFilter(IMP.PairPredicate):
6916  """Proxy of C++ IMP::atom::BondedPairFilter class."""
6917 
6918  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
6919 
6920  def __init__(self):
6921  """__init__(IMP::atom::BondedPairFilter self) -> BondedPairFilter"""
6922  this = _IMP_atom.new_BondedPairFilter()
6923  try:
6924  self.this.append(this)
6925  except __builtin__.Exception:
6926  self.this = this
6927 
6928  def do_get_inputs(self, m, pis):
6929  """do_get_inputs(BondedPairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
6930  return _IMP_atom.BondedPairFilter_do_get_inputs(self, m, pis)
6931 
6932 
6933  def get_value(self, *args):
6934  """
6935  get_value(BondedPairFilter self, IMP::ParticlePair const & a) -> int
6936  get_value(BondedPairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
6937  """
6938  return _IMP_atom.BondedPairFilter_get_value(self, *args)
6939 
6940 
6941  def get_value_index(self, *args):
6942  """
6943  get_value_index(BondedPairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
6944  get_value_index(BondedPairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
6945  """
6946  return _IMP_atom.BondedPairFilter_get_value_index(self, *args)
6947 
6948 
6949  def get_version_info(self):
6950  """get_version_info(BondedPairFilter self) -> VersionInfo"""
6951  return _IMP_atom.BondedPairFilter_get_version_info(self)
6952 
6953 
6954  def __str__(self):
6955  """__str__(BondedPairFilter self) -> std::string"""
6956  return _IMP_atom.BondedPairFilter___str__(self)
6957 
6958 
6959  def __repr__(self):
6960  """__repr__(BondedPairFilter self) -> std::string"""
6961  return _IMP_atom.BondedPairFilter___repr__(self)
6962 
6963 
6964  @staticmethod
6965  def get_from(o):
6966  return _object_cast_to_BondedPairFilter(o)
6967 
6968 BondedPairFilter_swigregister = _IMP_atom.BondedPairFilter_swigregister
6969 BondedPairFilter_swigregister(BondedPairFilter)
6970 
6971 class Mol2Selector(IMP.Object):
6972  """Proxy of C++ IMP::atom::Mol2Selector class."""
6973 
6974  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
6975 
6976  def __init__(self, *args, **kwargs):
6977  raise AttributeError("No constructor defined - class is abstract")
6978 
6979  def get_is_selected(self, atom_line):
6980  """get_is_selected(Mol2Selector self, std::string const & atom_line) -> bool"""
6981  return _IMP_atom.Mol2Selector_get_is_selected(self, atom_line)
6982 
6983  __swig_destroy__ = _IMP_atom.delete_Mol2Selector
6984  __del__ = lambda self: None
6985 
6986  def __str__(self):
6987  """__str__(Mol2Selector self) -> std::string"""
6988  return _IMP_atom.Mol2Selector___str__(self)
6989 
6990 
6991  def __repr__(self):
6992  """__repr__(Mol2Selector self) -> std::string"""
6993  return _IMP_atom.Mol2Selector___repr__(self)
6994 
6995 
6996  @staticmethod
6997  def get_from(o):
6998  return _object_cast_to_Mol2Selector(o)
6999 
7000 Mol2Selector_swigregister = _IMP_atom.Mol2Selector_swigregister
7001 Mol2Selector_swigregister(Mol2Selector)
7002 
7003 class AllMol2Selector(Mol2Selector):
7004  """Proxy of C++ IMP::atom::AllMol2Selector class."""
7005 
7006  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7007 
7008  def __str__(self):
7009  """__str__(AllMol2Selector self) -> std::string"""
7010  return _IMP_atom.AllMol2Selector___str__(self)
7011 
7012 
7013  def __repr__(self):
7014  """__repr__(AllMol2Selector self) -> std::string"""
7015  return _IMP_atom.AllMol2Selector___repr__(self)
7016 
7017 
7018  @staticmethod
7019  def get_from(o):
7020  return _object_cast_to_AllMol2Selector(o)
7021 
7022 
7023  def __init__(self):
7024  """__init__(IMP::atom::AllMol2Selector self) -> AllMol2Selector"""
7025  this = _IMP_atom.new_AllMol2Selector()
7026  try:
7027  self.this.append(this)
7028  except __builtin__.Exception:
7029  self.this = this
7030  __swig_destroy__ = _IMP_atom.delete_AllMol2Selector
7031  __del__ = lambda self: None
7032 AllMol2Selector_swigregister = _IMP_atom.AllMol2Selector_swigregister
7033 AllMol2Selector_swigregister(AllMol2Selector)
7034 
7035 class NonHydrogenMol2Selector(Mol2Selector):
7036  """Proxy of C++ IMP::atom::NonHydrogenMol2Selector class."""
7037 
7038  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7039 
7040  def __str__(self):
7041  """__str__(NonHydrogenMol2Selector self) -> std::string"""
7042  return _IMP_atom.NonHydrogenMol2Selector___str__(self)
7043 
7044 
7045  def __repr__(self):
7046  """__repr__(NonHydrogenMol2Selector self) -> std::string"""
7047  return _IMP_atom.NonHydrogenMol2Selector___repr__(self)
7048 
7049 
7050  @staticmethod
7051  def get_from(o):
7052  return _object_cast_to_NonHydrogenMol2Selector(o)
7053 
7054 
7055  def __init__(self):
7056  """__init__(IMP::atom::NonHydrogenMol2Selector self) -> NonHydrogenMol2Selector"""
7057  this = _IMP_atom.new_NonHydrogenMol2Selector()
7058  try:
7059  self.this.append(this)
7060  except __builtin__.Exception:
7061  self.this = this
7062  __swig_destroy__ = _IMP_atom.delete_NonHydrogenMol2Selector
7063  __del__ = lambda self: None
7064 NonHydrogenMol2Selector_swigregister = _IMP_atom.NonHydrogenMol2Selector_swigregister
7065 NonHydrogenMol2Selector_swigregister(NonHydrogenMol2Selector)
7066 
7067 
7068 def read_mol2(mol2_file, model, mol2sel=None):
7069  """
7070  read_mol2(TextInput mol2_file, Model model, Mol2Selector mol2sel=None) -> Hierarchy
7071  read_mol2(TextInput mol2_file, Model model) -> Hierarchy
7072  """
7073  return _IMP_atom.read_mol2(mol2_file, model, mol2sel)
7074 
7075 def write_mol2(rhd, file_name):
7076  """write_mol2(Hierarchy rhd, TextOutput file_name)"""
7077  return _IMP_atom.write_mol2(rhd, file_name)
7078 class SecondaryStructureResidue(IMP.Decorator):
7079  """Proxy of C++ IMP::atom::SecondaryStructureResidue class."""
7080 
7081  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7082 
7083  def __init__(self, *args):
7084  """
7085  __init__(IMP::atom::SecondaryStructureResidue self) -> SecondaryStructureResidue
7086  __init__(IMP::atom::SecondaryStructureResidue self, Model m, ParticleIndex id) -> SecondaryStructureResidue
7087  __init__(IMP::atom::SecondaryStructureResidue self, _ParticleAdaptor d) -> SecondaryStructureResidue
7088  """
7089  this = _IMP_atom.new_SecondaryStructureResidue(*args)
7090  try:
7091  self.this.append(this)
7092  except __builtin__.Exception:
7093  self.this = this
7094 
7095  def show(self, *args):
7096  """
7097  show(SecondaryStructureResidue self, _ostream out)
7098  show(SecondaryStructureResidue self)
7099  """
7100  return _IMP_atom.SecondaryStructureResidue_show(self, *args)
7101 
7102 
7103  def setup_particle(*args):
7104  """
7105  setup_particle(Model m, ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7106  setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7107  setup_particle(Particle res_p) -> SecondaryStructureResidue
7108  """
7109  return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
7110 
7111  setup_particle = staticmethod(setup_particle)
7112 
7113  def get_is_setup(*args):
7114  """
7115  get_is_setup(_ParticleAdaptor p) -> bool
7116  get_is_setup(Model m, ParticleIndex pi) -> bool
7117  """
7118  return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
7119 
7120  get_is_setup = staticmethod(get_is_setup)
7121 
7122  def get_particle(self):
7123  """get_particle(SecondaryStructureResidue self) -> Particle"""
7124  return _IMP_atom.SecondaryStructureResidue_get_particle(self)
7125 
7126 
7127  def get_all_probabilities(self):
7128  """get_all_probabilities(SecondaryStructureResidue self) -> IMP::Floats"""
7129  return _IMP_atom.SecondaryStructureResidue_get_all_probabilities(self)
7130 
7131 
7132  def get_prob_helix(self):
7133  """get_prob_helix(SecondaryStructureResidue self) -> IMP::Float"""
7134  return _IMP_atom.SecondaryStructureResidue_get_prob_helix(self)
7135 
7136 
7137  def set_prob_helix(self, t):
7138  """set_prob_helix(SecondaryStructureResidue self, IMP::Float t)"""
7139  return _IMP_atom.SecondaryStructureResidue_set_prob_helix(self, t)
7140 
7141 
7142  def get_prob_strand(self):
7143  """get_prob_strand(SecondaryStructureResidue self) -> IMP::Float"""
7144  return _IMP_atom.SecondaryStructureResidue_get_prob_strand(self)
7145 
7146 
7147  def set_prob_strand(self, t):
7148  """set_prob_strand(SecondaryStructureResidue self, IMP::Float t)"""
7149  return _IMP_atom.SecondaryStructureResidue_set_prob_strand(self, t)
7150 
7151 
7152  def get_prob_coil(self):
7153  """get_prob_coil(SecondaryStructureResidue self) -> IMP::Float"""
7154  return _IMP_atom.SecondaryStructureResidue_get_prob_coil(self)
7155 
7156 
7157  def set_prob_coil(self, t):
7158  """set_prob_coil(SecondaryStructureResidue self, IMP::Float t)"""
7159  return _IMP_atom.SecondaryStructureResidue_set_prob_coil(self, t)
7160 
7161 
7162  def get_prob_helix_key():
7163  """get_prob_helix_key() -> FloatKey"""
7164  return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
7165 
7166  get_prob_helix_key = staticmethod(get_prob_helix_key)
7167 
7168  def get_prob_strand_key():
7169  """get_prob_strand_key() -> FloatKey"""
7170  return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
7171 
7172  get_prob_strand_key = staticmethod(get_prob_strand_key)
7173 
7174  def get_prob_coil_key():
7175  """get_prob_coil_key() -> FloatKey"""
7176  return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
7177 
7178  get_prob_coil_key = staticmethod(get_prob_coil_key)
7179 
7180  def add_attribute(self, *args):
7181  """
7182  add_attribute(SecondaryStructureResidue self, FloatKey k, IMP::Float v, bool opt)
7183  add_attribute(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
7184  add_attribute(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
7185  add_attribute(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
7186  add_attribute(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
7187  add_attribute(SecondaryStructureResidue self, ObjectKey a0, Object a1)
7188  """
7189  return _IMP_atom.SecondaryStructureResidue_add_attribute(self, *args)
7190 
7191 
7192  def get_value(self, *args):
7193  """
7194  get_value(SecondaryStructureResidue self, FloatKey a0) -> IMP::Float
7195  get_value(SecondaryStructureResidue self, IntKey a0) -> IMP::Int
7196  get_value(SecondaryStructureResidue self, StringKey a0) -> IMP::String
7197  get_value(SecondaryStructureResidue self, ParticleIndexKey a0) -> Particle
7198  get_value(SecondaryStructureResidue self, ObjectKey a0) -> Object
7199  """
7200  return _IMP_atom.SecondaryStructureResidue_get_value(self, *args)
7201 
7202 
7203  def set_value(self, *args):
7204  """
7205  set_value(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
7206  set_value(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
7207  set_value(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
7208  set_value(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
7209  set_value(SecondaryStructureResidue self, ObjectKey a0, Object a1)
7210  """
7211  return _IMP_atom.SecondaryStructureResidue_set_value(self, *args)
7212 
7213 
7214  def remove_attribute(self, *args):
7215  """
7216  remove_attribute(SecondaryStructureResidue self, FloatKey a0)
7217  remove_attribute(SecondaryStructureResidue self, IntKey a0)
7218  remove_attribute(SecondaryStructureResidue self, StringKey a0)
7219  remove_attribute(SecondaryStructureResidue self, ParticleIndexKey a0)
7220  remove_attribute(SecondaryStructureResidue self, ObjectKey a0)
7221  """
7222  return _IMP_atom.SecondaryStructureResidue_remove_attribute(self, *args)
7223 
7224 
7225  def has_attribute(self, *args):
7226  """
7227  has_attribute(SecondaryStructureResidue self, FloatKey a0) -> bool
7228  has_attribute(SecondaryStructureResidue self, IntKey a0) -> bool
7229  has_attribute(SecondaryStructureResidue self, StringKey a0) -> bool
7230  has_attribute(SecondaryStructureResidue self, ParticleIndexKey a0) -> bool
7231  has_attribute(SecondaryStructureResidue self, ObjectKey a0) -> bool
7232  """
7233  return _IMP_atom.SecondaryStructureResidue_has_attribute(self, *args)
7234 
7235 
7236  def get_derivative(self, a0):
7237  """get_derivative(SecondaryStructureResidue self, FloatKey a0) -> double"""
7238  return _IMP_atom.SecondaryStructureResidue_get_derivative(self, a0)
7239 
7240 
7241  def get_name(self):
7242  """get_name(SecondaryStructureResidue self) -> std::string"""
7243  return _IMP_atom.SecondaryStructureResidue_get_name(self)
7244 
7245 
7246  def clear_caches(self):
7247  """clear_caches(SecondaryStructureResidue self)"""
7248  return _IMP_atom.SecondaryStructureResidue_clear_caches(self)
7249 
7250 
7251  def set_name(self, a0):
7252  """set_name(SecondaryStructureResidue self, std::string a0)"""
7253  return _IMP_atom.SecondaryStructureResidue_set_name(self, a0)
7254 
7255 
7256  def set_check_level(self, a0):
7257  """set_check_level(SecondaryStructureResidue self, IMP::CheckLevel a0)"""
7258  return _IMP_atom.SecondaryStructureResidue_set_check_level(self, a0)
7259 
7260 
7261  def add_to_derivative(self, a0, a1, a2):
7262  """add_to_derivative(SecondaryStructureResidue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7263  return _IMP_atom.SecondaryStructureResidue_add_to_derivative(self, a0, a1, a2)
7264 
7265 
7266  def set_is_optimized(self, a0, a1):
7267  """set_is_optimized(SecondaryStructureResidue self, FloatKey a0, bool a1)"""
7268  return _IMP_atom.SecondaryStructureResidue_set_is_optimized(self, a0, a1)
7269 
7270 
7271  def get_is_optimized(self, a0):
7272  """get_is_optimized(SecondaryStructureResidue self, FloatKey a0) -> bool"""
7273  return _IMP_atom.SecondaryStructureResidue_get_is_optimized(self, a0)
7274 
7275 
7276  def get_check_level(self):
7277  """get_check_level(SecondaryStructureResidue self) -> IMP::CheckLevel"""
7278  return _IMP_atom.SecondaryStructureResidue_get_check_level(self)
7279 
7280 
7281  def __eq__(self, *args):
7282  """
7283  __eq__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7284  __eq__(SecondaryStructureResidue self, Particle d) -> bool
7285  """
7286  return _IMP_atom.SecondaryStructureResidue___eq__(self, *args)
7287 
7288 
7289  def __ne__(self, *args):
7290  """
7291  __ne__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7292  __ne__(SecondaryStructureResidue self, Particle d) -> bool
7293  """
7294  return _IMP_atom.SecondaryStructureResidue___ne__(self, *args)
7295 
7296 
7297  def __le__(self, *args):
7298  """
7299  __le__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7300  __le__(SecondaryStructureResidue self, Particle d) -> bool
7301  """
7302  return _IMP_atom.SecondaryStructureResidue___le__(self, *args)
7303 
7304 
7305  def __lt__(self, *args):
7306  """
7307  __lt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7308  __lt__(SecondaryStructureResidue self, Particle d) -> bool
7309  """
7310  return _IMP_atom.SecondaryStructureResidue___lt__(self, *args)
7311 
7312 
7313  def __ge__(self, *args):
7314  """
7315  __ge__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7316  __ge__(SecondaryStructureResidue self, Particle d) -> bool
7317  """
7318  return _IMP_atom.SecondaryStructureResidue___ge__(self, *args)
7319 
7320 
7321  def __gt__(self, *args):
7322  """
7323  __gt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7324  __gt__(SecondaryStructureResidue self, Particle d) -> bool
7325  """
7326  return _IMP_atom.SecondaryStructureResidue___gt__(self, *args)
7327 
7328 
7329  def __hash__(self):
7330  """__hash__(SecondaryStructureResidue self) -> std::size_t"""
7331  return _IMP_atom.SecondaryStructureResidue___hash__(self)
7332 
7333 
7334  def __str__(self):
7335  """__str__(SecondaryStructureResidue self) -> std::string"""
7336  return _IMP_atom.SecondaryStructureResidue___str__(self)
7337 
7338 
7339  def __repr__(self):
7340  """__repr__(SecondaryStructureResidue self) -> std::string"""
7341  return _IMP_atom.SecondaryStructureResidue___repr__(self)
7342 
7343  __swig_destroy__ = _IMP_atom.delete_SecondaryStructureResidue
7344  __del__ = lambda self: None
7345 SecondaryStructureResidue_swigregister = _IMP_atom.SecondaryStructureResidue_swigregister
7346 SecondaryStructureResidue_swigregister(SecondaryStructureResidue)
7347 
7348 def SecondaryStructureResidue_setup_particle(*args):
7349  """
7350  setup_particle(Model m, ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7351  setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7352  SecondaryStructureResidue_setup_particle(Particle res_p) -> SecondaryStructureResidue
7353  """
7354  return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
7355 
7356 def SecondaryStructureResidue_get_is_setup(*args):
7357  """
7358  get_is_setup(_ParticleAdaptor p) -> bool
7359  SecondaryStructureResidue_get_is_setup(Model m, ParticleIndex pi) -> bool
7360  """
7361  return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
7362 
7363 def SecondaryStructureResidue_get_prob_helix_key():
7364  """SecondaryStructureResidue_get_prob_helix_key() -> FloatKey"""
7365  return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
7366 
7367 def SecondaryStructureResidue_get_prob_strand_key():
7368  """SecondaryStructureResidue_get_prob_strand_key() -> FloatKey"""
7369  return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
7370 
7371 def SecondaryStructureResidue_get_prob_coil_key():
7372  """SecondaryStructureResidue_get_prob_coil_key() -> FloatKey"""
7373  return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
7374 
7375 
7376 def setup_coarse_secondary_structure_residue(ssr_ps, mdl, winner_takes_all_per_res=False):
7377  """
7378  setup_coarse_secondary_structure_residue(IMP::Particles const & ssr_ps, Model mdl, bool winner_takes_all_per_res=False) -> SecondaryStructureResidue
7379  setup_coarse_secondary_structure_residue(IMP::Particles const & ssr_ps, Model mdl) -> SecondaryStructureResidue
7380  """
7381  return _IMP_atom.setup_coarse_secondary_structure_residue(ssr_ps, mdl, winner_takes_all_per_res)
7382 
7383 def setup_coarse_secondary_structure_residues(ssr_ps, mdl, coarse_factor, start_res_num, winner_takes_all_per_res=False):
7384  """
7385  setup_coarse_secondary_structure_residues(IMP::Particles const & ssr_ps, Model mdl, int coarse_factor, int start_res_num, bool winner_takes_all_per_res=False) -> IMP::atom::SecondaryStructureResidues
7386  setup_coarse_secondary_structure_residues(IMP::Particles const & ssr_ps, Model mdl, int coarse_factor, int start_res_num) -> IMP::atom::SecondaryStructureResidues
7387  """
7388  return _IMP_atom.setup_coarse_secondary_structure_residues(ssr_ps, mdl, coarse_factor, start_res_num, winner_takes_all_per_res)
7389 
7390 def get_secondary_structure_match_score(ssr1, ssr2):
7391  """get_secondary_structure_match_score(SecondaryStructureResidue ssr1, SecondaryStructureResidue ssr2) -> IMP::Float"""
7392  return _IMP_atom.get_secondary_structure_match_score(ssr1, ssr2)
7393 
7394 def read_psipred(*args):
7395  """
7396  read_psipred(TextInput inf, Model mdl) -> IMP::atom::SecondaryStructureResidues
7397  read_psipred(TextInput inf, IMP::Particles ps) -> IMP::atom::SecondaryStructureResidues
7398  """
7399  return _IMP_atom.read_psipred(*args)
7400 class _ADopeBase(IMP.PairScore):
7401  """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> class."""
7402 
7403  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7404  __repr__ = _swig_repr
7405 
7406  def __init__(self, *args):
7407  """
7408  __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0, std::string name) -> _ADopeBase
7409  __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0) -> _ADopeBase
7410  """
7411  this = _IMP_atom.new__ADopeBase(*args)
7412  try:
7413  self.this.append(this)
7414  except __builtin__.Exception:
7415  self.this = this
7416 
7417  def do_get_inputs(self, m, pis):
7418  """do_get_inputs(_ADopeBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7419  return _IMP_atom._ADopeBase_do_get_inputs(self, m, pis)
7420 
7421 
7422  def get_score_functor(self):
7423  """get_score_functor(_ADopeBase self) -> Dope"""
7424  return _IMP_atom._ADopeBase_get_score_functor(self)
7425 
7426 
7427  def get_version_info(self):
7428  """get_version_info(_ADopeBase self) -> VersionInfo"""
7429  return _IMP_atom._ADopeBase_get_version_info(self)
7430 
7431 _ADopeBase_swigregister = _IMP_atom._ADopeBase_swigregister
7432 _ADopeBase_swigregister(_ADopeBase)
7433 
7434 class _BDopeBase(IMP.PairScore):
7435  """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::DopeType,false,true,false)>)> class."""
7436 
7437  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7438  __repr__ = _swig_repr
7439 
7440  def __init__(self, *args):
7441  """
7442  __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::DopeType,false,true,false)>)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::Statistical< IMP::atom::DopeType,false,true,false > >::DistanceScore const & t0, std::string name) -> _BDopeBase
7443  __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::DopeType,false,true,false)>)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::Statistical< IMP::atom::DopeType,false,true,false > >::DistanceScore const & t0) -> _BDopeBase
7444  """
7445  this = _IMP_atom.new__BDopeBase(*args)
7446  try:
7447  self.this.append(this)
7448  except __builtin__.Exception:
7449  self.this = this
7450 
7451  def do_get_inputs(self, m, pis):
7452  """do_get_inputs(_BDopeBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7453  return _IMP_atom._BDopeBase_do_get_inputs(self, m, pis)
7454 
7455 
7456  def get_score_functor(self):
7457  """get_score_functor(_BDopeBase self) -> _DopeBase"""
7458  return _IMP_atom._BDopeBase_get_score_functor(self)
7459 
7460 
7461  def get_version_info(self):
7462  """get_version_info(_BDopeBase self) -> VersionInfo"""
7463  return _IMP_atom._BDopeBase_get_version_info(self)
7464 
7465 _BDopeBase_swigregister = _IMP_atom._BDopeBase_swigregister
7466 _BDopeBase_swigregister(_BDopeBase)
7467 
7468 class _OrientedSoapBase(IMP.PairScore):
7469  """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> class."""
7470 
7471  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7472  __repr__ = _swig_repr
7473 
7474  def __init__(self, *args):
7475  """
7476  __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::OrientedSoap >::DistanceScore const & t0, std::string name) -> _OrientedSoapBase
7477  __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::OrientedSoap >::DistanceScore const & t0) -> _OrientedSoapBase
7478  """
7479  this = _IMP_atom.new__OrientedSoapBase(*args)
7480  try:
7481  self.this.append(this)
7482  except __builtin__.Exception:
7483  self.this = this
7484 
7485  def do_get_inputs(self, m, pis):
7486  """do_get_inputs(_OrientedSoapBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7487  return _IMP_atom._OrientedSoapBase_do_get_inputs(self, m, pis)
7488 
7489 
7490  def get_score_functor(self):
7491  """get_score_functor(_OrientedSoapBase self) -> IMP::score_functor::OrientedSoap &"""
7492  return _IMP_atom._OrientedSoapBase_get_score_functor(self)
7493 
7494 
7495  def get_version_info(self):
7496  """get_version_info(_OrientedSoapBase self) -> VersionInfo"""
7497  return _IMP_atom._OrientedSoapBase_get_version_info(self)
7498 
7499 _OrientedSoapBase_swigregister = _IMP_atom._OrientedSoapBase_swigregister
7500 _OrientedSoapBase_swigregister(_OrientedSoapBase)
7501 
7502 class _SPSFTB(IMP.PairScore):
7503  """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::ProteinLigandType,true,false)>)> class."""
7504 
7505  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7506  __repr__ = _swig_repr
7507 
7508  def __init__(self, *args):
7509  """
7510  __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::ProteinLigandType,true,false)>)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::Statistical< IMP::atom::ProteinLigandType,true,false > >::DistanceScore const & t0, std::string name) -> _SPSFTB
7511  __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::ProteinLigandType,true,false)>)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::Statistical< IMP::atom::ProteinLigandType,true,false > >::DistanceScore const & t0) -> _SPSFTB
7512  """
7513  this = _IMP_atom.new__SPSFTB(*args)
7514  try:
7515  self.this.append(this)
7516  except __builtin__.Exception:
7517  self.this = this
7518 
7519  def do_get_inputs(self, m, pis):
7520  """do_get_inputs(_SPSFTB self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7521  return _IMP_atom._SPSFTB_do_get_inputs(self, m, pis)
7522 
7523 
7524  def get_score_functor(self):
7525  """get_score_functor(_SPSFTB self) -> IMP::score_functor::Statistical< IMP::atom::ProteinLigandType,true,false,false > &"""
7526  return _IMP_atom._SPSFTB_get_score_functor(self)
7527 
7528 
7529  def get_version_info(self):
7530  """get_version_info(_SPSFTB self) -> VersionInfo"""
7531  return _IMP_atom._SPSFTB_get_version_info(self)
7532 
7533 _SPSFTB_swigregister = _IMP_atom._SPSFTB_swigregister
7534 _SPSFTB_swigregister(_SPSFTB)
7535 
7536 class _SPSTF(_SPSFTB):
7537  """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> class."""
7538 
7539  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7540  __repr__ = _swig_repr
7541 
7542  def __init__(self, *args):
7543  """
7544  __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file) -> _SPSTF
7545  __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSTF
7546  """
7547  this = _IMP_atom.new__SPSTF(*args)
7548  try:
7549  self.this.append(this)
7550  except __builtin__.Exception:
7551  self.this = this
7552  __swig_destroy__ = _IMP_atom.delete__SPSTF
7553  __del__ = lambda self: None
7554 _SPSTF_swigregister = _IMP_atom._SPSTF_swigregister
7555 _SPSTF_swigregister(_SPSTF)
7556 
7557 class _SPSFT(_BDopeBase):
7558  """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> class."""
7559 
7560  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7561  __repr__ = _swig_repr
7562 
7563  def __init__(self, *args):
7564  """
7565  __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file) -> _SPSFT
7566  __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSFT
7567  """
7568  this = _IMP_atom.new__SPSFT(*args)
7569  try:
7570  self.this.append(this)
7571  except __builtin__.Exception:
7572  self.this = this
7573  __swig_destroy__ = _IMP_atom.delete__SPSFT
7574  __del__ = lambda self: None
7575 _SPSFT_swigregister = _IMP_atom._SPSFT_swigregister
7576 _SPSFT_swigregister(_SPSFT)
7577 
7578 class ProteinLigandAtomPairScore(_SPSTF):
7579  """Proxy of C++ IMP::atom::ProteinLigandAtomPairScore class."""
7580 
7581  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7582 
7583  def __init__(self, *args):
7584  """
7585  __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold) -> ProteinLigandAtomPairScore
7586  __init__(IMP::atom::ProteinLigandAtomPairScore self) -> ProteinLigandAtomPairScore
7587  __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold, TextInput data_file) -> ProteinLigandAtomPairScore
7588  """
7589  this = _IMP_atom.new_ProteinLigandAtomPairScore(*args)
7590  try:
7591  self.this.append(this)
7592  except __builtin__.Exception:
7593  self.this = this
7594 
7595  def get_maximum_distance(self):
7596  """get_maximum_distance(ProteinLigandAtomPairScore self) -> double"""
7597  return _IMP_atom.ProteinLigandAtomPairScore_get_maximum_distance(self)
7598 
7599 
7600  def __str__(self):
7601  """__str__(ProteinLigandAtomPairScore self) -> std::string"""
7602  return _IMP_atom.ProteinLigandAtomPairScore___str__(self)
7603 
7604 
7605  def __repr__(self):
7606  """__repr__(ProteinLigandAtomPairScore self) -> std::string"""
7607  return _IMP_atom.ProteinLigandAtomPairScore___repr__(self)
7608 
7609 
7610  @staticmethod
7611  def get_from(o):
7612  return _object_cast_to_ProteinLigandAtomPairScore(o)
7613 
7614  __swig_destroy__ = _IMP_atom.delete_ProteinLigandAtomPairScore
7615  __del__ = lambda self: None
7616 ProteinLigandAtomPairScore_swigregister = _IMP_atom.ProteinLigandAtomPairScore_swigregister
7617 ProteinLigandAtomPairScore_swigregister(ProteinLigandAtomPairScore)
7618 
7619 class ProteinLigandRestraint(IMP.container.PairsRestraint):
7620  """Proxy of C++ IMP::atom::ProteinLigandRestraint class."""
7621 
7622  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7623 
7624  def __init__(self, *args):
7625  """
7626  __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold) -> ProteinLigandRestraint
7627  __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand) -> ProteinLigandRestraint
7628  __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold, TextInput data_file) -> ProteinLigandRestraint
7629  """
7630  this = _IMP_atom.new_ProteinLigandRestraint(*args)
7631  try:
7632  self.this.append(this)
7633  except __builtin__.Exception:
7634  self.this = this
7635 
7636  def __str__(self):
7637  """__str__(ProteinLigandRestraint self) -> std::string"""
7638  return _IMP_atom.ProteinLigandRestraint___str__(self)
7639 
7640 
7641  def __repr__(self):
7642  """__repr__(ProteinLigandRestraint self) -> std::string"""
7643  return _IMP_atom.ProteinLigandRestraint___repr__(self)
7644 
7645 
7646  @staticmethod
7647  def get_from(o):
7648  return _object_cast_to_ProteinLigandRestraint(o)
7649 
7650  __swig_destroy__ = _IMP_atom.delete_ProteinLigandRestraint
7651  __del__ = lambda self: None
7652 ProteinLigandRestraint_swigregister = _IMP_atom.ProteinLigandRestraint_swigregister
7653 ProteinLigandRestraint_swigregister(ProteinLigandRestraint)
7654 
7655 
7657  """add_protein_ligand_score_data(Hierarchy h)"""
7658  return _IMP_atom.add_protein_ligand_score_data(h)
7659 class AtomType(IMP._Value):
7660  """Proxy of C++ IMP::Key<(8974343)> class."""
7661 
7662  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7663 
7664  def __init__(self, *args):
7665  """
7666  __init__(IMP::Key<(8974343)> self) -> AtomType
7667  __init__(IMP::Key<(8974343)> self, std::string const & c, bool is_implicit_add_permitted=True) -> AtomType
7668  __init__(IMP::Key<(8974343)> self, std::string const & c) -> AtomType
7669  __init__(IMP::Key<(8974343)> self, unsigned int i) -> AtomType
7670  """
7671  this = _IMP_atom.new_AtomType(*args)
7672  try:
7673  self.this.append(this)
7674  except __builtin__.Exception:
7675  self.this = this
7676 
7677  def add_key(sc):
7678  """add_key(std::string sc) -> unsigned int"""
7679  return _IMP_atom.AtomType_add_key(sc)
7680 
7681  add_key = staticmethod(add_key)
7682 
7683  def get_key_exists(sc):
7684  """get_key_exists(std::string sc) -> bool"""
7685  return _IMP_atom.AtomType_get_key_exists(sc)
7686 
7687  get_key_exists = staticmethod(get_key_exists)
7688 
7689  def get_string(self):
7690  """get_string(AtomType self) -> std::string const"""
7691  return _IMP_atom.AtomType_get_string(self)
7692 
7693 
7694  def __cmp__(self, o):
7695  """__cmp__(AtomType self, AtomType o) -> int"""
7696  return _IMP_atom.AtomType___cmp__(self, o)
7697 
7698 
7699  def __eq__(self, o):
7700  """__eq__(AtomType self, AtomType o) -> bool"""
7701  return _IMP_atom.AtomType___eq__(self, o)
7702 
7703 
7704  def __ne__(self, o):
7705  """__ne__(AtomType self, AtomType o) -> bool"""
7706  return _IMP_atom.AtomType___ne__(self, o)
7707 
7708 
7709  def __lt__(self, o):
7710  """__lt__(AtomType self, AtomType o) -> bool"""
7711  return _IMP_atom.AtomType___lt__(self, o)
7712 
7713 
7714  def __gt__(self, o):
7715  """__gt__(AtomType self, AtomType o) -> bool"""
7716  return _IMP_atom.AtomType___gt__(self, o)
7717 
7718 
7719  def __ge__(self, o):
7720  """__ge__(AtomType self, AtomType o) -> bool"""
7721  return _IMP_atom.AtomType___ge__(self, o)
7722 
7723 
7724  def __le__(self, o):
7725  """__le__(AtomType self, AtomType o) -> bool"""
7726  return _IMP_atom.AtomType___le__(self, o)
7727 
7728 
7729  def __hash__(self):
7730  """__hash__(AtomType self) -> std::size_t"""
7731  return _IMP_atom.AtomType___hash__(self)
7732 
7733 
7734  def show(self, *args):
7735  """
7736  show(AtomType self, _ostream out)
7737  show(AtomType self)
7738  """
7739  return _IMP_atom.AtomType_show(self, *args)
7740 
7741 
7742  def add_alias(old_key, new_name):
7743  """add_alias(AtomType old_key, std::string new_name) -> AtomType"""
7744  return _IMP_atom.AtomType_add_alias(old_key, new_name)
7745 
7746  add_alias = staticmethod(add_alias)
7747 
7748  def get_number_of_keys():
7749  """get_number_of_keys() -> unsigned int"""
7750  return _IMP_atom.AtomType_get_number_of_keys()
7751 
7752  get_number_of_keys = staticmethod(get_number_of_keys)
7753 
7754  def get_index(self):
7755  """get_index(AtomType self) -> unsigned int"""
7756  return _IMP_atom.AtomType_get_index(self)
7757 
7758 
7759  def show_all(out):
7760  """show_all(_ostream out)"""
7761  return _IMP_atom.AtomType_show_all(out)
7762 
7763  show_all = staticmethod(show_all)
7764 
7765  def get_all_strings():
7766  """get_all_strings() -> IMP::Vector< std::string >"""
7767  return _IMP_atom.AtomType_get_all_strings()
7768 
7769  get_all_strings = staticmethod(get_all_strings)
7770 
7771  def get_number_unique():
7772  """get_number_unique() -> unsigned int"""
7773  return _IMP_atom.AtomType_get_number_unique()
7774 
7775  get_number_unique = staticmethod(get_number_unique)
7776 
7777  def __str__(self):
7778  """__str__(AtomType self) -> std::string"""
7779  return _IMP_atom.AtomType___str__(self)
7780 
7781 
7782  def __repr__(self):
7783  """__repr__(AtomType self) -> std::string"""
7784  return _IMP_atom.AtomType___repr__(self)
7785 
7786  __swig_destroy__ = _IMP_atom.delete_AtomType
7787  __del__ = lambda self: None
7788 AtomType_swigregister = _IMP_atom.AtomType_swigregister
7789 AtomType_swigregister(AtomType)
7790 
7791 def AtomType_add_key(sc):
7792  """AtomType_add_key(std::string sc) -> unsigned int"""
7793  return _IMP_atom.AtomType_add_key(sc)
7794 
7795 def AtomType_get_key_exists(sc):
7796  """AtomType_get_key_exists(std::string sc) -> bool"""
7797  return _IMP_atom.AtomType_get_key_exists(sc)
7798 
7799 def AtomType_add_alias(old_key, new_name):
7800  """AtomType_add_alias(AtomType old_key, std::string new_name) -> AtomType"""
7801  return _IMP_atom.AtomType_add_alias(old_key, new_name)
7802 
7803 def AtomType_get_number_of_keys():
7804  """AtomType_get_number_of_keys() -> unsigned int"""
7805  return _IMP_atom.AtomType_get_number_of_keys()
7806 
7807 def AtomType_show_all(out):
7808  """AtomType_show_all(_ostream out)"""
7809  return _IMP_atom.AtomType_show_all(out)
7810 
7811 def AtomType_get_all_strings():
7812  """AtomType_get_all_strings() -> IMP::Vector< std::string >"""
7813  return _IMP_atom.AtomType_get_all_strings()
7814 
7815 def AtomType_get_number_unique():
7816  """AtomType_get_number_unique() -> unsigned int"""
7817  return _IMP_atom.AtomType_get_number_unique()
7818 
7819 class ResidueType(IMP._Value):
7820  """Proxy of C++ IMP::Key<(90784334)> class."""
7821 
7822  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7823 
7824  def __init__(self, *args):
7825  """
7826  __init__(IMP::Key<(90784334)> self) -> ResidueType
7827  __init__(IMP::Key<(90784334)> self, std::string const & c, bool is_implicit_add_permitted=True) -> ResidueType
7828  __init__(IMP::Key<(90784334)> self, std::string const & c) -> ResidueType
7829  __init__(IMP::Key<(90784334)> self, unsigned int i) -> ResidueType
7830  """
7831  this = _IMP_atom.new_ResidueType(*args)
7832  try:
7833  self.this.append(this)
7834  except __builtin__.Exception:
7835  self.this = this
7836 
7837  def add_key(sc):
7838  """add_key(std::string sc) -> unsigned int"""
7839  return _IMP_atom.ResidueType_add_key(sc)
7840 
7841  add_key = staticmethod(add_key)
7842 
7843  def get_key_exists(sc):
7844  """get_key_exists(std::string sc) -> bool"""
7845  return _IMP_atom.ResidueType_get_key_exists(sc)
7846 
7847  get_key_exists = staticmethod(get_key_exists)
7848 
7849  def get_string(self):
7850  """get_string(ResidueType self) -> std::string const"""
7851  return _IMP_atom.ResidueType_get_string(self)
7852 
7853 
7854  def __cmp__(self, o):
7855  """__cmp__(ResidueType self, ResidueType o) -> int"""
7856  return _IMP_atom.ResidueType___cmp__(self, o)
7857 
7858 
7859  def __eq__(self, o):
7860  """__eq__(ResidueType self, ResidueType o) -> bool"""
7861  return _IMP_atom.ResidueType___eq__(self, o)
7862 
7863 
7864  def __ne__(self, o):
7865  """__ne__(ResidueType self, ResidueType o) -> bool"""
7866  return _IMP_atom.ResidueType___ne__(self, o)
7867 
7868 
7869  def __lt__(self, o):
7870  """__lt__(ResidueType self, ResidueType o) -> bool"""
7871  return _IMP_atom.ResidueType___lt__(self, o)
7872 
7873 
7874  def __gt__(self, o):
7875  """__gt__(ResidueType self, ResidueType o) -> bool"""
7876  return _IMP_atom.ResidueType___gt__(self, o)
7877 
7878 
7879  def __ge__(self, o):
7880  """__ge__(ResidueType self, ResidueType o) -> bool"""
7881  return _IMP_atom.ResidueType___ge__(self, o)
7882 
7883 
7884  def __le__(self, o):
7885  """__le__(ResidueType self, ResidueType o) -> bool"""
7886  return _IMP_atom.ResidueType___le__(self, o)
7887 
7888 
7889  def __hash__(self):
7890  """__hash__(ResidueType self) -> std::size_t"""
7891  return _IMP_atom.ResidueType___hash__(self)
7892 
7893 
7894  def show(self, *args):
7895  """
7896  show(ResidueType self, _ostream out)
7897  show(ResidueType self)
7898  """
7899  return _IMP_atom.ResidueType_show(self, *args)
7900 
7901 
7902  def add_alias(old_key, new_name):
7903  """add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
7904  return _IMP_atom.ResidueType_add_alias(old_key, new_name)
7905 
7906  add_alias = staticmethod(add_alias)
7907 
7908  def get_number_of_keys():
7909  """get_number_of_keys() -> unsigned int"""
7910  return _IMP_atom.ResidueType_get_number_of_keys()
7911 
7912  get_number_of_keys = staticmethod(get_number_of_keys)
7913 
7914  def get_index(self):
7915  """get_index(ResidueType self) -> unsigned int"""
7916  return _IMP_atom.ResidueType_get_index(self)
7917 
7918 
7919  def show_all(out):
7920  """show_all(_ostream out)"""
7921  return _IMP_atom.ResidueType_show_all(out)
7922 
7923  show_all = staticmethod(show_all)
7924 
7925  def get_all_strings():
7926  """get_all_strings() -> IMP::Vector< std::string >"""
7927  return _IMP_atom.ResidueType_get_all_strings()
7928 
7929  get_all_strings = staticmethod(get_all_strings)
7930 
7931  def get_number_unique():
7932  """get_number_unique() -> unsigned int"""
7933  return _IMP_atom.ResidueType_get_number_unique()
7934 
7935  get_number_unique = staticmethod(get_number_unique)
7936 
7937  def __str__(self):
7938  """__str__(ResidueType self) -> std::string"""
7939  return _IMP_atom.ResidueType___str__(self)
7940 
7941 
7942  def __repr__(self):
7943  """__repr__(ResidueType self) -> std::string"""
7944  return _IMP_atom.ResidueType___repr__(self)
7945 
7946  __swig_destroy__ = _IMP_atom.delete_ResidueType
7947  __del__ = lambda self: None
7948 ResidueType_swigregister = _IMP_atom.ResidueType_swigregister
7949 ResidueType_swigregister(ResidueType)
7950 
7951 def ResidueType_add_key(sc):
7952  """ResidueType_add_key(std::string sc) -> unsigned int"""
7953  return _IMP_atom.ResidueType_add_key(sc)
7954 
7955 def ResidueType_get_key_exists(sc):
7956  """ResidueType_get_key_exists(std::string sc) -> bool"""
7957  return _IMP_atom.ResidueType_get_key_exists(sc)
7958 
7959 def ResidueType_add_alias(old_key, new_name):
7960  """ResidueType_add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
7961  return _IMP_atom.ResidueType_add_alias(old_key, new_name)
7962 
7963 def ResidueType_get_number_of_keys():
7964  """ResidueType_get_number_of_keys() -> unsigned int"""
7965  return _IMP_atom.ResidueType_get_number_of_keys()
7966 
7967 def ResidueType_show_all(out):
7968  """ResidueType_show_all(_ostream out)"""
7969  return _IMP_atom.ResidueType_show_all(out)
7970 
7971 def ResidueType_get_all_strings():
7972  """ResidueType_get_all_strings() -> IMP::Vector< std::string >"""
7973  return _IMP_atom.ResidueType_get_all_strings()
7974 
7975 def ResidueType_get_number_unique():
7976  """ResidueType_get_number_unique() -> unsigned int"""
7977  return _IMP_atom.ResidueType_get_number_unique()
7978 
7979 class ChainType(IMP._Value):
7980  """Proxy of C++ IMP::Key<(90784336)> class."""
7981 
7982  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7983 
7984  def __init__(self, *args):
7985  """
7986  __init__(IMP::Key<(90784336)> self) -> ChainType
7987  __init__(IMP::Key<(90784336)> self, std::string const & c, bool is_implicit_add_permitted=True) -> ChainType
7988  __init__(IMP::Key<(90784336)> self, std::string const & c) -> ChainType
7989  __init__(IMP::Key<(90784336)> self, unsigned int i) -> ChainType
7990  """
7991  this = _IMP_atom.new_ChainType(*args)
7992  try:
7993  self.this.append(this)
7994  except __builtin__.Exception:
7995  self.this = this
7996 
7997  def add_key(sc):
7998  """add_key(std::string sc) -> unsigned int"""
7999  return _IMP_atom.ChainType_add_key(sc)
8000 
8001  add_key = staticmethod(add_key)
8002 
8003  def get_key_exists(sc):
8004  """get_key_exists(std::string sc) -> bool"""
8005  return _IMP_atom.ChainType_get_key_exists(sc)
8006 
8007  get_key_exists = staticmethod(get_key_exists)
8008 
8009  def get_string(self):
8010  """get_string(ChainType self) -> std::string const"""
8011  return _IMP_atom.ChainType_get_string(self)
8012 
8013 
8014  def __cmp__(self, o):
8015  """__cmp__(ChainType self, ChainType o) -> int"""
8016  return _IMP_atom.ChainType___cmp__(self, o)
8017 
8018 
8019  def __eq__(self, o):
8020  """__eq__(ChainType self, ChainType o) -> bool"""
8021  return _IMP_atom.ChainType___eq__(self, o)
8022 
8023 
8024  def __ne__(self, o):
8025  """__ne__(ChainType self, ChainType o) -> bool"""
8026  return _IMP_atom.ChainType___ne__(self, o)
8027 
8028 
8029  def __lt__(self, o):
8030  """__lt__(ChainType self, ChainType o) -> bool"""
8031  return _IMP_atom.ChainType___lt__(self, o)
8032 
8033 
8034  def __gt__(self, o):
8035  """__gt__(ChainType self, ChainType o) -> bool"""
8036  return _IMP_atom.ChainType___gt__(self, o)
8037 
8038 
8039  def __ge__(self, o):
8040  """__ge__(ChainType self, ChainType o) -> bool"""
8041  return _IMP_atom.ChainType___ge__(self, o)
8042 
8043 
8044  def __le__(self, o):
8045  """__le__(ChainType self, ChainType o) -> bool"""
8046  return _IMP_atom.ChainType___le__(self, o)
8047 
8048 
8049  def __hash__(self):
8050  """__hash__(ChainType self) -> std::size_t"""
8051  return _IMP_atom.ChainType___hash__(self)
8052 
8053 
8054  def show(self, *args):
8055  """
8056  show(ChainType self, _ostream out)
8057  show(ChainType self)
8058  """
8059  return _IMP_atom.ChainType_show(self, *args)
8060 
8061 
8062  def add_alias(old_key, new_name):
8063  """add_alias(ChainType old_key, std::string new_name) -> ChainType"""
8064  return _IMP_atom.ChainType_add_alias(old_key, new_name)
8065 
8066  add_alias = staticmethod(add_alias)
8067 
8068  def get_number_of_keys():
8069  """get_number_of_keys() -> unsigned int"""
8070  return _IMP_atom.ChainType_get_number_of_keys()
8071 
8072  get_number_of_keys = staticmethod(get_number_of_keys)
8073 
8074  def get_index(self):
8075  """get_index(ChainType self) -> unsigned int"""
8076  return _IMP_atom.ChainType_get_index(self)
8077 
8078 
8079  def show_all(out):
8080  """show_all(_ostream out)"""
8081  return _IMP_atom.ChainType_show_all(out)
8082 
8083  show_all = staticmethod(show_all)
8084 
8085  def get_all_strings():
8086  """get_all_strings() -> IMP::Vector< std::string >"""
8087  return _IMP_atom.ChainType_get_all_strings()
8088 
8089  get_all_strings = staticmethod(get_all_strings)
8090 
8091  def get_number_unique():
8092  """get_number_unique() -> unsigned int"""
8093  return _IMP_atom.ChainType_get_number_unique()
8094 
8095  get_number_unique = staticmethod(get_number_unique)
8096 
8097  def __str__(self):
8098  """__str__(ChainType self) -> std::string"""
8099  return _IMP_atom.ChainType___str__(self)
8100 
8101 
8102  def __repr__(self):
8103  """__repr__(ChainType self) -> std::string"""
8104  return _IMP_atom.ChainType___repr__(self)
8105 
8106  __swig_destroy__ = _IMP_atom.delete_ChainType
8107  __del__ = lambda self: None
8108 ChainType_swigregister = _IMP_atom.ChainType_swigregister
8109 ChainType_swigregister(ChainType)
8110 
8111 def ChainType_add_key(sc):
8112  """ChainType_add_key(std::string sc) -> unsigned int"""
8113  return _IMP_atom.ChainType_add_key(sc)
8114 
8115 def ChainType_get_key_exists(sc):
8116  """ChainType_get_key_exists(std::string sc) -> bool"""
8117  return _IMP_atom.ChainType_get_key_exists(sc)
8118 
8119 def ChainType_add_alias(old_key, new_name):
8120  """ChainType_add_alias(ChainType old_key, std::string new_name) -> ChainType"""
8121  return _IMP_atom.ChainType_add_alias(old_key, new_name)
8122 
8123 def ChainType_get_number_of_keys():
8124  """ChainType_get_number_of_keys() -> unsigned int"""
8125  return _IMP_atom.ChainType_get_number_of_keys()
8126 
8127 def ChainType_show_all(out):
8128  """ChainType_show_all(_ostream out)"""
8129  return _IMP_atom.ChainType_show_all(out)
8130 
8131 def ChainType_get_all_strings():
8132  """ChainType_get_all_strings() -> IMP::Vector< std::string >"""
8133  return _IMP_atom.ChainType_get_all_strings()
8134 
8135 def ChainType_get_number_unique():
8136  """ChainType_get_number_unique() -> unsigned int"""
8137  return _IMP_atom.ChainType_get_number_unique()
8138 
8139 UNKNOWN_ELEMENT = _IMP_atom.UNKNOWN_ELEMENT
8140 OH = _IMP_atom.OH
8141 H2O = _IMP_atom.H2O
8142 H = _IMP_atom.H
8143 He = _IMP_atom.He
8144 Li = _IMP_atom.Li
8145 Be = _IMP_atom.Be
8146 B = _IMP_atom.B
8147 C = _IMP_atom.C
8148 N = _IMP_atom.N
8149 O = _IMP_atom.O
8150 F = _IMP_atom.F
8151 Ne = _IMP_atom.Ne
8152 Na = _IMP_atom.Na
8153 Mg = _IMP_atom.Mg
8154 Al = _IMP_atom.Al
8155 Si = _IMP_atom.Si
8156 P = _IMP_atom.P
8157 S = _IMP_atom.S
8158 Cl = _IMP_atom.Cl
8159 Ar = _IMP_atom.Ar
8160 K = _IMP_atom.K
8161 Ca = _IMP_atom.Ca
8162 Sc = _IMP_atom.Sc
8163 Ti = _IMP_atom.Ti
8164 V = _IMP_atom.V
8165 Cr = _IMP_atom.Cr
8166 Mn = _IMP_atom.Mn
8167 Fe = _IMP_atom.Fe
8168 Co = _IMP_atom.Co
8169 Ni = _IMP_atom.Ni
8170 Cu = _IMP_atom.Cu
8171 Zn = _IMP_atom.Zn
8172 Ga = _IMP_atom.Ga
8173 Ge = _IMP_atom.Ge
8174 As = _IMP_atom.As
8175 Se = _IMP_atom.Se
8176 Br = _IMP_atom.Br
8177 Kr = _IMP_atom.Kr
8178 Rb = _IMP_atom.Rb
8179 Sr = _IMP_atom.Sr
8180 Y = _IMP_atom.Y
8181 Zr = _IMP_atom.Zr
8182 Nb = _IMP_atom.Nb
8183 Mo = _IMP_atom.Mo
8184 Tc = _IMP_atom.Tc
8185 Ru = _IMP_atom.Ru
8186 Rh = _IMP_atom.Rh
8187 Pd = _IMP_atom.Pd
8188 Ag = _IMP_atom.Ag
8189 Cd = _IMP_atom.Cd
8190 In = _IMP_atom.In
8191 Sn = _IMP_atom.Sn
8192 Sb = _IMP_atom.Sb
8193 Te = _IMP_atom.Te
8194 I = _IMP_atom.I
8195 Xe = _IMP_atom.Xe
8196 Cs = _IMP_atom.Cs
8197 Ba = _IMP_atom.Ba
8198 La = _IMP_atom.La
8199 Ce = _IMP_atom.Ce
8200 Pr = _IMP_atom.Pr
8201 Nd = _IMP_atom.Nd
8202 Pm = _IMP_atom.Pm
8203 Sm = _IMP_atom.Sm
8204 Eu = _IMP_atom.Eu
8205 Gd = _IMP_atom.Gd
8206 Tb = _IMP_atom.Tb
8207 Dy = _IMP_atom.Dy
8208 Ho = _IMP_atom.Ho
8209 Er = _IMP_atom.Er
8210 Tm = _IMP_atom.Tm
8211 Yb = _IMP_atom.Yb
8212 Lu = _IMP_atom.Lu
8213 Hf = _IMP_atom.Hf
8214 Ta = _IMP_atom.Ta
8215 W = _IMP_atom.W
8216 Re = _IMP_atom.Re
8217 Os = _IMP_atom.Os
8218 Ir = _IMP_atom.Ir
8219 Pt = _IMP_atom.Pt
8220 Au = _IMP_atom.Au
8221 Hg = _IMP_atom.Hg
8222 Tl = _IMP_atom.Tl
8223 Pb = _IMP_atom.Pb
8224 Bi = _IMP_atom.Bi
8225 Po = _IMP_atom.Po
8226 At = _IMP_atom.At
8227 Rn = _IMP_atom.Rn
8228 Fr = _IMP_atom.Fr
8229 Ra = _IMP_atom.Ra
8230 Ac = _IMP_atom.Ac
8231 Th = _IMP_atom.Th
8232 Pa = _IMP_atom.Pa
8233 U = _IMP_atom.U
8234 Np = _IMP_atom.Np
8235 Pu = _IMP_atom.Pu
8236 Am = _IMP_atom.Am
8237 Cm = _IMP_atom.Cm
8238 Bk = _IMP_atom.Bk
8239 Cf = _IMP_atom.Cf
8240 Es = _IMP_atom.Es
8241 Fm = _IMP_atom.Fm
8242 Md = _IMP_atom.Md
8243 No = _IMP_atom.No
8244 Lr = _IMP_atom.Lr
8245 Db = _IMP_atom.Db
8246 Jl = _IMP_atom.Jl
8247 Rf = _IMP_atom.Rf
8248 NUMBER_OF_ELEMENTS = _IMP_atom.NUMBER_OF_ELEMENTS
8249 
8250 def hash_value(e):
8251  """hash_value(IMP::atom::Element e) -> size_t"""
8252  return _IMP_atom.hash_value(e)
8253 class ElementTable(object):
8254  """Proxy of C++ IMP::atom::ElementTable class."""
8255 
8256  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
8257  __repr__ = _swig_repr
8258 
8259  def __init__(self):
8260  """__init__(IMP::atom::ElementTable self) -> ElementTable"""
8261  this = _IMP_atom.new_ElementTable()
8262  try:
8263  self.this.append(this)
8264  except __builtin__.Exception:
8265  self.this = this
8266 
8267  def get_element(self, s):
8268  """get_element(ElementTable self, std::string const & s) -> IMP::atom::Element"""
8269  return _IMP_atom.ElementTable_get_element(self, s)
8270 
8271 
8272  def get_name(self, e):
8273  """get_name(ElementTable self, IMP::atom::Element e) -> std::string"""
8274  return _IMP_atom.ElementTable_get_name(self, e)
8275 
8276 
8277  def get_mass(self, e):
8278  """get_mass(ElementTable self, IMP::atom::Element e) -> IMP::Float"""
8279  return _IMP_atom.ElementTable_get_mass(self, e)
8280 
8281  __swig_destroy__ = _IMP_atom.delete_ElementTable
8282  __del__ = lambda self: None
8283 ElementTable_swigregister = _IMP_atom.ElementTable_swigregister
8284 ElementTable_swigregister(ElementTable)
8285 
8286 
8287 def get_element_table():
8288  """get_element_table() -> ElementTable"""
8289  return _IMP_atom.get_element_table()
8290 class Atom(Hierarchy):
8291  """Proxy of C++ IMP::atom::Atom class."""
8292 
8293  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
8294 
8295  def __init__(self, *args):
8296  """
8297  __init__(IMP::atom::Atom self) -> Atom
8298  __init__(IMP::atom::Atom self, Model m, ParticleIndex id) -> Atom
8299  __init__(IMP::atom::Atom self, _ParticleAdaptor d) -> Atom
8300  """
8301  this = _IMP_atom.new_Atom(*args)
8302  try:
8303  self.this.append(this)
8304  except __builtin__.Exception:
8305  self.this = this
8306 
8307  def show(self, *args):
8308  """
8309  show(Atom self, _ostream out)
8310  show(Atom self)
8311  """
8312  return _IMP_atom.Atom_show(self, *args)
8313 
8314 
8315  def setup_particle(*args):
8316  """
8317  setup_particle(Model m, ParticleIndex pi, Atom other) -> Atom
8318  setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
8319  setup_particle(Model m, ParticleIndex pi, AtomType atom_type) -> Atom
8320  setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
8321  """
8322  return _IMP_atom.Atom_setup_particle(*args)
8323 
8324  setup_particle = staticmethod(setup_particle)
8325 
8326  def get_is_setup(*args):
8327  """
8328  get_is_setup(_ParticleAdaptor p) -> bool
8329  get_is_setup(Model m, ParticleIndex pi) -> bool
8330  """
8331  return _IMP_atom.Atom_get_is_setup(*args)
8332 
8333  get_is_setup = staticmethod(get_is_setup)
8334 
8335  def get_atom_type(self):
8336  """get_atom_type(Atom self) -> AtomType"""
8337  return _IMP_atom.Atom_get_atom_type(self)
8338 
8339 
8340  def set_atom_type(self, t):
8341  """set_atom_type(Atom self, AtomType t)"""
8342  return _IMP_atom.Atom_set_atom_type(self, t)
8343 
8344 
8345  def get_element(self):
8346  """get_element(Atom self) -> IMP::atom::Element"""
8347  return _IMP_atom.Atom_get_element(self)
8348 
8349 
8350  def set_element(self, e):
8351  """set_element(Atom self, IMP::atom::Element e)"""
8352  return _IMP_atom.Atom_set_element(self, e)
8353 
8354 
8355  def get_occupancy(self):
8356  """get_occupancy(Atom self) -> double"""
8357  return _IMP_atom.Atom_get_occupancy(self)
8358 
8359 
8360  def set_occupancy(self, occupancy):
8361  """set_occupancy(Atom self, double occupancy)"""
8362  return _IMP_atom.Atom_set_occupancy(self, occupancy)
8363 
8364 
8365  def get_temperature_factor(self):
8366  """get_temperature_factor(Atom self) -> double"""
8367  return _IMP_atom.Atom_get_temperature_factor(self)
8368 
8369 
8370  def set_temperature_factor(self, tempFactor):
8371  """set_temperature_factor(Atom self, double tempFactor)"""
8372  return _IMP_atom.Atom_set_temperature_factor(self, tempFactor)
8373 
8374 
8375  def get_input_index(self):
8376  """get_input_index(Atom self) -> IMP::Int"""
8377  return _IMP_atom.Atom_get_input_index(self)
8378 
8379 
8380  def set_input_index(self, t):
8381  """set_input_index(Atom self, IMP::Int t)"""
8382  return _IMP_atom.Atom_set_input_index(self, t)
8383 
8384 
8385  def get_atom_type_key():
8386  """get_atom_type_key() -> IntKey"""
8387  return _IMP_atom.Atom_get_atom_type_key()
8388 
8389  get_atom_type_key = staticmethod(get_atom_type_key)
8390 
8391  def get_element_key():
8392  """get_element_key() -> IntKey"""
8393  return _IMP_atom.Atom_get_element_key()
8394 
8395  get_element_key = staticmethod(get_element_key)
8396 
8397  def get_input_index_key():
8398  """get_input_index_key() -> IntKey"""
8399  return _IMP_atom.Atom_get_input_index_key()
8400 
8401  get_input_index_key = staticmethod(get_input_index_key)
8402 
8403  def get_occupancy_key():
8404  """get_occupancy_key() -> FloatKey"""
8405  return _IMP_atom.Atom_get_occupancy_key()
8406 
8407  get_occupancy_key = staticmethod(get_occupancy_key)
8408 
8409  def get_temperature_factor_key():
8410  """get_temperature_factor_key() -> FloatKey"""
8411  return _IMP_atom.Atom_get_temperature_factor_key()
8412 
8413  get_temperature_factor_key = staticmethod(get_temperature_factor_key)
8414 
8415  def add_attribute(self, *args):
8416  """
8417  add_attribute(Atom self, FloatKey k, IMP::Float v, bool opt)
8418  add_attribute(Atom self, FloatKey a0, IMP::Float a1)
8419  add_attribute(Atom self, IntKey a0, IMP::Int a1)
8420  add_attribute(Atom self, StringKey a0, IMP::String a1)
8421  add_attribute(Atom self, ParticleIndexKey a0, Particle a1)
8422  add_attribute(Atom self, ObjectKey a0, Object a1)
8423  """
8424  return _IMP_atom.Atom_add_attribute(self, *args)
8425 
8426 
8427  def get_value(self, *args):
8428  """
8429  get_value(Atom self, FloatKey a0) -> IMP::Float
8430  get_value(Atom self, IntKey a0) -> IMP::Int
8431  get_value(Atom self, StringKey a0) -> IMP::String
8432  get_value(Atom self, ParticleIndexKey a0) -> Particle
8433  get_value(Atom self, ObjectKey a0) -> Object
8434  """
8435  return _IMP_atom.Atom_get_value(self, *args)
8436 
8437 
8438  def set_value(self, *args):
8439  """
8440  set_value(Atom self, FloatKey a0, IMP::Float a1)
8441  set_value(Atom self, IntKey a0, IMP::Int a1)
8442  set_value(Atom self, StringKey a0, IMP::String a1)
8443  set_value(Atom self, ParticleIndexKey a0, Particle a1)
8444  set_value(Atom self, ObjectKey a0, Object a1)
8445  """
8446  return _IMP_atom.Atom_set_value(self, *args)
8447 
8448 
8449  def remove_attribute(self, *args):
8450  """
8451  remove_attribute(Atom self, FloatKey a0)
8452  remove_attribute(Atom self, IntKey a0)
8453  remove_attribute(Atom self, StringKey a0)
8454  remove_attribute(Atom self, ParticleIndexKey a0)
8455  remove_attribute(Atom self, ObjectKey a0)
8456  """
8457  return _IMP_atom.Atom_remove_attribute(self, *args)
8458 
8459 
8460  def has_attribute(self, *args):
8461  """
8462  has_attribute(Atom self, FloatKey a0) -> bool
8463  has_attribute(Atom self, IntKey a0) -> bool
8464  has_attribute(Atom self, StringKey a0) -> bool
8465  has_attribute(Atom self, ParticleIndexKey a0) -> bool
8466  has_attribute(Atom self, ObjectKey a0) -> bool
8467  """
8468  return _IMP_atom.Atom_has_attribute(self, *args)
8469 
8470 
8471  def get_derivative(self, a0):
8472  """get_derivative(Atom self, FloatKey a0) -> double"""
8473  return _IMP_atom.Atom_get_derivative(self, a0)
8474 
8475 
8476  def get_name(self):
8477  """get_name(Atom self) -> std::string"""
8478  return _IMP_atom.Atom_get_name(self)
8479 
8480 
8481  def clear_caches(self):
8482  """clear_caches(Atom self)"""
8483  return _IMP_atom.Atom_clear_caches(self)
8484 
8485 
8486  def set_name(self, a0):
8487  """set_name(Atom self, std::string a0)"""
8488  return _IMP_atom.Atom_set_name(self, a0)
8489 
8490 
8491  def set_check_level(self, a0):
8492  """set_check_level(Atom self, IMP::CheckLevel a0)"""
8493  return _IMP_atom.Atom_set_check_level(self, a0)
8494 
8495 
8496  def add_to_derivative(self, a0, a1, a2):
8497  """add_to_derivative(Atom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
8498  return _IMP_atom.Atom_add_to_derivative(self, a0, a1, a2)
8499 
8500 
8501  def set_is_optimized(self, a0, a1):
8502  """set_is_optimized(Atom self, FloatKey a0, bool a1)"""
8503  return _IMP_atom.Atom_set_is_optimized(self, a0, a1)
8504 
8505 
8506  def get_is_optimized(self, a0):
8507  """get_is_optimized(Atom self, FloatKey a0) -> bool"""
8508  return _IMP_atom.Atom_get_is_optimized(self, a0)
8509 
8510 
8511  def get_check_level(self):
8512  """get_check_level(Atom self) -> IMP::CheckLevel"""
8513  return _IMP_atom.Atom_get_check_level(self)
8514 
8515 
8516  def __eq__(self, *args):
8517  """
8518  __eq__(Atom self, Atom o) -> bool
8519  __eq__(Atom self, Particle d) -> bool
8520  """
8521  return _IMP_atom.Atom___eq__(self, *args)
8522 
8523 
8524  def __ne__(self, *args):
8525  """
8526  __ne__(Atom self, Atom o) -> bool
8527  __ne__(Atom self, Particle d) -> bool
8528  """
8529  return _IMP_atom.Atom___ne__(self, *args)
8530 
8531 
8532  def __le__(self, *args):
8533  """
8534  __le__(Atom self, Atom o) -> bool
8535  __le__(Atom self, Particle d) -> bool
8536  """
8537  return _IMP_atom.Atom___le__(self, *args)
8538 
8539 
8540  def __lt__(self, *args):
8541  """
8542  __lt__(Atom self, Atom o) -> bool
8543  __lt__(Atom self, Particle d) -> bool
8544  """
8545  return _IMP_atom.Atom___lt__(self, *args)
8546 
8547 
8548  def __ge__(self, *args):
8549  """
8550  __ge__(Atom self, Atom o) -> bool
8551  __ge__(Atom self, Particle d) -> bool
8552  """
8553  return _IMP_atom.Atom___ge__(self, *args)
8554 
8555 
8556  def __gt__(self, *args):
8557  """
8558  __gt__(Atom self, Atom o) -> bool
8559  __gt__(Atom self, Particle d) -> bool
8560  """
8561  return _IMP_atom.Atom___gt__(self, *args)
8562 
8563 
8564  def __hash__(self):
8565  """__hash__(Atom self) -> std::size_t"""
8566  return _IMP_atom.Atom___hash__(self)
8567 
8568 
8569  def __str__(self):
8570  """__str__(Atom self) -> std::string"""
8571  return _IMP_atom.Atom___str__(self)
8572 
8573 
8574  def __repr__(self):
8575  """__repr__(Atom self) -> std::string"""
8576  return _IMP_atom.Atom___repr__(self)
8577 
8578  __swig_destroy__ = _IMP_atom.delete_Atom
8579  __del__ = lambda self: None
8580 Atom_swigregister = _IMP_atom.Atom_swigregister
8581 Atom_swigregister(Atom)
8582 AT_UNKNOWN = cvar.AT_UNKNOWN
8583 AT_N = cvar.AT_N
8584 AT_CA = cvar.AT_CA
8585 AT_C = cvar.AT_C
8586 AT_O = cvar.AT_O
8587 AT_H = cvar.AT_H
8588 AT_H1 = cvar.AT_H1
8589 AT_H2 = cvar.AT_H2
8590 AT_H3 = cvar.AT_H3
8591 AT_HA = cvar.AT_HA
8592 AT_HA1 = cvar.AT_HA1
8593 AT_HA2 = cvar.AT_HA2
8594 AT_HA3 = cvar.AT_HA3
8595 AT_CB = cvar.AT_CB
8596 AT_HB = cvar.AT_HB
8597 AT_HB1 = cvar.AT_HB1
8598 AT_HB2 = cvar.AT_HB2
8599 AT_HB3 = cvar.AT_HB3
8600 AT_OXT = cvar.AT_OXT
8601 AT_CH3 = cvar.AT_CH3
8602 AT_CH = cvar.AT_CH
8603 AT_CG = cvar.AT_CG
8604 AT_CG1 = cvar.AT_CG1
8605 AT_CG2 = cvar.AT_CG2
8606 AT_HG = cvar.AT_HG
8607 AT_HG1 = cvar.AT_HG1
8608 AT_HG2 = cvar.AT_HG2
8609 AT_HG3 = cvar.AT_HG3
8610 AT_HG11 = cvar.AT_HG11
8611 AT_HG21 = cvar.AT_HG21
8612 AT_HG31 = cvar.AT_HG31
8613 AT_HG12 = cvar.AT_HG12
8614 AT_HG13 = cvar.AT_HG13
8615 AT_HG22 = cvar.AT_HG22
8616 AT_HG23 = cvar.AT_HG23
8617 AT_HG32 = cvar.AT_HG32
8618 AT_OG = cvar.AT_OG
8619 AT_OG1 = cvar.AT_OG1
8620 AT_SG = cvar.AT_SG
8621 AT_CD = cvar.AT_CD
8622 AT_CD1 = cvar.AT_CD1
8623 AT_CD2 = cvar.AT_CD2
8624 AT_HD = cvar.AT_HD
8625 AT_HD1 = cvar.AT_HD1
8626 AT_HD2 = cvar.AT_HD2
8627 AT_HD3 = cvar.AT_HD3
8628 AT_HD11 = cvar.AT_HD11
8629 AT_HD21 = cvar.AT_HD21
8630 AT_HD31 = cvar.AT_HD31
8631 AT_HD12 = cvar.AT_HD12
8632 AT_HD13 = cvar.AT_HD13
8633 AT_HD22 = cvar.AT_HD22
8634 AT_HD23 = cvar.AT_HD23
8635 AT_HD32 = cvar.AT_HD32
8636 AT_SD = cvar.AT_SD
8637 AT_OD1 = cvar.AT_OD1
8638 AT_OD2 = cvar.AT_OD2
8639 AT_ND1 = cvar.AT_ND1
8640 AT_ND2 = cvar.AT_ND2
8641 AT_CE = cvar.AT_CE
8642 AT_CE1 = cvar.AT_CE1
8643 AT_CE2 = cvar.AT_CE2
8644 AT_CE3 = cvar.AT_CE3
8645 AT_HE = cvar.AT_HE
8646 AT_HE1 = cvar.AT_HE1
8647 AT_HE2 = cvar.AT_HE2
8648 AT_HE3 = cvar.AT_HE3
8649 AT_HE21 = cvar.AT_HE21
8650 AT_HE22 = cvar.AT_HE22
8651 AT_OE1 = cvar.AT_OE1
8652 AT_OE2 = cvar.AT_OE2
8653 AT_NE = cvar.AT_NE
8654 AT_NE1 = cvar.AT_NE1
8655 AT_NE2 = cvar.AT_NE2
8656 AT_CZ = cvar.AT_CZ
8657 AT_CZ2 = cvar.AT_CZ2
8658 AT_CZ3 = cvar.AT_CZ3
8659 AT_NZ = cvar.AT_NZ
8660 AT_HZ = cvar.AT_HZ
8661 AT_HZ1 = cvar.AT_HZ1
8662 AT_HZ2 = cvar.AT_HZ2
8663 AT_HZ3 = cvar.AT_HZ3
8664 AT_CH2 = cvar.AT_CH2
8665 AT_NH1 = cvar.AT_NH1
8666 AT_NH2 = cvar.AT_NH2
8667 AT_OH = cvar.AT_OH
8668 AT_HH = cvar.AT_HH
8669 AT_HH11 = cvar.AT_HH11
8670 AT_HH21 = cvar.AT_HH21
8671 AT_HH2 = cvar.AT_HH2
8672 AT_HH12 = cvar.AT_HH12
8673 AT_HH22 = cvar.AT_HH22
8674 AT_HH13 = cvar.AT_HH13
8675 AT_HH23 = cvar.AT_HH23
8676 AT_HH33 = cvar.AT_HH33
8677 AT_P = cvar.AT_P
8678 AT_OP1 = cvar.AT_OP1
8679 AT_OP2 = cvar.AT_OP2
8680 AT_OP3 = cvar.AT_OP3
8681 AT_O5p = cvar.AT_O5p
8682 AT_C5p = cvar.AT_C5p
8683 AT_H5p = cvar.AT_H5p
8684 AT_H5pp = cvar.AT_H5pp
8685 AT_C4p = cvar.AT_C4p
8686 AT_H4p = cvar.AT_H4p
8687 AT_O4p = cvar.AT_O4p
8688 AT_C1p = cvar.AT_C1p
8689 AT_H1p = cvar.AT_H1p
8690 AT_C3p = cvar.AT_C3p
8691 AT_H3p = cvar.AT_H3p
8692 AT_O3p = cvar.AT_O3p
8693 AT_C2p = cvar.AT_C2p
8694 AT_H2p = cvar.AT_H2p
8695 AT_H2pp = cvar.AT_H2pp
8696 AT_O2p = cvar.AT_O2p
8697 AT_HO2p = cvar.AT_HO2p
8698 AT_N9 = cvar.AT_N9
8699 AT_C8 = cvar.AT_C8
8700 AT_H8 = cvar.AT_H8
8701 AT_N7 = cvar.AT_N7
8702 AT_C5 = cvar.AT_C5
8703 AT_C4 = cvar.AT_C4
8704 AT_N3 = cvar.AT_N3
8705 AT_C2 = cvar.AT_C2
8706 AT_N1 = cvar.AT_N1
8707 AT_C6 = cvar.AT_C6
8708 AT_N6 = cvar.AT_N6
8709 AT_H61 = cvar.AT_H61
8710 AT_H62 = cvar.AT_H62
8711 AT_O6 = cvar.AT_O6
8712 AT_N2 = cvar.AT_N2
8713 AT_NT = cvar.AT_NT
8714 AT_H21 = cvar.AT_H21
8715 AT_H22 = cvar.AT_H22
8716 AT_H6 = cvar.AT_H6
8717 AT_H5 = cvar.AT_H5
8718 AT_O2 = cvar.AT_O2
8719 AT_N4 = cvar.AT_N4
8720 AT_H41 = cvar.AT_H41
8721 AT_H42 = cvar.AT_H42
8722 AT_O4 = cvar.AT_O4
8723 AT_C7 = cvar.AT_C7
8724 AT_H71 = cvar.AT_H71
8725 AT_H72 = cvar.AT_H72
8726 AT_H73 = cvar.AT_H73
8727 AT_O1A = cvar.AT_O1A
8728 AT_O2A = cvar.AT_O2A
8729 AT_O3A = cvar.AT_O3A
8730 AT_O1B = cvar.AT_O1B
8731 AT_O2B = cvar.AT_O2B
8732 AT_O3B = cvar.AT_O3B
8733 
8734 def Atom_setup_particle(*args):
8735  """
8736  setup_particle(Model m, ParticleIndex pi, Atom other) -> Atom
8737  setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
8738  setup_particle(Model m, ParticleIndex pi, AtomType atom_type) -> Atom
8739  Atom_setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
8740  """
8741  return _IMP_atom.Atom_setup_particle(*args)
8742 
8743 def Atom_get_is_setup(*args):
8744  """
8745  get_is_setup(_ParticleAdaptor p) -> bool
8746  Atom_get_is_setup(Model m, ParticleIndex pi) -> bool
8747  """
8748  return _IMP_atom.Atom_get_is_setup(*args)
8749 
8750 def Atom_get_atom_type_key():
8751  """Atom_get_atom_type_key() -> IntKey"""
8752  return _IMP_atom.Atom_get_atom_type_key()
8753 
8754 def Atom_get_element_key():
8755  """Atom_get_element_key() -> IntKey"""
8756  return _IMP_atom.Atom_get_element_key()
8757 
8758 def Atom_get_input_index_key():
8759  """Atom_get_input_index_key() -> IntKey"""
8760  return _IMP_atom.Atom_get_input_index_key()
8761 
8762 def Atom_get_occupancy_key():
8763  """Atom_get_occupancy_key() -> FloatKey"""
8764  return _IMP_atom.Atom_get_occupancy_key()
8765 
8766 def Atom_get_temperature_factor_key():
8767  """Atom_get_temperature_factor_key() -> FloatKey"""
8768  return _IMP_atom.Atom_get_temperature_factor_key()
8769 
8770 
8771 def get_residue(*args):
8772  """
8773  get_residue(Hierarchy mhd, unsigned int index) -> Hierarchy
8774  get_residue(Atom d, bool nothrow=False) -> Residue
8775  get_residue(Atom d) -> Residue
8776  """
8777  return _IMP_atom.get_residue(*args)
8778 
8779 def get_atom(rd, at):
8780  """get_atom(Residue rd, AtomType at) -> Atom"""
8781  return _IMP_atom.get_atom(rd, at)
8782 
8783 def add_atom_type(name, e):
8784  """add_atom_type(std::string name, IMP::atom::Element e) -> AtomType"""
8785  return _IMP_atom.add_atom_type(name, e)
8786 
8787 def get_element_for_atom_type(at):
8788  """get_element_for_atom_type(AtomType at) -> IMP::atom::Element"""
8789  return _IMP_atom.get_element_for_atom_type(at)
8790 
8791 def get_atom_type_exists(name):
8792  """get_atom_type_exists(std::string name) -> bool"""
8793  return _IMP_atom.get_atom_type_exists(name)
8794 class Residue(Hierarchy):
8795  """Proxy of C++ IMP::atom::Residue class."""
8796 
8797  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
8798 
8799  def __init__(self, *args):
8800  """
8801  __init__(IMP::atom::Residue self) -> Residue
8802  __init__(IMP::atom::Residue self, Model m, ParticleIndex id) -> Residue
8803  __init__(IMP::atom::Residue self, _ParticleAdaptor d) -> Residue
8804  """
8805  this = _IMP_atom.new_Residue(*args)
8806  try:
8807  self.this.append(this)
8808  except __builtin__.Exception:
8809  self.this = this
8810 
8811  def show(self, *args):
8812  """
8813  show(Residue self, _ostream out)
8814  show(Residue self)
8815  """
8816  return _IMP_atom.Residue_show(self, *args)
8817 
8818 
8819  def setup_particle(*args):
8820  """
8821  setup_particle(Model m, ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
8822  setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
8823  setup_particle(Model m, ParticleIndex pi, ResidueType t, int index) -> Residue
8824  setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
8825  setup_particle(Model m, ParticleIndex pi, ResidueType t) -> Residue
8826  setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
8827  setup_particle(Model m, ParticleIndex pi, Residue other) -> Residue
8828  setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
8829  """
8830  return _IMP_atom.Residue_setup_particle(*args)
8831 
8832  setup_particle = staticmethod(setup_particle)
8833 
8834  def get_is_setup(*args):
8835  """
8836  get_is_setup(_ParticleAdaptor p) -> bool
8837  get_is_setup(Model m, ParticleIndex pi) -> bool
8838  """
8839  return _IMP_atom.Residue_get_is_setup(*args)
8840 
8841  get_is_setup = staticmethod(get_is_setup)
8842 
8843  def get_residue_type(self):
8844  """get_residue_type(Residue self) -> ResidueType"""
8845  return _IMP_atom.Residue_get_residue_type(self)
8846 
8847 
8848  def set_residue_type(self, t):
8849  """set_residue_type(Residue self, ResidueType t)"""
8850  return _IMP_atom.Residue_set_residue_type(self, t)
8851 
8852 
8853  def get_is_protein(self):
8854  """get_is_protein(Residue self) -> bool"""
8855  return _IMP_atom.Residue_get_is_protein(self)
8856 
8857 
8858  def get_is_dna(self):
8859  """get_is_dna(Residue self) -> bool"""
8860  return _IMP_atom.Residue_get_is_dna(self)
8861 
8862 
8863  def get_is_rna(self):
8864  """get_is_rna(Residue self) -> bool"""
8865  return _IMP_atom.Residue_get_is_rna(self)
8866 
8867 
8868  def get_index(self):
8869  """get_index(Residue self) -> IMP::Int"""
8870  return _IMP_atom.Residue_get_index(self)
8871 
8872 
8873  def set_index(self, t):
8874  """set_index(Residue self, IMP::Int t)"""
8875  return _IMP_atom.Residue_set_index(self, t)
8876 
8877 
8878  def get_insertion_code(self):
8879  """get_insertion_code(Residue self) -> char"""
8880  return _IMP_atom.Residue_get_insertion_code(self)
8881 
8882 
8883  def set_insertion_code(self, insertion_code):
8884  """set_insertion_code(Residue self, char insertion_code)"""
8885  return _IMP_atom.Residue_set_insertion_code(self, insertion_code)
8886 
8887 
8888  def get_index_key():
8889  """get_index_key() -> IntKey"""
8890  return _IMP_atom.Residue_get_index_key()
8891 
8892  get_index_key = staticmethod(get_index_key)
8893 
8894  def get_residue_type_key():
8895  """get_residue_type_key() -> IntKey"""
8896  return _IMP_atom.Residue_get_residue_type_key()
8897 
8898  get_residue_type_key = staticmethod(get_residue_type_key)
8899 
8900  def get_insertion_code_key():
8901  """get_insertion_code_key() -> IntKey"""
8902  return _IMP_atom.Residue_get_insertion_code_key()
8903 
8904  get_insertion_code_key = staticmethod(get_insertion_code_key)
8905 
8906  def add_attribute(self, *args):
8907  """
8908  add_attribute(Residue self, FloatKey k, IMP::Float v, bool opt)
8909  add_attribute(Residue self, FloatKey a0, IMP::Float a1)
8910  add_attribute(Residue self, IntKey a0, IMP::Int a1)
8911  add_attribute(Residue self, StringKey a0, IMP::String a1)
8912  add_attribute(Residue self, ParticleIndexKey a0, Particle a1)
8913  add_attribute(Residue self, ObjectKey a0, Object a1)
8914  """
8915  return _IMP_atom.Residue_add_attribute(self, *args)
8916 
8917 
8918  def get_value(self, *args):
8919  """
8920  get_value(Residue self, FloatKey a0) -> IMP::Float
8921  get_value(Residue self, IntKey a0) -> IMP::Int
8922  get_value(Residue self, StringKey a0) -> IMP::String
8923  get_value(Residue self, ParticleIndexKey a0) -> Particle
8924  get_value(Residue self, ObjectKey a0) -> Object
8925  """
8926  return _IMP_atom.Residue_get_value(self, *args)
8927 
8928 
8929  def set_value(self, *args):
8930  """
8931  set_value(Residue self, FloatKey a0, IMP::Float a1)
8932  set_value(Residue self, IntKey a0, IMP::Int a1)
8933  set_value(Residue self, StringKey a0, IMP::String a1)
8934  set_value(Residue self, ParticleIndexKey a0, Particle a1)
8935  set_value(Residue self, ObjectKey a0, Object a1)
8936  """
8937  return _IMP_atom.Residue_set_value(self, *args)
8938 
8939 
8940  def remove_attribute(self, *args):
8941  """
8942  remove_attribute(Residue self, FloatKey a0)
8943  remove_attribute(Residue self, IntKey a0)
8944  remove_attribute(Residue self, StringKey a0)
8945  remove_attribute(Residue self, ParticleIndexKey a0)
8946  remove_attribute(Residue self, ObjectKey a0)
8947  """
8948  return _IMP_atom.Residue_remove_attribute(self, *args)
8949 
8950 
8951  def has_attribute(self, *args):
8952  """
8953  has_attribute(Residue self, FloatKey a0) -> bool
8954  has_attribute(Residue self, IntKey a0) -> bool
8955  has_attribute(Residue self, StringKey a0) -> bool
8956  has_attribute(Residue self, ParticleIndexKey a0) -> bool
8957  has_attribute(Residue self, ObjectKey a0) -> bool
8958  """
8959  return _IMP_atom.Residue_has_attribute(self, *args)
8960 
8961 
8962  def get_derivative(self, a0):
8963  """get_derivative(Residue self, FloatKey a0) -> double"""
8964  return _IMP_atom.Residue_get_derivative(self, a0)
8965 
8966 
8967  def get_name(self):
8968  """get_name(Residue self) -> std::string"""
8969  return _IMP_atom.Residue_get_name(self)
8970 
8971 
8972  def clear_caches(self):
8973  """clear_caches(Residue self)"""
8974  return _IMP_atom.Residue_clear_caches(self)
8975 
8976 
8977  def set_name(self, a0):
8978  """set_name(Residue self, std::string a0)"""
8979  return _IMP_atom.Residue_set_name(self, a0)
8980 
8981 
8982  def set_check_level(self, a0):
8983  """set_check_level(Residue self, IMP::CheckLevel a0)"""
8984  return _IMP_atom.Residue_set_check_level(self, a0)
8985 
8986 
8987  def add_to_derivative(self, a0, a1, a2):
8988  """add_to_derivative(Residue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
8989  return _IMP_atom.Residue_add_to_derivative(self, a0, a1, a2)
8990 
8991 
8992  def set_is_optimized(self, a0, a1):
8993  """set_is_optimized(Residue self, FloatKey a0, bool a1)"""
8994  return _IMP_atom.Residue_set_is_optimized(self, a0, a1)
8995 
8996 
8997  def get_is_optimized(self, a0):
8998  """get_is_optimized(Residue self, FloatKey a0) -> bool"""
8999  return _IMP_atom.Residue_get_is_optimized(self, a0)
9000 
9001 
9002  def get_check_level(self):
9003  """get_check_level(Residue self) -> IMP::CheckLevel"""
9004  return _IMP_atom.Residue_get_check_level(self)
9005 
9006 
9007  def __eq__(self, *args):
9008  """
9009  __eq__(Residue self, Residue o) -> bool
9010  __eq__(Residue self, Particle d) -> bool
9011  """
9012  return _IMP_atom.Residue___eq__(self, *args)
9013 
9014 
9015  def __ne__(self, *args):
9016  """
9017  __ne__(Residue self, Residue o) -> bool
9018  __ne__(Residue self, Particle d) -> bool
9019  """
9020  return _IMP_atom.Residue___ne__(self, *args)
9021 
9022 
9023  def __le__(self, *args):
9024  """
9025  __le__(Residue self, Residue o) -> bool
9026  __le__(Residue self, Particle d) -> bool
9027  """
9028  return _IMP_atom.Residue___le__(self, *args)
9029 
9030 
9031  def __lt__(self, *args):
9032  """
9033  __lt__(Residue self, Residue o) -> bool
9034  __lt__(Residue self, Particle d) -> bool
9035  """
9036  return _IMP_atom.Residue___lt__(self, *args)
9037 
9038 
9039  def __ge__(self, *args):
9040  """
9041  __ge__(Residue self, Residue o) -> bool
9042  __ge__(Residue self, Particle d) -> bool
9043  """
9044  return _IMP_atom.Residue___ge__(self, *args)
9045 
9046 
9047  def __gt__(self, *args):
9048  """
9049  __gt__(Residue self, Residue o) -> bool
9050  __gt__(Residue self, Particle d) -> bool
9051  """
9052  return _IMP_atom.Residue___gt__(self, *args)
9053 
9054 
9055  def __hash__(self):
9056  """__hash__(Residue self) -> std::size_t"""
9057  return _IMP_atom.Residue___hash__(self)
9058 
9059 
9060  def __str__(self):
9061  """__str__(Residue self) -> std::string"""
9062  return _IMP_atom.Residue___str__(self)
9063 
9064 
9065  def __repr__(self):
9066  """__repr__(Residue self) -> std::string"""
9067  return _IMP_atom.Residue___repr__(self)
9068 
9069  __swig_destroy__ = _IMP_atom.delete_Residue
9070  __del__ = lambda self: None
9071 Residue_swigregister = _IMP_atom.Residue_swigregister
9072 Residue_swigregister(Residue)
9073 UNK = cvar.UNK
9074 GLY = cvar.GLY
9075 ALA = cvar.ALA
9076 VAL = cvar.VAL
9077 LEU = cvar.LEU
9078 ILE = cvar.ILE
9079 SER = cvar.SER
9080 THR = cvar.THR
9081 CYS = cvar.CYS
9082 MET = cvar.MET
9083 PRO = cvar.PRO
9084 ASP = cvar.ASP
9085 ASN = cvar.ASN
9086 GLU = cvar.GLU
9087 GLN = cvar.GLN
9088 LYS = cvar.LYS
9089 ARG = cvar.ARG
9090 HIS = cvar.HIS
9091 PHE = cvar.PHE
9092 TYR = cvar.TYR
9093 TRP = cvar.TRP
9094 ACE = cvar.ACE
9095 NH2 = cvar.NH2
9096 ADE = cvar.ADE
9097 URA = cvar.URA
9098 CYT = cvar.CYT
9099 GUA = cvar.GUA
9100 THY = cvar.THY
9101 DADE = cvar.DADE
9102 DURA = cvar.DURA
9103 DCYT = cvar.DCYT
9104 DGUA = cvar.DGUA
9105 DTHY = cvar.DTHY
9106 HOH = cvar.HOH
9107 HEME = cvar.HEME
9108 
9109 def Residue_setup_particle(*args):
9110  """
9111  setup_particle(Model m, ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
9112  setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
9113  setup_particle(Model m, ParticleIndex pi, ResidueType t, int index) -> Residue
9114  setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
9115  setup_particle(Model m, ParticleIndex pi, ResidueType t) -> Residue
9116  setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
9117  setup_particle(Model m, ParticleIndex pi, Residue other) -> Residue
9118  Residue_setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
9119  """
9120  return _IMP_atom.Residue_setup_particle(*args)
9121 
9122 def Residue_get_is_setup(*args):
9123  """
9124  get_is_setup(_ParticleAdaptor p) -> bool
9125  Residue_get_is_setup(Model m, ParticleIndex pi) -> bool
9126  """
9127  return _IMP_atom.Residue_get_is_setup(*args)
9128 
9129 def Residue_get_index_key():
9130  """Residue_get_index_key() -> IntKey"""
9131  return _IMP_atom.Residue_get_index_key()
9132 
9133 def Residue_get_residue_type_key():
9134  """Residue_get_residue_type_key() -> IntKey"""
9135  return _IMP_atom.Residue_get_residue_type_key()
9136 
9137 def Residue_get_insertion_code_key():
9138  """Residue_get_insertion_code_key() -> IntKey"""
9139  return _IMP_atom.Residue_get_insertion_code_key()
9140 
9141 
9142 def get_next_residue(rd):
9143  """get_next_residue(Residue rd) -> Hierarchy"""
9144  return _IMP_atom.get_next_residue(rd)
9145 
9146 def get_previous_residue(rd):
9147  """get_previous_residue(Residue rd) -> Hierarchy"""
9148  return _IMP_atom.get_previous_residue(rd)
9149 
9150 def get_one_letter_code(c):
9151  """get_one_letter_code(ResidueType c) -> char"""
9152  return _IMP_atom.get_one_letter_code(c)
9153 BALLS = _IMP_atom.BALLS
9154 DENSITIES = _IMP_atom.DENSITIES
9155 class Representation(Hierarchy):
9156  """Proxy of C++ IMP::atom::Representation class."""
9157 
9158  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
9159 
9160  def setup_particle(*args):
9161  """
9162  setup_particle(Model m, ParticleIndex pi) -> Representation
9163  setup_particle(_ParticleAdaptor decorator) -> Representation
9164  setup_particle(Model m, ParticleIndex pi, double resolution) -> Representation
9165  setup_particle(_ParticleAdaptor decorator, double resolution) -> Representation
9166  setup_particle(Model m, ParticleIndex pi, Representation other) -> Representation
9167  setup_particle(_ParticleAdaptor decorator, Representation other) -> Representation
9168  """
9169  return _IMP_atom.Representation_setup_particle(*args)
9170 
9171  setup_particle = staticmethod(setup_particle)
9172 
9173  def __init__(self, *args):
9174  """
9175  __init__(IMP::atom::Representation self) -> Representation
9176  __init__(IMP::atom::Representation self, Model m, ParticleIndex id) -> Representation
9177  __init__(IMP::atom::Representation self, _ParticleAdaptor d) -> Representation
9178  """
9179  this = _IMP_atom.new_Representation(*args)
9180  try:
9181  self.this.append(this)
9182  except __builtin__.Exception:
9183  self.this = this
9184 
9185  def show(self, *args):
9186  """
9187  show(Representation self, _ostream out)
9188  show(Representation self)
9189  """
9190  return _IMP_atom.Representation_show(self, *args)
9191 
9192 
9193  def get_is_setup(*args):
9194  """
9195  get_is_setup(_ParticleAdaptor p) -> bool
9196  get_is_setup(Model m, ParticleIndex pi) -> bool
9197  """
9198  return _IMP_atom.Representation_get_is_setup(*args)
9199 
9200  get_is_setup = staticmethod(get_is_setup)
9201 
9202  def get_representation(self, *args):
9203  """
9204  get_representation(Representation self, double resolution, IMP::atom::RepresentationType type) -> Hierarchy
9205  get_representation(Representation self, double resolution) -> Hierarchy
9206  """
9207  return _IMP_atom.Representation_get_representation(self, *args)
9208 
9209 
9210  def get_representations(self, *args):
9211  """
9212  get_representations(Representation self, IMP::atom::RepresentationType type) -> IMP::atom::Hierarchies
9213  get_representations(Representation self) -> IMP::atom::Hierarchies
9214  """
9215  return _IMP_atom.Representation_get_representations(self, *args)
9216 
9217 
9218  def add_representation(self, *args):
9219  """
9220  add_representation(Representation self, _ParticleIndexAdaptor rep, IMP::atom::RepresentationType type, double resolution=-1)
9221  add_representation(Representation self, _ParticleIndexAdaptor rep, IMP::atom::RepresentationType type)
9222  add_representation(Representation self, _ParticleIndexAdaptor rep)
9223  """
9224  return _IMP_atom.Representation_add_representation(self, *args)
9225 
9226 
9227  def get_resolutions(self, *args):
9228  """
9229  get_resolutions(Representation self, IMP::atom::RepresentationType type) -> IMP::Floats
9230  get_resolutions(Representation self) -> IMP::Floats
9231  """
9232  return _IMP_atom.Representation_get_resolutions(self, *args)
9233 
9234 
9235  def update_parents(self):
9236  """update_parents(Representation self)"""
9237  return _IMP_atom.Representation_update_parents(self)
9238 
9239 
9240  def add_attribute(self, *args):
9241  """
9242  add_attribute(Representation self, FloatKey k, IMP::Float v, bool opt)
9243  add_attribute(Representation self, FloatKey a0, IMP::Float a1)
9244  add_attribute(Representation self, IntKey a0, IMP::Int a1)
9245  add_attribute(Representation self, StringKey a0, IMP::String a1)
9246  add_attribute(Representation self, ParticleIndexKey a0, Particle a1)
9247  add_attribute(Representation self, ObjectKey a0, Object a1)
9248  """
9249  return _IMP_atom.Representation_add_attribute(self, *args)
9250 
9251 
9252  def get_value(self, *args):
9253  """
9254  get_value(Representation self, FloatKey a0) -> IMP::Float
9255  get_value(Representation self, IntKey a0) -> IMP::Int
9256  get_value(Representation self, StringKey a0) -> IMP::String
9257  get_value(Representation self, ParticleIndexKey a0) -> Particle
9258  get_value(Representation self, ObjectKey a0) -> Object
9259  """
9260  return _IMP_atom.Representation_get_value(self, *args)
9261 
9262 
9263  def set_value(self, *args):
9264  """
9265  set_value(Representation self, FloatKey a0, IMP::Float a1)
9266  set_value(Representation self, IntKey a0, IMP::Int a1)
9267  set_value(Representation self, StringKey a0, IMP::String a1)
9268  set_value(Representation self, ParticleIndexKey a0, Particle a1)
9269  set_value(Representation self, ObjectKey a0, Object a1)
9270  """
9271  return _IMP_atom.Representation_set_value(self, *args)
9272 
9273 
9274  def remove_attribute(self, *args):
9275  """
9276  remove_attribute(Representation self, FloatKey a0)
9277  remove_attribute(Representation self, IntKey a0)
9278  remove_attribute(Representation self, StringKey a0)
9279  remove_attribute(Representation self, ParticleIndexKey a0)
9280  remove_attribute(Representation self, ObjectKey a0)
9281  """
9282  return _IMP_atom.Representation_remove_attribute(self, *args)
9283 
9284 
9285  def has_attribute(self, *args):
9286  """
9287  has_attribute(Representation self, FloatKey a0) -> bool
9288  has_attribute(Representation self, IntKey a0) -> bool
9289  has_attribute(Representation self, StringKey a0) -> bool
9290  has_attribute(Representation self, ParticleIndexKey a0) -> bool
9291  has_attribute(Representation self, ObjectKey a0) -> bool
9292  """
9293  return _IMP_atom.Representation_has_attribute(self, *args)
9294 
9295 
9296  def get_derivative(self, a0):
9297  """get_derivative(Representation self, FloatKey a0) -> double"""
9298  return _IMP_atom.Representation_get_derivative(self, a0)
9299 
9300 
9301  def get_name(self):
9302  """get_name(Representation self) -> std::string"""
9303  return _IMP_atom.Representation_get_name(self)
9304 
9305 
9306  def clear_caches(self):
9307  """clear_caches(Representation self)"""
9308  return _IMP_atom.Representation_clear_caches(self)
9309 
9310 
9311  def set_name(self, a0):
9312  """set_name(Representation self, std::string a0)"""
9313  return _IMP_atom.Representation_set_name(self, a0)
9314 
9315 
9316  def set_check_level(self, a0):
9317  """set_check_level(Representation self, IMP::CheckLevel a0)"""
9318  return _IMP_atom.Representation_set_check_level(self, a0)
9319 
9320 
9321  def add_to_derivative(self, a0, a1, a2):
9322  """add_to_derivative(Representation self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
9323  return _IMP_atom.Representation_add_to_derivative(self, a0, a1, a2)
9324 
9325 
9326  def set_is_optimized(self, a0, a1):
9327  """set_is_optimized(Representation self, FloatKey a0, bool a1)"""
9328  return _IMP_atom.Representation_set_is_optimized(self, a0, a1)
9329 
9330 
9331  def get_is_optimized(self, a0):
9332  """get_is_optimized(Representation self, FloatKey a0) -> bool"""
9333  return _IMP_atom.Representation_get_is_optimized(self, a0)
9334 
9335 
9336  def get_check_level(self):
9337  """get_check_level(Representation self) -> IMP::CheckLevel"""
9338  return _IMP_atom.Representation_get_check_level(self)
9339 
9340 
9341  def __eq__(self, *args):
9342  """
9343  __eq__(Representation self, Representation o) -> bool
9344  __eq__(Representation self, Particle d) -> bool
9345  """
9346  return _IMP_atom.Representation___eq__(self, *args)
9347 
9348 
9349  def __ne__(self, *args):
9350  """
9351  __ne__(Representation self, Representation o) -> bool
9352  __ne__(Representation self, Particle d) -> bool
9353  """
9354  return _IMP_atom.Representation___ne__(self, *args)
9355 
9356 
9357  def __le__(self, *args):
9358  """
9359  __le__(Representation self, Representation o) -> bool
9360  __le__(Representation self, Particle d) -> bool
9361  """
9362  return _IMP_atom.Representation___le__(self, *args)
9363 
9364 
9365  def __lt__(self, *args):
9366  """
9367  __lt__(Representation self, Representation o) -> bool
9368  __lt__(Representation self, Particle d) -> bool
9369  """
9370  return _IMP_atom.Representation___lt__(self, *args)
9371 
9372 
9373  def __ge__(self, *args):
9374  """
9375  __ge__(Representation self, Representation o) -> bool
9376  __ge__(Representation self, Particle d) -> bool
9377  """
9378  return _IMP_atom.Representation___ge__(self, *args)
9379 
9380 
9381  def __gt__(self, *args):
9382  """
9383  __gt__(Representation self, Representation o) -> bool
9384  __gt__(Representation self, Particle d) -> bool
9385  """
9386  return _IMP_atom.Representation___gt__(self, *args)
9387 
9388 
9389  def __hash__(self):
9390  """__hash__(Representation self) -> std::size_t"""
9391  return _IMP_atom.Representation___hash__(self)
9392 
9393 
9394  def __str__(self):
9395  """__str__(Representation self) -> std::string"""
9396  return _IMP_atom.Representation___str__(self)
9397 
9398 
9399  def __repr__(self):
9400  """__repr__(Representation self) -> std::string"""
9401  return _IMP_atom.Representation___repr__(self)
9402 
9403  __swig_destroy__ = _IMP_atom.delete_Representation
9404  __del__ = lambda self: None
9405 Representation_swigregister = _IMP_atom.Representation_swigregister
9406 Representation_swigregister(Representation)
9407 ALL_RESOLUTIONS = cvar.ALL_RESOLUTIONS
9408 
9409 def Representation_setup_particle(*args):
9410  """
9411  setup_particle(Model m, ParticleIndex pi) -> Representation
9412  setup_particle(_ParticleAdaptor decorator) -> Representation
9413  setup_particle(Model m, ParticleIndex pi, double resolution) -> Representation
9414  setup_particle(_ParticleAdaptor decorator, double resolution) -> Representation
9415  setup_particle(Model m, ParticleIndex pi, Representation other) -> Representation
9416  Representation_setup_particle(_ParticleAdaptor decorator, Representation other) -> Representation
9417  """
9418  return _IMP_atom.Representation_setup_particle(*args)
9419 
9420 def Representation_get_is_setup(*args):
9421  """
9422  get_is_setup(_ParticleAdaptor p) -> bool
9423  Representation_get_is_setup(Model m, ParticleIndex pi) -> bool
9424  """
9425  return _IMP_atom.Representation_get_is_setup(*args)
9426 
9427 
9428 def get_resolution(*args):
9429  """
9430  get_resolution(Model m, ParticleIndex pi) -> double
9431  get_resolution(Hierarchy h) -> double
9432  """
9433  return _IMP_atom.get_resolution(*args)
9434 
9435 def get_representation(h, nothrow=False):
9436  """
9437  get_representation(Hierarchy h, bool nothrow=False) -> Representation
9438  get_representation(Hierarchy h) -> Representation
9439  """
9440  return _IMP_atom.get_representation(h, nothrow)
9441 
9442 def show_with_representations(*args):
9443  """
9444  show_with_representations(Hierarchy h, _ostream out)
9445  show_with_representations(Hierarchy h)
9446  """
9447  return _IMP_atom.show_with_representations(*args)
9448 class State(Hierarchy):
9449  """Proxy of C++ IMP::atom::State class."""
9450 
9451  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
9452 
9453  def setup_particle(*args):
9454  """
9455  setup_particle(Model m, ParticleIndex pi, unsigned int index) -> State
9456  setup_particle(_ParticleAdaptor decorator, unsigned int index) -> State
9457  setup_particle(Model m, ParticleIndex pi, State other) -> State
9458  setup_particle(_ParticleAdaptor decorator, State other) -> State
9459  """
9460  return _IMP_atom.State_setup_particle(*args)
9461 
9462  setup_particle = staticmethod(setup_particle)
9463 
9464  def __init__(self, *args):
9465  """
9466  __init__(IMP::atom::State self) -> State
9467  __init__(IMP::atom::State self, Model m, ParticleIndex id) -> State
9468  __init__(IMP::atom::State self, _ParticleAdaptor d) -> State
9469  """
9470  this = _IMP_atom.new_State(*args)
9471  try:
9472  self.this.append(this)
9473  except __builtin__.Exception:
9474  self.this = this
9475 
9476  def show(self, *args):
9477  """
9478  show(State self, _ostream out)
9479  show(State self)
9480  """
9481  return _IMP_atom.State_show(self, *args)
9482 
9483 
9484  def get_is_setup(*args):
9485  """
9486  get_is_setup(_ParticleAdaptor p) -> bool
9487  get_is_setup(Model m, ParticleIndex pi) -> bool
9488  """
9489  return _IMP_atom.State_get_is_setup(*args)
9490 
9491  get_is_setup = staticmethod(get_is_setup)
9492 
9493  def get_state_index(self):
9494  """get_state_index(State self) -> unsigned int"""
9495  return _IMP_atom.State_get_state_index(self)
9496 
9497 
9498  def add_attribute(self, *args):
9499  """
9500  add_attribute(State self, FloatKey k, IMP::Float v, bool opt)
9501  add_attribute(State self, FloatKey a0, IMP::Float a1)
9502  add_attribute(State self, IntKey a0, IMP::Int a1)
9503  add_attribute(State self, StringKey a0, IMP::String a1)
9504  add_attribute(State self, ParticleIndexKey a0, Particle a1)
9505  add_attribute(State self, ObjectKey a0, Object a1)
9506  """
9507  return _IMP_atom.State_add_attribute(self, *args)
9508 
9509 
9510  def get_value(self, *args):
9511  """
9512  get_value(State self, FloatKey a0) -> IMP::Float
9513  get_value(State self, IntKey a0) -> IMP::Int
9514  get_value(State self, StringKey a0) -> IMP::String
9515  get_value(State self, ParticleIndexKey a0) -> Particle
9516  get_value(State self, ObjectKey a0) -> Object
9517  """
9518  return _IMP_atom.State_get_value(self, *args)
9519 
9520 
9521  def set_value(self, *args):
9522  """
9523  set_value(State self, FloatKey a0, IMP::Float a1)
9524  set_value(State self, IntKey a0, IMP::Int a1)
9525  set_value(State self, StringKey a0, IMP::String a1)
9526  set_value(State self, ParticleIndexKey a0, Particle a1)
9527  set_value(State self, ObjectKey a0, Object a1)
9528  """
9529  return _IMP_atom.State_set_value(self, *args)
9530 
9531 
9532  def remove_attribute(self, *args):
9533  """
9534  remove_attribute(State self, FloatKey a0)
9535  remove_attribute(State self, IntKey a0)
9536  remove_attribute(State self, StringKey a0)
9537  remove_attribute(State self, ParticleIndexKey a0)
9538  remove_attribute(State self, ObjectKey a0)
9539  """
9540  return _IMP_atom.State_remove_attribute(self, *args)
9541 
9542 
9543  def has_attribute(self, *args):
9544  """
9545  has_attribute(State self, FloatKey a0) -> bool
9546  has_attribute(State self, IntKey a0) -> bool
9547  has_attribute(State self, StringKey a0) -> bool
9548  has_attribute(State self, ParticleIndexKey a0) -> bool
9549  has_attribute(State self, ObjectKey a0) -> bool
9550  """
9551  return _IMP_atom.State_has_attribute(self, *args)
9552 
9553 
9554  def get_derivative(self, a0):
9555  """get_derivative(State self, FloatKey a0) -> double"""
9556  return _IMP_atom.State_get_derivative(self, a0)
9557 
9558 
9559  def get_name(self):
9560  """get_name(State self) -> std::string"""
9561  return _IMP_atom.State_get_name(self)
9562 
9563 
9564  def clear_caches(self):
9565  """clear_caches(State self)"""
9566  return _IMP_atom.State_clear_caches(self)
9567 
9568 
9569  def set_name(self, a0):
9570  """set_name(State self, std::string a0)"""
9571  return _IMP_atom.State_set_name(self, a0)
9572 
9573 
9574  def set_check_level(self, a0):
9575  """set_check_level(State self, IMP::CheckLevel a0)"""
9576  return _IMP_atom.State_set_check_level(self, a0)
9577 
9578 
9579  def add_to_derivative(self, a0, a1, a2):
9580  """add_to_derivative(State self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
9581  return _IMP_atom.State_add_to_derivative(self, a0, a1, a2)
9582 
9583 
9584  def set_is_optimized(self, a0, a1):
9585  """set_is_optimized(State self, FloatKey a0, bool a1)"""
9586  return _IMP_atom.State_set_is_optimized(self, a0, a1)
9587 
9588 
9589  def get_is_optimized(self, a0):
9590  """get_is_optimized(State self, FloatKey a0) -> bool"""
9591  return _IMP_atom.State_get_is_optimized(self, a0)
9592 
9593 
9594  def get_check_level(self):
9595  """get_check_level(State self) -> IMP::CheckLevel"""
9596  return _IMP_atom.State_get_check_level(self)
9597 
9598 
9599  def __eq__(self, *args):
9600  """
9601  __eq__(State self, State o) -> bool
9602  __eq__(State self, Particle d) -> bool
9603  """
9604  return _IMP_atom.State___eq__(self, *args)
9605 
9606 
9607  def __ne__(self, *args):
9608  """
9609  __ne__(State self, State o) -> bool
9610  __ne__(State self, Particle d) -> bool
9611  """
9612  return _IMP_atom.State___ne__(self, *args)
9613 
9614 
9615  def __le__(self, *args):
9616  """
9617  __le__(State self, State o) -> bool
9618  __le__(State self, Particle d) -> bool
9619  """
9620  return _IMP_atom.State___le__(self, *args)
9621 
9622 
9623  def __lt__(self, *args):
9624  """
9625  __lt__(State self, State o) -> bool
9626  __lt__(State self, Particle d) -> bool
9627  """
9628  return _IMP_atom.State___lt__(self, *args)
9629 
9630 
9631  def __ge__(self, *args):
9632  """
9633  __ge__(State self, State o) -> bool
9634  __ge__(State self, Particle d) -> bool
9635  """
9636  return _IMP_atom.State___ge__(self, *args)
9637 
9638 
9639  def __gt__(self, *args):
9640  """
9641  __gt__(State self, State o) -> bool
9642  __gt__(State self, Particle d) -> bool
9643  """
9644  return _IMP_atom.State___gt__(self, *args)
9645 
9646 
9647  def __hash__(self):
9648  """__hash__(State self) -> std::size_t"""
9649  return _IMP_atom.State___hash__(self)
9650 
9651 
9652  def __str__(self):
9653  """__str__(State self) -> std::string"""
9654  return _IMP_atom.State___str__(self)
9655 
9656 
9657  def __repr__(self):
9658  """__repr__(State self) -> std::string"""
9659  return _IMP_atom.State___repr__(self)
9660 
9661  __swig_destroy__ = _IMP_atom.delete_State
9662  __del__ = lambda self: None
9663 State_swigregister = _IMP_atom.State_swigregister
9664 State_swigregister(State)
9665 
9666 def State_setup_particle(*args):
9667  """
9668  setup_particle(Model m, ParticleIndex pi, unsigned int index) -> State
9669  setup_particle(_ParticleAdaptor decorator, unsigned int index) -> State
9670  setup_particle(Model m, ParticleIndex pi, State other) -> State
9671  State_setup_particle(_ParticleAdaptor decorator, State other) -> State
9672  """
9673  return _IMP_atom.State_setup_particle(*args)
9674 
9675 def State_get_is_setup(*args):
9676  """
9677  get_is_setup(_ParticleAdaptor p) -> bool
9678  State_get_is_setup(Model m, ParticleIndex pi) -> bool
9679  """
9680  return _IMP_atom.State_get_is_setup(*args)
9681 
9682 
9683 def get_state_index(h):
9684  """get_state_index(Hierarchy h) -> int"""
9685  return _IMP_atom.get_state_index(h)
9686 
9687 def get_phi_dihedral_atoms(rd):
9688  """get_phi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
9689  return _IMP_atom.get_phi_dihedral_atoms(rd)
9690 
9691 def get_psi_dihedral_atoms(rd):
9692  """get_psi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
9693  return _IMP_atom.get_psi_dihedral_atoms(rd)
9694 class Molecule(Hierarchy):
9695  """Proxy of C++ IMP::atom::Molecule class."""
9696 
9697  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
9698 
9699  def __init__(self, *args):
9700  """
9701  __init__(IMP::atom::Molecule self) -> Molecule
9702  __init__(IMP::atom::Molecule self, Model m, ParticleIndex id) -> Molecule
9703  __init__(IMP::atom::Molecule self, _ParticleAdaptor d) -> Molecule
9704  """
9705  this = _IMP_atom.new_Molecule(*args)
9706  try:
9707  self.this.append(this)
9708  except __builtin__.Exception:
9709  self.this = this
9710 
9711  def show(self, *args):
9712  """
9713  show(Molecule self, _ostream out)
9714  show(Molecule self)
9715  """
9716  return _IMP_atom.Molecule_show(self, *args)
9717 
9718 
9719  def setup_particle(*args):
9720  """
9721  setup_particle(Model m, ParticleIndex pi) -> Molecule
9722  setup_particle(_ParticleAdaptor decorator) -> Molecule
9723  setup_particle(Model m, ParticleIndex pi, Molecule other) -> Molecule
9724  setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
9725  """
9726  return _IMP_atom.Molecule_setup_particle(*args)
9727 
9728  setup_particle = staticmethod(setup_particle)
9729 
9730  def get_is_setup(*args):
9731  """
9732  get_is_setup(_ParticleAdaptor p) -> bool
9733  get_is_setup(Model m, ParticleIndex pi) -> bool
9734  """
9735  return _IMP_atom.Molecule_get_is_setup(*args)
9736 
9737  get_is_setup = staticmethod(get_is_setup)
9738 
9739  def add_attribute(self, *args):
9740  """
9741  add_attribute(Molecule self, FloatKey k, IMP::Float v, bool opt)
9742  add_attribute(Molecule self, FloatKey a0, IMP::Float a1)
9743  add_attribute(Molecule self, IntKey a0, IMP::Int a1)
9744  add_attribute(Molecule self, StringKey a0, IMP::String a1)
9745  add_attribute(Molecule self, ParticleIndexKey a0, Particle a1)
9746  add_attribute(Molecule self, ObjectKey a0, Object a1)
9747  """
9748  return _IMP_atom.Molecule_add_attribute(self, *args)
9749 
9750 
9751  def get_value(self, *args):
9752  """
9753  get_value(Molecule self, FloatKey a0) -> IMP::Float
9754  get_value(Molecule self, IntKey a0) -> IMP::Int
9755  get_value(Molecule self, StringKey a0) -> IMP::String
9756  get_value(Molecule self, ParticleIndexKey a0) -> Particle
9757  get_value(Molecule self, ObjectKey a0) -> Object
9758  """
9759  return _IMP_atom.Molecule_get_value(self, *args)
9760 
9761 
9762  def set_value(self, *args):
9763  """
9764  set_value(Molecule self, FloatKey a0, IMP::Float a1)
9765  set_value(Molecule self, IntKey a0, IMP::Int a1)
9766  set_value(Molecule self, StringKey a0, IMP::String a1)
9767  set_value(Molecule self, ParticleIndexKey a0, Particle a1)
9768  set_value(Molecule self, ObjectKey a0, Object a1)
9769  """
9770  return _IMP_atom.Molecule_set_value(self, *args)
9771 
9772 
9773  def remove_attribute(self, *args):
9774  """
9775  remove_attribute(Molecule self, FloatKey a0)
9776  remove_attribute(Molecule self, IntKey a0)
9777  remove_attribute(Molecule self, StringKey a0)
9778  remove_attribute(Molecule self, ParticleIndexKey a0)
9779  remove_attribute(Molecule self, ObjectKey a0)
9780  """
9781  return _IMP_atom.Molecule_remove_attribute(self, *args)
9782 
9783 
9784  def has_attribute(self, *args):
9785  """
9786  has_attribute(Molecule self, FloatKey a0) -> bool
9787  has_attribute(Molecule self, IntKey a0) -> bool
9788  has_attribute(Molecule self, StringKey a0) -> bool
9789  has_attribute(Molecule self, ParticleIndexKey a0) -> bool
9790  has_attribute(Molecule self, ObjectKey a0) -> bool
9791  """
9792  return _IMP_atom.Molecule_has_attribute(self, *args)
9793 
9794 
9795  def get_derivative(self, a0):
9796  """get_derivative(Molecule self, FloatKey a0) -> double"""
9797  return _IMP_atom.Molecule_get_derivative(self, a0)
9798 
9799 
9800  def get_name(self):
9801  """get_name(Molecule self) -> std::string"""
9802  return _IMP_atom.Molecule_get_name(self)
9803 
9804 
9805  def clear_caches(self):
9806  """clear_caches(Molecule self)"""
9807  return _IMP_atom.Molecule_clear_caches(self)
9808 
9809 
9810  def set_name(self, a0):
9811  """set_name(Molecule self, std::string a0)"""
9812  return _IMP_atom.Molecule_set_name(self, a0)
9813 
9814 
9815  def set_check_level(self, a0):
9816  """set_check_level(Molecule self, IMP::CheckLevel a0)"""
9817  return _IMP_atom.Molecule_set_check_level(self, a0)
9818 
9819 
9820  def add_to_derivative(self, a0, a1, a2):
9821  """add_to_derivative(Molecule self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
9822  return _IMP_atom.Molecule_add_to_derivative(self, a0, a1, a2)
9823 
9824 
9825  def set_is_optimized(self, a0, a1):
9826  """set_is_optimized(Molecule self, FloatKey a0, bool a1)"""
9827  return _IMP_atom.Molecule_set_is_optimized(self, a0, a1)
9828 
9829 
9830  def get_is_optimized(self, a0):
9831  """get_is_optimized(Molecule self, FloatKey a0) -> bool"""
9832  return _IMP_atom.Molecule_get_is_optimized(self, a0)
9833 
9834 
9835  def get_check_level(self):
9836  """get_check_level(Molecule self) -> IMP::CheckLevel"""
9837  return _IMP_atom.Molecule_get_check_level(self)
9838 
9839 
9840  def __eq__(self, *args):
9841  """
9842  __eq__(Molecule self, Molecule o) -> bool
9843  __eq__(Molecule self, Particle d) -> bool
9844  """
9845  return _IMP_atom.Molecule___eq__(self, *args)
9846 
9847 
9848  def __ne__(self, *args):
9849  """
9850  __ne__(Molecule self, Molecule o) -> bool
9851  __ne__(Molecule self, Particle d) -> bool
9852  """
9853  return _IMP_atom.Molecule___ne__(self, *args)
9854 
9855 
9856  def __le__(self, *args):
9857  """
9858  __le__(Molecule self, Molecule o) -> bool
9859  __le__(Molecule self, Particle d) -> bool
9860  """
9861  return _IMP_atom.Molecule___le__(self, *args)
9862 
9863 
9864  def __lt__(self, *args):
9865  """
9866  __lt__(Molecule self, Molecule o) -> bool
9867  __lt__(Molecule self, Particle d) -> bool
9868  """
9869  return _IMP_atom.Molecule___lt__(self, *args)
9870 
9871 
9872  def __ge__(self, *args):
9873  """
9874  __ge__(Molecule self, Molecule o) -> bool
9875  __ge__(Molecule self, Particle d) -> bool
9876  """
9877  return _IMP_atom.Molecule___ge__(self, *args)
9878 
9879 
9880  def __gt__(self, *args):
9881  """
9882  __gt__(Molecule self, Molecule o) -> bool
9883  __gt__(Molecule self, Particle d) -> bool
9884  """
9885  return _IMP_atom.Molecule___gt__(self, *args)
9886 
9887 
9888  def __hash__(self):
9889  """__hash__(Molecule self) -> std::size_t"""
9890  return _IMP_atom.Molecule___hash__(self)
9891 
9892 
9893  def __str__(self):
9894  """__str__(Molecule self) -> std::string"""
9895  return _IMP_atom.Molecule___str__(self)
9896 
9897 
9898  def __repr__(self):
9899  """__repr__(Molecule self) -> std::string"""
9900  return _IMP_atom.Molecule___repr__(self)
9901 
9902  __swig_destroy__ = _IMP_atom.delete_Molecule
9903  __del__ = lambda self: None
9904 Molecule_swigregister = _IMP_atom.Molecule_swigregister
9905 Molecule_swigregister(Molecule)
9906 
9907 def Molecule_setup_particle(*args):
9908  """
9909  setup_particle(Model m, ParticleIndex pi) -> Molecule
9910  setup_particle(_ParticleAdaptor decorator) -> Molecule
9911  setup_particle(Model m, ParticleIndex pi, Molecule other) -> Molecule
9912  Molecule_setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
9913  """
9914  return _IMP_atom.Molecule_setup_particle(*args)
9915 
9916 def Molecule_get_is_setup(*args):
9917  """
9918  get_is_setup(_ParticleAdaptor p) -> bool
9919  Molecule_get_is_setup(Model m, ParticleIndex pi) -> bool
9920  """
9921  return _IMP_atom.Molecule_get_is_setup(*args)
9922 
9923 
9924 def get_molecule_name(h):
9925  """get_molecule_name(Hierarchy h) -> std::string"""
9926  return _IMP_atom.get_molecule_name(h)
9927 class Copy(Molecule):
9928  """Proxy of C++ IMP::atom::Copy class."""
9929 
9930  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
9931 
9932  def get_copy_index_key():
9933  """get_copy_index_key() -> IntKey"""
9934  return _IMP_atom.Copy_get_copy_index_key()
9935 
9936  get_copy_index_key = staticmethod(get_copy_index_key)
9937 
9938  def __init__(self, *args):
9939  """
9940  __init__(IMP::atom::Copy self) -> Copy
9941  __init__(IMP::atom::Copy self, Model m, ParticleIndex id) -> Copy
9942  __init__(IMP::atom::Copy self, _ParticleAdaptor d) -> Copy
9943  """
9944  this = _IMP_atom.new_Copy(*args)
9945  try:
9946  self.this.append(this)
9947  except __builtin__.Exception:
9948  self.this = this
9949 
9950  def show(self, *args):
9951  """
9952  show(Copy self, _ostream out)
9953  show(Copy self)
9954  """
9955  return _IMP_atom.Copy_show(self, *args)
9956 
9957 
9958  def setup_particle(*args):
9959  """
9960  setup_particle(Model m, ParticleIndex pi, IMP::Int number) -> Copy
9961  setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
9962  """
9963  return _IMP_atom.Copy_setup_particle(*args)
9964 
9965  setup_particle = staticmethod(setup_particle)
9966 
9967  def get_is_setup(*args):
9968  """
9969  get_is_setup(_ParticleAdaptor p) -> bool
9970  get_is_setup(Model m, ParticleIndex pi) -> bool
9971  """
9972  return _IMP_atom.Copy_get_is_setup(*args)
9973 
9974  get_is_setup = staticmethod(get_is_setup)
9975 
9976  def get_copy_index(self):
9977  """get_copy_index(Copy self) -> int"""
9978  return _IMP_atom.Copy_get_copy_index(self)
9979 
9980 
9981  def add_attribute(self, *args):
9982  """
9983  add_attribute(Copy self, FloatKey k, IMP::Float v, bool opt)
9984  add_attribute(Copy self, FloatKey a0, IMP::Float a1)
9985  add_attribute(Copy self, IntKey a0, IMP::Int a1)
9986  add_attribute(Copy self, StringKey a0, IMP::String a1)
9987  add_attribute(Copy self, ParticleIndexKey a0, Particle a1)
9988  add_attribute(Copy self, ObjectKey a0, Object a1)
9989  """
9990  return _IMP_atom.Copy_add_attribute(self, *args)
9991 
9992 
9993  def get_value(self, *args):
9994  """
9995  get_value(Copy self, FloatKey a0) -> IMP::Float
9996  get_value(Copy self, IntKey a0) -> IMP::Int
9997  get_value(Copy self, StringKey a0) -> IMP::String
9998  get_value(Copy self, ParticleIndexKey a0) -> Particle
9999  get_value(Copy self, ObjectKey a0) -> Object
10000  """
10001  return _IMP_atom.Copy_get_value(self, *args)
10002 
10003 
10004  def set_value(self, *args):
10005  """
10006  set_value(Copy self, FloatKey a0, IMP::Float a1)
10007  set_value(Copy self, IntKey a0, IMP::Int a1)
10008  set_value(Copy self, StringKey a0, IMP::String a1)
10009  set_value(Copy self, ParticleIndexKey a0, Particle a1)
10010  set_value(Copy self, ObjectKey a0, Object a1)
10011  """
10012  return _IMP_atom.Copy_set_value(self, *args)
10013 
10014 
10015  def remove_attribute(self, *args):
10016  """
10017  remove_attribute(Copy self, FloatKey a0)
10018  remove_attribute(Copy self, IntKey a0)
10019  remove_attribute(Copy self, StringKey a0)
10020  remove_attribute(Copy self, ParticleIndexKey a0)
10021  remove_attribute(Copy self, ObjectKey a0)
10022  """
10023  return _IMP_atom.Copy_remove_attribute(self, *args)
10024 
10025 
10026  def has_attribute(self, *args):
10027  """
10028  has_attribute(Copy self, FloatKey a0) -> bool
10029  has_attribute(Copy self, IntKey a0) -> bool
10030  has_attribute(Copy self, StringKey a0) -> bool
10031  has_attribute(Copy self, ParticleIndexKey a0) -> bool
10032  has_attribute(Copy self, ObjectKey a0) -> bool
10033  """
10034  return _IMP_atom.Copy_has_attribute(self, *args)
10035 
10036 
10037  def get_derivative(self, a0):
10038  """get_derivative(Copy self, FloatKey a0) -> double"""
10039  return _IMP_atom.Copy_get_derivative(self, a0)
10040 
10041 
10042  def get_name(self):
10043  """get_name(Copy self) -> std::string"""
10044  return _IMP_atom.Copy_get_name(self)
10045 
10046 
10047  def clear_caches(self):
10048  """clear_caches(Copy self)"""
10049  return _IMP_atom.Copy_clear_caches(self)
10050 
10051 
10052  def set_name(self, a0):
10053  """set_name(Copy self, std::string a0)"""
10054  return _IMP_atom.Copy_set_name(self, a0)
10055 
10056 
10057  def set_check_level(self, a0):
10058  """set_check_level(Copy self, IMP::CheckLevel a0)"""
10059  return _IMP_atom.Copy_set_check_level(self, a0)
10060 
10061 
10062  def add_to_derivative(self, a0, a1, a2):
10063  """add_to_derivative(Copy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
10064  return _IMP_atom.Copy_add_to_derivative(self, a0, a1, a2)
10065 
10066 
10067  def set_is_optimized(self, a0, a1):
10068  """set_is_optimized(Copy self, FloatKey a0, bool a1)"""
10069  return _IMP_atom.Copy_set_is_optimized(self, a0, a1)
10070 
10071 
10072  def get_is_optimized(self, a0):
10073  """get_is_optimized(Copy self, FloatKey a0) -> bool"""
10074  return _IMP_atom.Copy_get_is_optimized(self, a0)
10075 
10076 
10077  def get_check_level(self):
10078  """get_check_level(Copy self) -> IMP::CheckLevel"""
10079  return _IMP_atom.Copy_get_check_level(self)
10080 
10081 
10082  def __eq__(self, *args):
10083  """
10084  __eq__(Copy self, Copy o) -> bool
10085  __eq__(Copy self, Particle d) -> bool
10086  """
10087  return _IMP_atom.Copy___eq__(self, *args)
10088 
10089 
10090  def __ne__(self, *args):
10091  """
10092  __ne__(Copy self, Copy o) -> bool
10093  __ne__(Copy self, Particle d) -> bool
10094  """
10095  return _IMP_atom.Copy___ne__(self, *args)
10096 
10097 
10098  def __le__(self, *args):
10099  """
10100  __le__(Copy self, Copy o) -> bool
10101  __le__(Copy self, Particle d) -> bool
10102  """
10103  return _IMP_atom.Copy___le__(self, *args)
10104 
10105 
10106  def __lt__(self, *args):
10107  """
10108  __lt__(Copy self, Copy o) -> bool
10109  __lt__(Copy self, Particle d) -> bool
10110  """
10111  return _IMP_atom.Copy___lt__(self, *args)
10112 
10113 
10114  def __ge__(self, *args):
10115  """
10116  __ge__(Copy self, Copy o) -> bool
10117  __ge__(Copy self, Particle d) -> bool
10118  """
10119  return _IMP_atom.Copy___ge__(self, *args)
10120 
10121 
10122  def __gt__(self, *args):
10123  """
10124  __gt__(Copy self, Copy o) -> bool
10125  __gt__(Copy self, Particle d) -> bool
10126  """
10127  return _IMP_atom.Copy___gt__(self, *args)
10128 
10129 
10130  def __hash__(self):
10131  """__hash__(Copy self) -> std::size_t"""
10132  return _IMP_atom.Copy___hash__(self)
10133 
10134 
10135  def __str__(self):
10136  """__str__(Copy self) -> std::string"""
10137  return _IMP_atom.Copy___str__(self)
10138 
10139 
10140  def __repr__(self):
10141  """__repr__(Copy self) -> std::string"""
10142  return _IMP_atom.Copy___repr__(self)
10143 
10144  __swig_destroy__ = _IMP_atom.delete_Copy
10145  __del__ = lambda self: None
10146 Copy_swigregister = _IMP_atom.Copy_swigregister
10147 Copy_swigregister(Copy)
10148 
10149 def Copy_get_copy_index_key():
10150  """Copy_get_copy_index_key() -> IntKey"""
10151  return _IMP_atom.Copy_get_copy_index_key()
10152 
10153 def Copy_setup_particle(*args):
10154  """
10155  setup_particle(Model m, ParticleIndex pi, IMP::Int number) -> Copy
10156  Copy_setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
10157  """
10158  return _IMP_atom.Copy_setup_particle(*args)
10159 
10160 def Copy_get_is_setup(*args):
10161  """
10162  get_is_setup(_ParticleAdaptor p) -> bool
10163  Copy_get_is_setup(Model m, ParticleIndex pi) -> bool
10164  """
10165  return _IMP_atom.Copy_get_is_setup(*args)
10166 
10167 
10168 def get_copy_index(h):
10169  """get_copy_index(Hierarchy h) -> int"""
10170  return _IMP_atom.get_copy_index(h)
10171 class Selection(IMP._ParticleIndexesAdaptor):
10172  """Proxy of C++ IMP::atom::Selection class."""
10173 
10174  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
10175  NONE = _IMP_atom.Selection_NONE
10176  C = _IMP_atom.Selection_C
10177  N = _IMP_atom.Selection_N
10178 
10179  def __init__(self, *args):
10180  """
10181  __init__(IMP::atom::Selection self) -> Selection
10182  __init__(IMP::atom::Selection self, Hierarchy h) -> Selection
10183  __init__(IMP::atom::Selection self, Particle h) -> Selection
10184  __init__(IMP::atom::Selection self, Model m, IMP::ParticleIndexes const & pis) -> Selection
10185  __init__(IMP::atom::Selection self, IMP::ParticlesTemp const & h) -> Selection
10186  """
10187  this = _IMP_atom.new_Selection(*args)
10188  try:
10189  self.this.append(this)
10190  except __builtin__.Exception:
10191  self.this = this
10192 
10193  def create_clone(self):
10194  """create_clone(Selection self) -> Selection"""
10195  return _IMP_atom.Selection_create_clone(self)
10196 
10197 
10198  def get_hierarchies(self):
10199  """get_hierarchies(Selection self) -> IMP::atom::Hierarchies"""
10200  return _IMP_atom.Selection_get_hierarchies(self)
10201 
10202 
10203  def set_molecules(self, mols):
10204  """set_molecules(Selection self, IMP::Strings mols)"""
10205  return _IMP_atom.Selection_set_molecules(self, mols)
10206 
10207 
10208  def set_resolution(self, r):
10209  """set_resolution(Selection self, double r)"""
10210  return _IMP_atom.Selection_set_resolution(self, r)
10211 
10212 
10213  def set_representation_type(self, t):
10214  """set_representation_type(Selection self, IMP::atom::RepresentationType t)"""
10215  return _IMP_atom.Selection_set_representation_type(self, t)
10216 
10217 
10218  def set_state_index(self, state):
10219  """set_state_index(Selection self, int state)"""
10220  return _IMP_atom.Selection_set_state_index(self, state)
10221 
10222 
10223  def set_state_indexes(self, states):
10224  """set_state_indexes(Selection self, IMP::Ints states)"""
10225  return _IMP_atom.Selection_set_state_indexes(self, states)
10226 
10227 
10228  def set_terminus(self, t):
10229  """set_terminus(Selection self, IMP::atom::Selection::Terminus t)"""
10230  return _IMP_atom.Selection_set_terminus(self, t)
10231 
10232 
10233  def set_element(self, e):
10234  """set_element(Selection self, IMP::atom::Element e)"""
10235  return _IMP_atom.Selection_set_element(self, e)
10236 
10237 
10238  def set_chain_ids(self, chains):
10239  """set_chain_ids(Selection self, IMP::Strings chains)"""
10240  return _IMP_atom.Selection_set_chain_ids(self, chains)
10241 
10242 
10243  def set_chains(self, chains):
10244  """set_chains(Selection self, IMP::Strings chains)"""
10245  return _IMP_atom.Selection_set_chains(self, chains)
10246 
10247 
10248  def set_residue_indexes(self, indexes):
10249  """set_residue_indexes(Selection self, IMP::Ints indexes)"""
10250  return _IMP_atom.Selection_set_residue_indexes(self, indexes)
10251 
10252 
10253  def set_atom_types(self, types):
10254  """set_atom_types(Selection self, IMP::atom::AtomTypes types)"""
10255  return _IMP_atom.Selection_set_atom_types(self, types)
10256 
10257 
10258  def set_residue_types(self, types):
10259  """set_residue_types(Selection self, IMP::atom::ResidueTypes types)"""
10260  return _IMP_atom.Selection_set_residue_types(self, types)
10261 
10262 
10263  def set_domains(self, names):
10264  """set_domains(Selection self, IMP::Strings names)"""
10265  return _IMP_atom.Selection_set_domains(self, names)
10266 
10267 
10268  def set_molecule(self, mol):
10269  """set_molecule(Selection self, std::string mol)"""
10270  return _IMP_atom.Selection_set_molecule(self, mol)
10271 
10272 
10273  def set_chain_id(self, c):
10274  """set_chain_id(Selection self, std::string c)"""
10275  return _IMP_atom.Selection_set_chain_id(self, c)
10276 
10277 
10278  def set_chain(self, c):
10279  """set_chain(Selection self, std::string c)"""
10280  return _IMP_atom.Selection_set_chain(self, c)
10281 
10282 
10283  def set_residue_index(self, i):
10284  """set_residue_index(Selection self, int i)"""
10285  return _IMP_atom.Selection_set_residue_index(self, i)
10286 
10287 
10288  def set_atom_type(self, types):
10289  """set_atom_type(Selection self, AtomType types)"""
10290  return _IMP_atom.Selection_set_atom_type(self, types)
10291 
10292 
10293  def set_residue_type(self, type):
10294  """set_residue_type(Selection self, ResidueType type)"""
10295  return _IMP_atom.Selection_set_residue_type(self, type)
10296 
10297 
10298  def set_domain(self, name):
10299  """set_domain(Selection self, std::string name)"""
10300  return _IMP_atom.Selection_set_domain(self, name)
10301 
10302 
10303  def set_copy_index(self, copy):
10304  """set_copy_index(Selection self, unsigned int copy)"""
10305  return _IMP_atom.Selection_set_copy_index(self, copy)
10306 
10307 
10308  def set_copy_indexes(self, copies):
10309  """set_copy_indexes(Selection self, IMP::Ints copies)"""
10310  return _IMP_atom.Selection_set_copy_indexes(self, copies)
10311 
10312 
10313  def set_particle_type(self, t):
10314  """set_particle_type(Selection self, ParticleType t)"""
10315  return _IMP_atom.Selection_set_particle_type(self, t)
10316 
10317 
10318  def set_particle_types(self, t):
10319  """set_particle_types(Selection self, IMP::core::ParticleTypes t)"""
10320  return _IMP_atom.Selection_set_particle_types(self, t)
10321 
10322 
10323  def set_hierarchy_types(self, types):
10324  """set_hierarchy_types(Selection self, IMP::Ints types)"""
10325  return _IMP_atom.Selection_set_hierarchy_types(self, types)
10326 
10327 
10328  def set_intersection(self, s):
10329  """set_intersection(Selection self, Selection s)"""
10330  return _IMP_atom.Selection_set_intersection(self, s)
10331 
10332 
10333  def set_union(self, s):
10334  """set_union(Selection self, Selection s)"""
10335  return _IMP_atom.Selection_set_union(self, s)
10336 
10337 
10338  def set_symmetric_difference(self, s):
10339  """set_symmetric_difference(Selection self, Selection s)"""
10340  return _IMP_atom.Selection_set_symmetric_difference(self, s)
10341 
10342 
10343  def set_difference(self, s):
10344  """set_difference(Selection self, Selection s)"""
10345  return _IMP_atom.Selection_set_difference(self, s)
10346 
10347 
10348  def get_selected_particles(self, with_representation=True):
10349  """
10350  get_selected_particles(Selection self, bool with_representation=True) -> IMP::ParticlesTemp
10351  get_selected_particles(Selection self) -> IMP::ParticlesTemp
10352  """
10353  return _IMP_atom.Selection_get_selected_particles(self, with_representation)
10354 
10355 
10356  def get_selected_particle_indexes(self, with_representation=True):
10357  """
10358  get_selected_particle_indexes(Selection self, bool with_representation=True) -> IMP::ParticleIndexes
10359  get_selected_particle_indexes(Selection self) -> IMP::ParticleIndexes
10360  """
10361  return _IMP_atom.Selection_get_selected_particle_indexes(self, with_representation)
10362 
10363 
10364  def show(self, *args):
10365  """
10366  show(Selection self, _ostream out)
10367  show(Selection self)
10368  """
10369  return _IMP_atom.Selection_show(self, *args)
10370 
10371 
10372  def __str__(self):
10373  """__str__(Selection self) -> std::string"""
10374  return _IMP_atom.Selection___str__(self)
10375 
10376 
10377  def __repr__(self):
10378  """__repr__(Selection self) -> std::string"""
10379  return _IMP_atom.Selection___repr__(self)
10380 
10381 
10382  def __init__(self, hierarchy=None,
10383  hierarchies=None, **params):
10384  if hierarchy and hierarchies:
10385  raise RuntimeError("You can't pass both hierarchy and hierarchies to Selection")
10386  if hierarchy:
10387  this = _IMP_atom.new_Selection(hierarchy)
10388  try: self.this.append(this)
10389  except: self.this = this
10390  elif hierarchies:
10391  this = _IMP_atom.new_Selection(hierarchies)
10392  try: self.this.append(this)
10393  except: self.this = this
10394  else:
10395  raise ValueError("Either hierarchy or hierarchies must be provided.")
10396  for k in params.keys():
10397  eval("self.set_%s(params[k])"%k)
10398 
10399  def union(self, s):
10400  news = self.create_clone()
10401  news.union_update(s)
10402  return news
10403  def intersection(self, s):
10404  news = self.create_clone()
10405  news.intersection_update(s)
10406  return news
10407  def symmetric_difference(self, s):
10408  news = self.create_clone()
10409  news.symmetric_difference_update(s)
10410  return news
10411  def difference(self, s):
10412  news = self.create_clone()
10413  news.difference_update(s)
10414  return news
10415  def union_update(self, s):
10416  self.set_union(s)
10417  return self
10418  def intersection_update(self, s):
10419  self.set_intersection(s)
10420  return self
10421  def symmetric_difference_update(self, s):
10422  self.set_symmetric_difference(s)
10423  return self
10424  def difference_update(self, s):
10425  self.set_difference(s)
10426  return self
10427  __or__ = union
10428  __and__ = intersection
10429  __xor__ = symmetric_difference
10430  __sub__ = difference
10431  __ior__ = union_update
10432  __iand__ = intersection_update
10433  __ixor__ = symmetric_difference_update
10434  __isub__ = difference_update
10435 
10436  __swig_destroy__ = _IMP_atom.delete_Selection
10437  __del__ = lambda self: None
10438 Selection_swigregister = _IMP_atom.Selection_swigregister
10439 Selection_swigregister(Selection)
10440 
10441 
10442 def create_distance_restraint(*args):
10443  """
10444  create_distance_restraint(Selection n0, Selection n1, double x0, double k, std::string name) -> Restraint
10445  create_distance_restraint(Selection n0, Selection n1, double x0, double k) -> Restraint
10446  """
10447  return _IMP_atom.create_distance_restraint(*args)
10448 
10450  """
10451  create_connectivity_restraint(IMP::atom::Selections const & s, double k, std::string name) -> Restraint
10452  create_connectivity_restraint(IMP::atom::Selections const & s, double k) -> Restraint
10453  create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k, std::string name) -> Restraint
10454  create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k) -> Restraint
10455  """
10456  return _IMP_atom.create_connectivity_restraint(*args)
10457 
10459  """
10460  create_internal_connectivity_restraint(Selection s, double k, std::string name) -> Restraint
10461  create_internal_connectivity_restraint(Selection s, double k) -> Restraint
10462  create_internal_connectivity_restraint(Selection s, double x0, double k, std::string name) -> Restraint
10463  create_internal_connectivity_restraint(Selection s, double x0, double k) -> Restraint
10464  """
10465  return _IMP_atom.create_internal_connectivity_restraint(*args)
10466 
10467 def create_cover(*args):
10468  """
10469  create_cover(Selection s, std::string name) -> XYZR
10470  create_cover(Selection s) -> XYZR
10471  """
10472  return _IMP_atom.create_cover(*args)
10473 
10474 def get_mass(*args):
10475  """
10476  get_mass(ResidueType c) -> double
10477  get_mass(Selection s) -> double
10478  """
10479  return _IMP_atom.get_mass(*args)
10480 
10481 def get_volume(s):
10482  """get_volume(Selection s) -> double"""
10483  return _IMP_atom.get_volume(s)
10484 
10485 def get_surface_area(s):
10486  """get_surface_area(Selection s) -> double"""
10487  return _IMP_atom.get_surface_area(s)
10488 
10489 def get_leaves(*args):
10490  """
10491  get_leaves(Hierarchy h) -> IMP::atom::Hierarchies
10492  get_leaves(IMP::atom::Hierarchies const & h) -> IMP::atom::Hierarchies
10493  get_leaves(Selection h) -> IMP::atom::Hierarchies
10494  """
10495  return _IMP_atom.get_leaves(*args)
10496 class SelectionGeometry(IMP.display.Geometry):
10497  """Proxy of C++ IMP::atom::SelectionGeometry class."""
10498 
10499  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
10500 
10501  def __init__(self, *args):
10502  """
10503  __init__(IMP::atom::SelectionGeometry self, Selection d, std::string name) -> SelectionGeometry
10504  __init__(IMP::atom::SelectionGeometry self, Selection d) -> SelectionGeometry
10505  """
10506  this = _IMP_atom.new_SelectionGeometry(*args)
10507  try:
10508  self.this.append(this)
10509  except __builtin__.Exception:
10510  self.this = this
10511 
10512  def get_version_info(self):
10513  """get_version_info(SelectionGeometry self) -> VersionInfo"""
10514  return _IMP_atom.SelectionGeometry_get_version_info(self)
10515 
10516 
10517  def __str__(self):
10518  """__str__(SelectionGeometry self) -> std::string"""
10519  return _IMP_atom.SelectionGeometry___str__(self)
10520 
10521 
10522  def __repr__(self):
10523  """__repr__(SelectionGeometry self) -> std::string"""
10524  return _IMP_atom.SelectionGeometry___repr__(self)
10525 
10526 
10527  @staticmethod
10528  def get_from(o):
10529  return _object_cast_to_SelectionGeometry(o)
10530 
10531 SelectionGeometry_swigregister = _IMP_atom.SelectionGeometry_swigregister
10532 SelectionGeometry_swigregister(SelectionGeometry)
10533 
10534 
10535 def get_rmsd(*args):
10536  """
10537  get_rmsd(IMP::core::XYZs const & s0, IMP::core::XYZs const & s1) -> double
10538  get_rmsd(Selection s0, Selection s1) -> double
10539  """
10540  return _IMP_atom.get_rmsd(*args)
10541 
10542 def get_rmsd_transforming_first(*args):
10543  """
10544  get_rmsd_transforming_first(Transformation3D tr, IMP::core::XYZs const & s0, IMP::core::XYZs const & s1) -> double
10545  get_rmsd_transforming_first(Transformation3D tr, Selection s0, Selection s1) -> double
10546  """
10547  return _IMP_atom.get_rmsd_transforming_first(*args)
10548 
10549 def get_placement_score(source, target):
10550  """get_placement_score(IMP::core::XYZs const & source, IMP::core::XYZs const & target) -> IMP::FloatPair"""
10551  return _IMP_atom.get_placement_score(source, target)
10552 
10553 def get_component_placement_score(ref1, ref2, mdl1, mdl2):
10554  """get_component_placement_score(IMP::core::XYZs const & ref1, IMP::core::XYZs const & ref2, IMP::core::XYZs const & mdl1, IMP::core::XYZs const & mdl2) -> IMP::FloatPair"""
10555  return _IMP_atom.get_component_placement_score(ref1, ref2, mdl1, mdl2)
10556 
10557 def get_pairwise_rmsd_score(ref1, ref2, mdl1, mdl2):
10558  """get_pairwise_rmsd_score(IMP::core::XYZs const & ref1, IMP::core::XYZs const & ref2, IMP::core::XYZs const & mdl1, IMP::core::XYZs const & mdl2) -> double"""
10559  return _IMP_atom.get_pairwise_rmsd_score(ref1, ref2, mdl1, mdl2)
10560 
10561 def get_radius_of_gyration(*args):
10562  """
10563  get_radius_of_gyration(Selection s) -> double
10564  get_radius_of_gyration(IMP::ParticlesTemp const & ps, bool weighted=True) -> double
10565  get_radius_of_gyration(IMP::ParticlesTemp const & ps) -> double
10566  """
10567  return _IMP_atom.get_radius_of_gyration(*args)
10568 class ForceFieldParameters(IMP.Object):
10569  """Proxy of C++ IMP::atom::ForceFieldParameters class."""
10570 
10571  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
10572 
10573  def __init__(self):
10574  """__init__(IMP::atom::ForceFieldParameters self) -> ForceFieldParameters"""
10575  this = _IMP_atom.new_ForceFieldParameters()
10576  try:
10577  self.this.append(this)
10578  except __builtin__.Exception:
10579  self.this = this
10580 
10581  def get_radius(self, atom):
10582  """get_radius(ForceFieldParameters self, Atom atom) -> IMP::Float"""
10583  return _IMP_atom.ForceFieldParameters_get_radius(self, atom)
10584 
10585 
10586  def get_epsilon(self, atom):
10587  """get_epsilon(ForceFieldParameters self, Atom atom) -> IMP::Float"""
10588  return _IMP_atom.ForceFieldParameters_get_epsilon(self, atom)
10589 
10590 
10591  def add_radii(self, *args):
10592  """
10593  add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0, FloatKey radius_key)
10594  add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0)
10595  add_radii(ForceFieldParameters self, Hierarchy mhd)
10596  """
10597  return _IMP_atom.ForceFieldParameters_add_radii(self, *args)
10598 
10599 
10600  def add_well_depths(self, mhd):
10601  """add_well_depths(ForceFieldParameters self, Hierarchy mhd)"""
10602  return _IMP_atom.ForceFieldParameters_add_well_depths(self, mhd)
10603 
10604 
10605  def add_bonds(self, mhd):
10606  """add_bonds(ForceFieldParameters self, Hierarchy mhd)"""
10607  return _IMP_atom.ForceFieldParameters_add_bonds(self, mhd)
10608 
10609  __swig_destroy__ = _IMP_atom.delete_ForceFieldParameters
10610  __del__ = lambda self: None
10611 
10612  def __str__(self):
10613  """__str__(ForceFieldParameters self) -> std::string"""
10614  return _IMP_atom.ForceFieldParameters___str__(self)
10615 
10616 
10617  def __repr__(self):
10618  """__repr__(ForceFieldParameters self) -> std::string"""
10619  return _IMP_atom.ForceFieldParameters___repr__(self)
10620 
10621 
10622  @staticmethod
10623  def get_from(o):
10624  return _object_cast_to_ForceFieldParameters(o)
10625 
10626 ForceFieldParameters_swigregister = _IMP_atom.ForceFieldParameters_swigregister
10627 ForceFieldParameters_swigregister(ForceFieldParameters)
10628 
10629 class CHARMMAtomTopology(object):
10630  """Proxy of C++ IMP::atom::CHARMMAtomTopology class."""
10631 
10632  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
10633 
10634  def __init__(self, *args):
10635  """
10636  __init__(IMP::atom::CHARMMAtomTopology self, std::string name) -> CHARMMAtomTopology
10637  __init__(IMP::atom::CHARMMAtomTopology self, std::string name, CHARMMAtomTopology other) -> CHARMMAtomTopology
10638  """
10639  this = _IMP_atom.new_CHARMMAtomTopology(*args)
10640  try:
10641  self.this.append(this)
10642  except __builtin__.Exception:
10643  self.this = this
10644 
10645  def get_name(self):
10646  """get_name(CHARMMAtomTopology self) -> std::string"""
10647  return _IMP_atom.CHARMMAtomTopology_get_name(self)
10648 
10649 
10650  def get_charmm_type(self):
10651  """get_charmm_type(CHARMMAtomTopology self) -> std::string"""
10652  return _IMP_atom.CHARMMAtomTopology_get_charmm_type(self)
10653 
10654 
10655  def get_charge(self):
10656  """get_charge(CHARMMAtomTopology self) -> double"""
10657  return _IMP_atom.CHARMMAtomTopology_get_charge(self)
10658 
10659 
10660  def set_charmm_type(self, charmm_type):
10661  """set_charmm_type(CHARMMAtomTopology self, std::string charmm_type)"""
10662  return _IMP_atom.CHARMMAtomTopology_set_charmm_type(self, charmm_type)
10663 
10664 
10665  def set_charge(self, charge):
10666  """set_charge(CHARMMAtomTopology self, double charge)"""
10667  return _IMP_atom.CHARMMAtomTopology_set_charge(self, charge)
10668 
10669 
10670  def show(self, *args):
10671  """
10672  show(CHARMMAtomTopology self, _ostream out)
10673  show(CHARMMAtomTopology self)
10674  """
10675  return _IMP_atom.CHARMMAtomTopology_show(self, *args)
10676 
10677 
10678  def __str__(self):
10679  """__str__(CHARMMAtomTopology self) -> std::string"""
10680  return _IMP_atom.CHARMMAtomTopology___str__(self)
10681 
10682 
10683  def __repr__(self):
10684  """__repr__(CHARMMAtomTopology self) -> std::string"""
10685  return _IMP_atom.CHARMMAtomTopology___repr__(self)
10686 
10687  __swig_destroy__ = _IMP_atom.delete_CHARMMAtomTopology
10688  __del__ = lambda self: None
10689 CHARMMAtomTopology_swigregister = _IMP_atom.CHARMMAtomTopology_swigregister
10690 CHARMMAtomTopology_swigregister(CHARMMAtomTopology)
10691 
10692 class CHARMMBondEndpoint(object):
10693  """Proxy of C++ IMP::atom::CHARMMBondEndpoint class."""
10694 
10695  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
10696 
10697  def __init__(self, atom_name, residue=None):
10698  """
10699  __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name, CHARMMResidueTopology residue=None) -> CHARMMBondEndpoint
10700  __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name) -> CHARMMBondEndpoint
10701  """
10702  this = _IMP_atom.new_CHARMMBondEndpoint(atom_name, residue)
10703  try:
10704  self.this.append(this)
10705  except __builtin__.Exception:
10706  self.this = this
10707 
10708  def get_atom_name(self):
10709  """get_atom_name(CHARMMBondEndpoint self) -> std::string"""
10710  return _IMP_atom.CHARMMBondEndpoint_get_atom_name(self)
10711 
10712 
10713  def get_atom(self, current_residue, previous_residue, next_residue, resmap):
10714  """get_atom(CHARMMBondEndpoint self, CHARMMResidueTopology current_residue, CHARMMResidueTopology previous_residue, CHARMMResidueTopology next_residue, std::map< IMP::atom::CHARMMResidueTopology const *,IMP::atom::Hierarchy > const & resmap) -> Atom"""
10715  return _IMP_atom.CHARMMBondEndpoint_get_atom(self, current_residue, previous_residue, next_residue, resmap)
10716 
10717 
10718  def show(self, *args):
10719  """
10720  show(CHARMMBondEndpoint self, _ostream out)
10721  show(CHARMMBondEndpoint self)
10722  """
10723  return _IMP_atom.CHARMMBondEndpoint_show(self, *args)
10724 
10725 
10726  def __str__(self):
10727  """__str__(CHARMMBondEndpoint self) -> std::string"""
10728  return _IMP_atom.CHARMMBondEndpoint___str__(self)
10729 
10730 
10731  def __repr__(self):
10732  """__repr__(CHARMMBondEndpoint self) -> std::string"""
10733  return _IMP_atom.CHARMMBondEndpoint___repr__(self)
10734 
10735  __swig_destroy__ = _IMP_atom.delete_CHARMMBondEndpoint
10736  __del__ = lambda self: None
10737 CHARMMBondEndpoint_swigregister = _IMP_atom.CHARMMBondEndpoint_swigregister
10738 CHARMMBondEndpoint_swigregister(CHARMMBondEndpoint)
10739 
10740 class CHARMMDihedral(object):
10741  """Proxy of C++ IMP::atom::CHARMMConnection<(4)> class."""
10742 
10743  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
10744  __repr__ = _swig_repr
10745 
10746  def __init__(self, atoms):
10747  """__init__(IMP::atom::CHARMMConnection<(4)> self, IMP::Strings const & atoms) -> CHARMMDihedral"""
10748  this = _IMP_atom.new_CHARMMDihedral(atoms)
10749  try:
10750  self.this.append(this)
10751  except __builtin__.Exception:
10752  self.this = this
10753 
10754  def get_endpoint(self, i):
10755  """get_endpoint(CHARMMDihedral self, unsigned int i) -> CHARMMBondEndpoint"""
10756  return _IMP_atom.CHARMMDihedral_get_endpoint(self, i)
10757 
10758 
10759  def get_contains_atom(self, name):
10760  """get_contains_atom(CHARMMDihedral self, std::string name) -> bool"""
10761  return _IMP_atom.CHARMMDihedral_get_contains_atom(self, name)
10762 
10763 
10764  def show(self, *args):
10765  """
10766  show(CHARMMDihedral self, _ostream out)
10767  show(CHARMMDihedral self)
10768  """
10769  return _IMP_atom.CHARMMDihedral_show(self, *args)
10770 
10771  __swig_destroy__ = _IMP_atom.delete_CHARMMDihedral
10772  __del__ = lambda self: None
10773 CHARMMDihedral_swigregister = _IMP_atom.CHARMMDihedral_swigregister
10774 CHARMMDihedral_swigregister(CHARMMDihedral)
10775 
10776 class CHARMMInternalCoordinate(CHARMMDihedral):
10777  """Proxy of C++ IMP::atom::CHARMMInternalCoordinate class."""
10778 
10779  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
10780 
10781  def __init__(self, *args):
10782  """
10783  __init__(IMP::atom::CHARMMInternalCoordinate self, IMP::Strings const & atoms, float first_distance, float first_angle, float dihedral, float second_angle, float second_distance, bool improper) -> CHARMMInternalCoordinate
10784  __init__(IMP::atom::CHARMMInternalCoordinate self, IMP::Vector< IMP::atom::CHARMMBondEndpoint > const endpoints, float first_distance, float first_angle, float dihedral, float second_angle, float second_distance, bool improper) -> CHARMMInternalCoordinate
10785  """
10786  this = _IMP_atom.new_CHARMMInternalCoordinate(*args)
10787  try:
10788  self.this.append(this)
10789  except __builtin__.Exception:
10790  self.this = this
10791 
10792  def get_first_distance(self):
10793  """get_first_distance(CHARMMInternalCoordinate self) -> float"""
10794  return _IMP_atom.CHARMMInternalCoordinate_get_first_distance(self)
10795 
10796 
10797  def get_second_distance(self):
10798  """get_second_distance(CHARMMInternalCoordinate self) -> float"""
10799  return _IMP_atom.CHARMMInternalCoordinate_get_second_distance(self)
10800 
10801 
10802  def get_first_angle(self):
10803  """get_first_angle(CHARMMInternalCoordinate self) -> float"""
10804  return _IMP_atom.CHARMMInternalCoordinate_get_first_angle(self)
10805 
10806 
10807  def get_second_angle(self):
10808  """get_second_angle(CHARMMInternalCoordinate self) -> float"""
10809  return _IMP_atom.CHARMMInternalCoordinate_get_second_angle(self)
10810 
10811 
10812  def get_dihedral(self):
10813  """get_dihedral(CHARMMInternalCoordinate self) -> float"""
10814  return _IMP_atom.CHARMMInternalCoordinate_get_dihedral(self)
10815 
10816 
10817  def get_improper(self):
10818  """get_improper(CHARMMInternalCoordinate self) -> bool"""
10819  return _IMP_atom.CHARMMInternalCoordinate_get_improper(self)
10820 
10821 
10822  def show(self, *args):
10823  """
10824  show(CHARMMInternalCoordinate self, _ostream out)
10825  show(CHARMMInternalCoordinate self)
10826  """
10827  return _IMP_atom.CHARMMInternalCoordinate_show(self, *args)
10828 
10829 
10830  def __str__(self):
10831  """__str__(CHARMMInternalCoordinate self) -> std::string"""
10832  return _IMP_atom.CHARMMInternalCoordinate___str__(self)
10833 
10834 
10835  def __repr__(self):
10836  """__repr__(CHARMMInternalCoordinate self) -> std::string"""
10837  return _IMP_atom.CHARMMInternalCoordinate___repr__(self)
10838 
10839  __swig_destroy__ = _IMP_atom.delete_CHARMMInternalCoordinate
10840  __del__ = lambda self: None
10841 CHARMMInternalCoordinate_swigregister = _IMP_atom.CHARMMInternalCoordinate_swigregister
10842 CHARMMInternalCoordinate_swigregister(CHARMMInternalCoordinate)
10843 
10844 class CHARMMResidueTopologyBase(IMP.Object):
10845  """Proxy of C++ IMP::atom::CHARMMResidueTopologyBase class."""
10846 
10847  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
10848 
10849  def __init__(self, *args, **kwargs):
10850  raise AttributeError("No constructor defined")
10851 
10852  def get_type(self):
10853  """get_type(CHARMMResidueTopologyBase self) -> std::string"""
10854  return _IMP_atom.CHARMMResidueTopologyBase_get_type(self)
10855 
10856 
10857  def get_number_of_atoms(self):
10858  """get_number_of_atoms(CHARMMResidueTopologyBase self) -> unsigned int"""
10859  return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_atoms(self)
10860 
10861 
10862  def add_atom(self, atom):
10863  """add_atom(CHARMMResidueTopologyBase self, CHARMMAtomTopology atom)"""
10864  return _IMP_atom.CHARMMResidueTopologyBase_add_atom(self, atom)
10865 
10866 
10867  def get_atom(self, *args):
10868  """
10869  get_atom(CHARMMResidueTopologyBase self, unsigned int i) -> CHARMMAtomTopology
10870  get_atom(CHARMMResidueTopologyBase self, AtomType type) -> CHARMMAtomTopology
10871  get_atom(CHARMMResidueTopologyBase self, std::string name) -> CHARMMAtomTopology
10872  """
10873  return _IMP_atom.CHARMMResidueTopologyBase_get_atom(self, *args)
10874 
10875 
10876  def get_number_of_bonds(self):
10877  """get_number_of_bonds(CHARMMResidueTopologyBase self) -> unsigned int"""
10878  return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_bonds(self)
10879 
10880 
10881  def add_bond(self, bond):
10882  """add_bond(CHARMMResidueTopologyBase self, CHARMMBond bond)"""
10883  return _IMP_atom.CHARMMResidueTopologyBase_add_bond(self, bond)
10884 
10885 
10886  def get_number_of_angles(self):
10887  """get_number_of_angles(CHARMMResidueTopologyBase self) -> unsigned int"""
10888  return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_angles(self)
10889 
10890 
10891  def add_angle(self, bond):
10892  """add_angle(CHARMMResidueTopologyBase self, CHARMMAngle bond)"""
10893  return _IMP_atom.CHARMMResidueTopologyBase_add_angle(self, bond)
10894 
10895 
10896  def get_number_of_dihedrals(self):
10897  """get_number_of_dihedrals(CHARMMResidueTopologyBase self) -> unsigned int"""
10898  return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_dihedrals(self)
10899 
10900 
10901  def add_dihedral(self, bond):
10902  """add_dihedral(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
10903  return _IMP_atom.CHARMMResidueTopologyBase_add_dihedral(self, bond)
10904 
10905 
10906  def get_number_of_impropers(self):
10907  """get_number_of_impropers(CHARMMResidueTopologyBase self) -> unsigned int"""
10908  return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_impropers(self)
10909 
10910 
10911  def add_improper(self, bond):
10912  """add_improper(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
10913  return _IMP_atom.CHARMMResidueTopologyBase_add_improper(self, bond)
10914 
10915 
10916  def get_number_of_internal_coordinates(self):
10917  """get_number_of_internal_coordinates(CHARMMResidueTopologyBase self) -> unsigned int"""
10918  return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_internal_coordinates(self)
10919 
10920 
10921  def add_internal_coordinate(self, ic):
10922  """add_internal_coordinate(CHARMMResidueTopologyBase self, CHARMMInternalCoordinate ic)"""
10923  return _IMP_atom.CHARMMResidueTopologyBase_add_internal_coordinate(self, ic)
10924 
10925 
10926  def get_internal_coordinate(self, index):
10927  """get_internal_coordinate(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMInternalCoordinate"""
10928  return _IMP_atom.CHARMMResidueTopologyBase_get_internal_coordinate(self, index)
10929 
10930 
10931  def get_bond(self, index):
10932  """get_bond(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMBond"""
10933  return _IMP_atom.CHARMMResidueTopologyBase_get_bond(self, index)
10934 
10935 
10936  def get_angle(self, index):
10937  """get_angle(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMAngle"""
10938  return _IMP_atom.CHARMMResidueTopologyBase_get_angle(self, index)
10939 
10940 
10941  def get_dihedral(self, index):
10942  """get_dihedral(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
10943  return _IMP_atom.CHARMMResidueTopologyBase_get_dihedral(self, index)
10944 
10945 
10946  def get_improper(self, index):
10947  """get_improper(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
10948  return _IMP_atom.CHARMMResidueTopologyBase_get_improper(self, index)
10949 
10950 
10951  def get_version_info(self):
10952  """get_version_info(CHARMMResidueTopologyBase self) -> VersionInfo"""
10953  return _IMP_atom.CHARMMResidueTopologyBase_get_version_info(self)
10954 
10955 
10956  def __str__(self):
10957  """__str__(CHARMMResidueTopologyBase self) -> std::string"""
10958  return _IMP_atom.CHARMMResidueTopologyBase___str__(self)
10959 
10960 
10961  def __repr__(self):
10962  """__repr__(CHARMMResidueTopologyBase self) -> std::string"""
10963  return _IMP_atom.CHARMMResidueTopologyBase___repr__(self)
10964 
10965 
10966  @staticmethod
10967  def get_from(o):
10968  return _object_cast_to_CHARMMResidueTopologyBase(o)
10969 
10970 CHARMMResidueTopologyBase_swigregister = _IMP_atom.CHARMMResidueTopologyBase_swigregister
10971 CHARMMResidueTopologyBase_swigregister(CHARMMResidueTopologyBase)
10972 
10973 class CHARMMIdealResidueTopology(CHARMMResidueTopologyBase):
10974  """Proxy of C++ IMP::atom::CHARMMIdealResidueTopology class."""
10975 
10976  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
10977 
10978  def __init__(self, *args):
10979  """
10980  __init__(IMP::atom::CHARMMIdealResidueTopology self, std::string type) -> CHARMMIdealResidueTopology
10981  __init__(IMP::atom::CHARMMIdealResidueTopology self, ResidueType type) -> CHARMMIdealResidueTopology
10982  """
10983  this = _IMP_atom.new_CHARMMIdealResidueTopology(*args)
10984  try:
10985  self.this.append(this)
10986  except __builtin__.Exception:
10987  self.this = this
10988 
10989  def remove_atom(self, name):
10990  """remove_atom(CHARMMIdealResidueTopology self, std::string name)"""
10991  return _IMP_atom.CHARMMIdealResidueTopology_remove_atom(self, name)
10992 
10993 
10994  def set_default_first_patch(self, patch):
10995  """set_default_first_patch(CHARMMIdealResidueTopology self, std::string patch)"""
10996  return _IMP_atom.CHARMMIdealResidueTopology_set_default_first_patch(self, patch)
10997 
10998 
10999  def set_default_last_patch(self, patch):
11000  """set_default_last_patch(CHARMMIdealResidueTopology self, std::string patch)"""
11001  return _IMP_atom.CHARMMIdealResidueTopology_set_default_last_patch(self, patch)
11002 
11003 
11004  def get_default_first_patch(self):
11005  """get_default_first_patch(CHARMMIdealResidueTopology self) -> std::string"""
11006  return _IMP_atom.CHARMMIdealResidueTopology_get_default_first_patch(self)
11007 
11008 
11009  def get_default_last_patch(self):
11010  """get_default_last_patch(CHARMMIdealResidueTopology self) -> std::string"""
11011  return _IMP_atom.CHARMMIdealResidueTopology_get_default_last_patch(self)
11012 
11013 
11014  def __str__(self):
11015  """__str__(CHARMMIdealResidueTopology self) -> std::string"""
11016  return _IMP_atom.CHARMMIdealResidueTopology___str__(self)
11017 
11018 
11019  def __repr__(self):
11020  """__repr__(CHARMMIdealResidueTopology self) -> std::string"""
11021  return _IMP_atom.CHARMMIdealResidueTopology___repr__(self)
11022 
11023 
11024  @staticmethod
11025  def get_from(o):
11026  return _object_cast_to_CHARMMIdealResidueTopology(o)
11027 
11028 CHARMMIdealResidueTopology_swigregister = _IMP_atom.CHARMMIdealResidueTopology_swigregister
11029 CHARMMIdealResidueTopology_swigregister(CHARMMIdealResidueTopology)
11030 
11031 class CHARMMPatch(CHARMMResidueTopologyBase):
11032  """Proxy of C++ IMP::atom::CHARMMPatch class."""
11033 
11034  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
11035 
11036  def __init__(self, type):
11037  """__init__(IMP::atom::CHARMMPatch self, std::string type) -> CHARMMPatch"""
11038  this = _IMP_atom.new_CHARMMPatch(type)
11039  try:
11040  self.this.append(this)
11041  except __builtin__.Exception:
11042  self.this = this
11043 
11044  def add_removed_atom(self, name):
11045  """add_removed_atom(CHARMMPatch self, std::string name)"""
11046  return _IMP_atom.CHARMMPatch_add_removed_atom(self, name)
11047 
11048 
11049  def get_number_of_removed_atoms(self):
11050  """get_number_of_removed_atoms(CHARMMPatch self) -> unsigned int"""
11051  return _IMP_atom.CHARMMPatch_get_number_of_removed_atoms(self)
11052 
11053 
11054  def get_removed_atom(self, i):
11055  """get_removed_atom(CHARMMPatch self, unsigned int i) -> std::string"""
11056  return _IMP_atom.CHARMMPatch_get_removed_atom(self, i)
11057 
11058 
11059  def apply(self, *args):
11060  """
11061  apply(CHARMMPatch self, CHARMMResidueTopology res)
11062  apply(CHARMMPatch self, CHARMMResidueTopology res1, CHARMMResidueTopology res2)
11063  """
11064  return _IMP_atom.CHARMMPatch_apply(self, *args)
11065 
11066 
11067  def __str__(self):
11068  """__str__(CHARMMPatch self) -> std::string"""
11069  return _IMP_atom.CHARMMPatch___str__(self)
11070 
11071 
11072  def __repr__(self):
11073  """__repr__(CHARMMPatch self) -> std::string"""
11074  return _IMP_atom.CHARMMPatch___repr__(self)
11075 
11076 
11077  @staticmethod
11078  def get_from(o):
11079  return _object_cast_to_CHARMMPatch(o)
11080 
11081 CHARMMPatch_swigregister = _IMP_atom.CHARMMPatch_swigregister
11082 CHARMMPatch_swigregister(CHARMMPatch)
11083 
11084 class CHARMMResidueTopology(CHARMMIdealResidueTopology):
11085  """Proxy of C++ IMP::atom::CHARMMResidueTopology class."""
11086 
11087  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
11088 
11089  def __init__(self, *args):
11090  """
11091  __init__(IMP::atom::CHARMMResidueTopology self, ResidueType type) -> CHARMMResidueTopology
11092  __init__(IMP::atom::CHARMMResidueTopology self, CHARMMIdealResidueTopology ideal) -> CHARMMResidueTopology
11093  """
11094  this = _IMP_atom.new_CHARMMResidueTopology(*args)
11095  try:
11096  self.this.append(this)
11097  except __builtin__.Exception:
11098  self.this = this
11099 
11100  def get_patched(self):
11101  """get_patched(CHARMMResidueTopology self) -> bool"""
11102  return _IMP_atom.CHARMMResidueTopology_get_patched(self)
11103 
11104 
11105  def set_patched(self, patched):
11106  """set_patched(CHARMMResidueTopology self, bool patched)"""
11107  return _IMP_atom.CHARMMResidueTopology_set_patched(self, patched)
11108 
11109 
11110  def __str__(self):
11111  """__str__(CHARMMResidueTopology self) -> std::string"""
11112  return _IMP_atom.CHARMMResidueTopology___str__(self)
11113 
11114 
11115  def __repr__(self):
11116  """__repr__(CHARMMResidueTopology self) -> std::string"""
11117  return _IMP_atom.CHARMMResidueTopology___repr__(self)
11118 
11119 
11120  @staticmethod
11121  def get_from(o):
11122  return _object_cast_to_CHARMMResidueTopology(o)
11123 
11124 CHARMMResidueTopology_swigregister = _IMP_atom.CHARMMResidueTopology_swigregister
11125 CHARMMResidueTopology_swigregister(CHARMMResidueTopology)
11126 
11127 class CHARMMAtom(Atom):
11128  """Proxy of C++ IMP::atom::CHARMMAtom class."""
11129 
11130  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
11131 
11132  def __init__(self, *args):
11133  """
11134  __init__(IMP::atom::CHARMMAtom self) -> CHARMMAtom
11135  __init__(IMP::atom::CHARMMAtom self, Model m, ParticleIndex id) -> CHARMMAtom
11136  __init__(IMP::atom::CHARMMAtom self, _ParticleAdaptor d) -> CHARMMAtom
11137  """
11138  this = _IMP_atom.new_CHARMMAtom(*args)
11139  try:
11140  self.this.append(this)
11141  except __builtin__.Exception:
11142  self.this = this
11143 
11144  def show(self, *args):
11145  """
11146  show(CHARMMAtom self, _ostream out)
11147  show(CHARMMAtom self)
11148  """
11149  return _IMP_atom.CHARMMAtom_show(self, *args)
11150 
11151 
11152  def setup_particle(*args):
11153  """
11154  setup_particle(Model m, ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
11155  setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
11156  """
11157  return _IMP_atom.CHARMMAtom_setup_particle(*args)
11158 
11159  setup_particle = staticmethod(setup_particle)
11160 
11161  def get_charmm_type(self):
11162  """get_charmm_type(CHARMMAtom self) -> IMP::String"""
11163  return _IMP_atom.CHARMMAtom_get_charmm_type(self)
11164 
11165 
11166  def set_charmm_type(self, t):
11167  """set_charmm_type(CHARMMAtom self, IMP::String t)"""
11168  return _IMP_atom.CHARMMAtom_set_charmm_type(self, t)
11169 
11170 
11171  def get_is_setup(*args):
11172  """
11173  get_is_setup(_ParticleAdaptor p) -> bool
11174  get_is_setup(Model m, ParticleIndex pi) -> bool
11175  """
11176  return _IMP_atom.CHARMMAtom_get_is_setup(*args)
11177 
11178  get_is_setup = staticmethod(get_is_setup)
11179 
11180  def get_charmm_type_key():
11181  """get_charmm_type_key() -> StringKey"""
11182  return _IMP_atom.CHARMMAtom_get_charmm_type_key()
11183 
11184  get_charmm_type_key = staticmethod(get_charmm_type_key)
11185 
11186  def add_attribute(self, *args):
11187  """
11188  add_attribute(CHARMMAtom self, FloatKey k, IMP::Float v, bool opt)
11189  add_attribute(CHARMMAtom self, FloatKey a0, IMP::Float a1)
11190  add_attribute(CHARMMAtom self, IntKey a0, IMP::Int a1)
11191  add_attribute(CHARMMAtom self, StringKey a0, IMP::String a1)
11192  add_attribute(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
11193  add_attribute(CHARMMAtom self, ObjectKey a0, Object a1)
11194  """
11195  return _IMP_atom.CHARMMAtom_add_attribute(self, *args)
11196 
11197 
11198  def get_value(self, *args):
11199  """
11200  get_value(CHARMMAtom self, FloatKey a0) -> IMP::Float
11201  get_value(CHARMMAtom self, IntKey a0) -> IMP::Int
11202  get_value(CHARMMAtom self, StringKey a0) -> IMP::String
11203  get_value(CHARMMAtom self, ParticleIndexKey a0) -> Particle
11204  get_value(CHARMMAtom self, ObjectKey a0) -> Object
11205  """
11206  return _IMP_atom.CHARMMAtom_get_value(self, *args)
11207 
11208 
11209  def set_value(self, *args):
11210  """
11211  set_value(CHARMMAtom self, FloatKey a0, IMP::Float a1)
11212  set_value(CHARMMAtom self, IntKey a0, IMP::Int a1)
11213  set_value(CHARMMAtom self, StringKey a0, IMP::String a1)
11214  set_value(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
11215  set_value(CHARMMAtom self, ObjectKey a0, Object a1)
11216  """
11217  return _IMP_atom.CHARMMAtom_set_value(self, *args)
11218 
11219 
11220  def remove_attribute(self, *args):
11221  """
11222  remove_attribute(CHARMMAtom self, FloatKey a0)
11223  remove_attribute(CHARMMAtom self, IntKey a0)
11224  remove_attribute(CHARMMAtom self, StringKey a0)
11225  remove_attribute(CHARMMAtom self, ParticleIndexKey a0)
11226  remove_attribute(CHARMMAtom self, ObjectKey a0)
11227  """
11228  return _IMP_atom.CHARMMAtom_remove_attribute(self, *args)
11229 
11230 
11231  def has_attribute(self, *args):
11232  """
11233  has_attribute(CHARMMAtom self, FloatKey a0) -> bool
11234  has_attribute(CHARMMAtom self, IntKey a0) -> bool
11235  has_attribute(CHARMMAtom self, StringKey a0) -> bool
11236  has_attribute(CHARMMAtom self, ParticleIndexKey a0) -> bool
11237  has_attribute(CHARMMAtom self, ObjectKey a0) -> bool
11238  """
11239  return _IMP_atom.CHARMMAtom_has_attribute(self, *args)
11240 
11241 
11242  def get_derivative(self, a0):
11243  """get_derivative(CHARMMAtom self, FloatKey a0) -> double"""
11244  return _IMP_atom.CHARMMAtom_get_derivative(self, a0)
11245 
11246 
11247  def get_name(self):
11248  """get_name(CHARMMAtom self) -> std::string"""
11249  return _IMP_atom.CHARMMAtom_get_name(self)
11250 
11251 
11252  def clear_caches(self):
11253  """clear_caches(CHARMMAtom self)"""
11254  return _IMP_atom.CHARMMAtom_clear_caches(self)
11255 
11256 
11257  def set_name(self, a0):
11258  """set_name(CHARMMAtom self, std::string a0)"""
11259  return _IMP_atom.CHARMMAtom_set_name(self, a0)
11260 
11261 
11262  def set_check_level(self, a0):
11263  """set_check_level(CHARMMAtom self, IMP::CheckLevel a0)"""
11264  return _IMP_atom.CHARMMAtom_set_check_level(self, a0)
11265 
11266 
11267  def add_to_derivative(self, a0, a1, a2):
11268  """add_to_derivative(CHARMMAtom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
11269  return _IMP_atom.CHARMMAtom_add_to_derivative(self, a0, a1, a2)
11270 
11271 
11272  def set_is_optimized(self, a0, a1):
11273  """set_is_optimized(CHARMMAtom self, FloatKey a0, bool a1)"""
11274  return _IMP_atom.CHARMMAtom_set_is_optimized(self, a0, a1)
11275 
11276 
11277  def get_is_optimized(self, a0):
11278  """get_is_optimized(CHARMMAtom self, FloatKey a0) -> bool"""
11279  return _IMP_atom.CHARMMAtom_get_is_optimized(self, a0)
11280 
11281 
11282  def get_check_level(self):
11283  """get_check_level(CHARMMAtom self) -> IMP::CheckLevel"""
11284  return _IMP_atom.CHARMMAtom_get_check_level(self)
11285 
11286 
11287  def __eq__(self, *args):
11288  """
11289  __eq__(CHARMMAtom self, CHARMMAtom o) -> bool
11290  __eq__(CHARMMAtom self, Particle d) -> bool
11291  """
11292  return _IMP_atom.CHARMMAtom___eq__(self, *args)
11293 
11294 
11295  def __ne__(self, *args):
11296  """
11297  __ne__(CHARMMAtom self, CHARMMAtom o) -> bool
11298  __ne__(CHARMMAtom self, Particle d) -> bool
11299  """
11300  return _IMP_atom.CHARMMAtom___ne__(self, *args)
11301 
11302 
11303  def __le__(self, *args):
11304  """
11305  __le__(CHARMMAtom self, CHARMMAtom o) -> bool
11306  __le__(CHARMMAtom self, Particle d) -> bool
11307  """
11308  return _IMP_atom.CHARMMAtom___le__(self, *args)
11309 
11310 
11311  def __lt__(self, *args):
11312  """
11313  __lt__(CHARMMAtom self, CHARMMAtom o) -> bool
11314  __lt__(CHARMMAtom self, Particle d) -> bool
11315  """
11316  return _IMP_atom.CHARMMAtom___lt__(self, *args)
11317 
11318 
11319  def __ge__(self, *args):
11320  """
11321  __ge__(CHARMMAtom self, CHARMMAtom o) -> bool
11322  __ge__(CHARMMAtom self, Particle d) -> bool
11323  """
11324  return _IMP_atom.CHARMMAtom___ge__(self, *args)
11325 
11326 
11327  def __gt__(self, *args):
11328  """
11329  __gt__(CHARMMAtom self, CHARMMAtom o) -> bool
11330  __gt__(CHARMMAtom self, Particle d) -> bool
11331  """
11332  return _IMP_atom.CHARMMAtom___gt__(self, *args)
11333 
11334 
11335  def __hash__(self):
11336  """__hash__(CHARMMAtom self) -> std::size_t"""
11337  return _IMP_atom.CHARMMAtom___hash__(self)
11338 
11339 
11340  def __str__(self):
11341  """__str__(CHARMMAtom self) -> std::string"""
11342  return _IMP_atom.CHARMMAtom___str__(self)
11343 
11344 
11345  def __repr__(self):
11346  """__repr__(CHARMMAtom self) -> std::string"""
11347  return _IMP_atom.CHARMMAtom___repr__(self)
11348 
11349  __swig_destroy__ = _IMP_atom.delete_CHARMMAtom
11350  __del__ = lambda self: None
11351 CHARMMAtom_swigregister = _IMP_atom.CHARMMAtom_swigregister
11352 CHARMMAtom_swigregister(CHARMMAtom)
11353 
11354 def CHARMMAtom_setup_particle(*args):
11355  """
11356  setup_particle(Model m, ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
11357  CHARMMAtom_setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
11358  """
11359  return _IMP_atom.CHARMMAtom_setup_particle(*args)
11360 
11361 def CHARMMAtom_get_is_setup(*args):
11362  """
11363  get_is_setup(_ParticleAdaptor p) -> bool
11364  CHARMMAtom_get_is_setup(Model m, ParticleIndex pi) -> bool
11365  """
11366  return _IMP_atom.CHARMMAtom_get_is_setup(*args)
11367 
11368 def CHARMMAtom_get_charmm_type_key():
11369  """CHARMMAtom_get_charmm_type_key() -> StringKey"""
11370  return _IMP_atom.CHARMMAtom_get_charmm_type_key()
11371 
11372 
11373 def get_charmm_untyped_atoms(hierarchy):
11374  """get_charmm_untyped_atoms(Hierarchy hierarchy) -> IMP::atom::Atoms"""
11375  return _IMP_atom.get_charmm_untyped_atoms(hierarchy)
11376 
11377 def remove_charmm_untyped_atoms(hierarchy):
11378  """remove_charmm_untyped_atoms(Hierarchy hierarchy)"""
11379  return _IMP_atom.remove_charmm_untyped_atoms(hierarchy)
11380 class CHARMMBondParameters(object):
11381  """Proxy of C++ IMP::atom::CHARMMBondParameters class."""
11382 
11383  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
11384  force_constant = _swig_property(_IMP_atom.CHARMMBondParameters_force_constant_get, _IMP_atom.CHARMMBondParameters_force_constant_set)
11385  ideal = _swig_property(_IMP_atom.CHARMMBondParameters_ideal_get, _IMP_atom.CHARMMBondParameters_ideal_set)
11386 
11387  def __init__(self):
11388  """__init__(IMP::atom::CHARMMBondParameters self) -> CHARMMBondParameters"""
11389  this = _IMP_atom.new_CHARMMBondParameters()
11390  try:
11391  self.this.append(this)
11392  except __builtin__.Exception:
11393  self.this = this
11394 
11395  def show(self, *args):
11396  """
11397  show(CHARMMBondParameters self, _ostream out)
11398  show(CHARMMBondParameters self)
11399  """
11400  return _IMP_atom.CHARMMBondParameters_show(self, *args)
11401 
11402 
11403  def __str__(self):
11404  """__str__(CHARMMBondParameters self) -> std::string"""
11405  return _IMP_atom.CHARMMBondParameters___str__(self)
11406 
11407 
11408  def __repr__(self):
11409  """__repr__(CHARMMBondParameters self) -> std::string"""
11410  return _IMP_atom.CHARMMBondParameters___repr__(self)
11411 
11412  __swig_destroy__ = _IMP_atom.delete_CHARMMBondParameters
11413  __del__ = lambda self: None
11414 CHARMMBondParameters_swigregister = _IMP_atom.CHARMMBondParameters_swigregister
11415 CHARMMBondParameters_swigregister(CHARMMBondParameters)
11416 
11417 class CHARMMDihedralParameters(object):
11418  """Proxy of C++ IMP::atom::CHARMMDihedralParameters class."""
11419 
11420  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
11421  force_constant = _swig_property(_IMP_atom.CHARMMDihedralParameters_force_constant_get, _IMP_atom.CHARMMDihedralParameters_force_constant_set)
11422  multiplicity = _swig_property(_IMP_atom.CHARMMDihedralParameters_multiplicity_get, _IMP_atom.CHARMMDihedralParameters_multiplicity_set)
11423  ideal = _swig_property(_IMP_atom.CHARMMDihedralParameters_ideal_get, _IMP_atom.CHARMMDihedralParameters_ideal_set)
11424 
11425  def __init__(self):
11426  """__init__(IMP::atom::CHARMMDihedralParameters self) -> CHARMMDihedralParameters"""
11427  this = _IMP_atom.new_CHARMMDihedralParameters()
11428  try:
11429  self.this.append(this)
11430  except __builtin__.Exception:
11431  self.this = this
11432 
11433  def show(self, *args):
11434  """
11435  show(CHARMMDihedralParameters self, _ostream out)
11436  show(CHARMMDihedralParameters self)
11437  """
11438  return _IMP_atom.CHARMMDihedralParameters_show(self, *args)
11439 
11440 
11441  def __str__(self):
11442  """__str__(CHARMMDihedralParameters self) -> std::string"""
11443  return _IMP_atom.CHARMMDihedralParameters___str__(self)
11444 
11445 
11446  def __repr__(self):
11447  """__repr__(CHARMMDihedralParameters self) -> std::string"""
11448  return _IMP_atom.CHARMMDihedralParameters___repr__(self)
11449 
11450  __swig_destroy__ = _IMP_atom.delete_CHARMMDihedralParameters
11451  __del__ = lambda self: None
11452 CHARMMDihedralParameters_swigregister = _IMP_atom.CHARMMDihedralParameters_swigregister
11453 CHARMMDihedralParameters_swigregister(CHARMMDihedralParameters)
11454 
11455 class CHARMMParameters(ForceFieldParameters):
11456  """Proxy of C++ IMP::atom::CHARMMParameters class."""
11457 
11458  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
11459 
11460  def __init__(self, *args):
11461  """
11462  __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name, bool translate_names_to_pdb=False) -> CHARMMParameters
11463  __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name) -> CHARMMParameters
11464  __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name) -> CHARMMParameters
11465  """
11466  this = _IMP_atom.new_CHARMMParameters(*args)
11467  try:
11468  self.this.append(this)
11469  except __builtin__.Exception:
11470  self.this = this
11471 
11472  def add_residue_topology(self, res):
11473  """add_residue_topology(CHARMMParameters self, CHARMMIdealResidueTopology res)"""
11474  return _IMP_atom.CHARMMParameters_add_residue_topology(self, res)
11475 
11476 
11477  def get_residue_topology(self, type):
11478  """get_residue_topology(CHARMMParameters self, ResidueType type) -> CHARMMIdealResidueTopology"""
11479  return _IMP_atom.CHARMMParameters_get_residue_topology(self, type)
11480 
11481 
11482  def add_patch(self, patch):
11483  """add_patch(CHARMMParameters self, CHARMMPatch patch)"""
11484  return _IMP_atom.CHARMMParameters_add_patch(self, patch)
11485 
11486 
11487  def get_patch(self, name):
11488  """get_patch(CHARMMParameters self, std::string name) -> CHARMMPatch"""
11489  return _IMP_atom.CHARMMParameters_get_patch(self, name)
11490 
11491 
11492  def create_topology(self, hierarchy):
11493  """create_topology(CHARMMParameters self, Hierarchy hierarchy) -> CHARMMTopology"""
11494  return _IMP_atom.CHARMMParameters_create_topology(self, hierarchy)
11495 
11496 
11497  def get_bond_parameters(self, type1, type2):
11498  """get_bond_parameters(CHARMMParameters self, std::string type1, std::string type2) -> CHARMMBondParameters"""
11499  return _IMP_atom.CHARMMParameters_get_bond_parameters(self, type1, type2)
11500 
11501 
11502  def get_angle_parameters(self, type1, type2, type3):
11503  """get_angle_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3) -> CHARMMBondParameters"""
11504  return _IMP_atom.CHARMMParameters_get_angle_parameters(self, type1, type2, type3)
11505 
11506 
11507  def get_dihedral_parameters(self, type1, type2, type3, type4):
11508  """get_dihedral_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> IMP::atom::CHARMMDihedralParametersList"""
11509  return _IMP_atom.CHARMMParameters_get_dihedral_parameters(self, type1, type2, type3, type4)
11510 
11511 
11512  def get_improper_parameters(self, type1, type2, type3, type4):
11513  """get_improper_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> CHARMMDihedralParameters"""
11514  return _IMP_atom.CHARMMParameters_get_improper_parameters(self, type1, type2, type3, type4)
11515 
11516 
11517  def create_angles(self, bonds):
11518  """create_angles(CHARMMParameters self, IMP::Particles bonds) -> IMP::Particles"""
11519  return _IMP_atom.CHARMMParameters_create_angles(self, bonds)
11520 
11521 
11522  def create_dihedrals(self, bonds):
11523  """create_dihedrals(CHARMMParameters self, IMP::Particles bonds) -> IMP::Particles"""
11524  return _IMP_atom.CHARMMParameters_create_dihedrals(self, bonds)
11525 
11526 
11527  def get_version_info(self):
11528  """get_version_info(CHARMMParameters self) -> VersionInfo"""
11529  return _IMP_atom.CHARMMParameters_get_version_info(self)
11530 
11531 
11532  def __str__(self):
11533  """__str__(CHARMMParameters self) -> std::string"""
11534  return _IMP_atom.CHARMMParameters___str__(self)
11535 
11536 
11537  def __repr__(self):
11538  """__repr__(CHARMMParameters self) -> std::string"""
11539  return _IMP_atom.CHARMMParameters___repr__(self)
11540 
11541 
11542  @staticmethod
11543  def get_from(o):
11544  return _object_cast_to_CHARMMParameters(o)
11545 
11546 CHARMMParameters_swigregister = _IMP_atom.CHARMMParameters_swigregister
11547 CHARMMParameters_swigregister(CHARMMParameters)
11548 
11549 
11551  """get_heavy_atom_CHARMM_parameters() -> CHARMMParameters"""
11552  return _IMP_atom.get_heavy_atom_CHARMM_parameters()
11553 
11555  """get_all_atom_CHARMM_parameters() -> CHARMMParameters"""
11556  return _IMP_atom.get_all_atom_CHARMM_parameters()
11557 class CHARMMSegmentTopology(IMP.Object):
11558  """Proxy of C++ IMP::atom::CHARMMSegmentTopology class."""
11559 
11560  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
11561 
11562  def remove_residue(self, d):
11563  """remove_residue(CHARMMSegmentTopology self, CHARMMResidueTopology d)"""
11564  return _IMP_atom.CHARMMSegmentTopology_remove_residue(self, d)
11565 
11566 
11567  def remove_residues(self, d):
11568  """remove_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & d)"""
11569  return _IMP_atom.CHARMMSegmentTopology_remove_residues(self, d)
11570 
11571 
11572  def set_residues(self, ps):
11573  """set_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & ps)"""
11574  return _IMP_atom.CHARMMSegmentTopology_set_residues(self, ps)
11575 
11576 
11577  def set_residues_order(self, objs):
11578  """set_residues_order(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
11579  return _IMP_atom.CHARMMSegmentTopology_set_residues_order(self, objs)
11580 
11581 
11582  def add_residue(self, obj):
11583  """add_residue(CHARMMSegmentTopology self, CHARMMResidueTopology obj) -> unsigned int"""
11584  return _IMP_atom.CHARMMSegmentTopology_add_residue(self, obj)
11585 
11586 
11587  def add_residues(self, objs):
11588  """add_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
11589  return _IMP_atom.CHARMMSegmentTopology_add_residues(self, objs)
11590 
11591 
11592  def clear_residues(self):
11593  """clear_residues(CHARMMSegmentTopology self)"""
11594  return _IMP_atom.CHARMMSegmentTopology_clear_residues(self)
11595 
11596 
11597  def get_number_of_residues(self):
11598  """get_number_of_residues(CHARMMSegmentTopology self) -> unsigned int"""
11599  return _IMP_atom.CHARMMSegmentTopology_get_number_of_residues(self)
11600 
11601 
11602  def get_has_residues(self):
11603  """get_has_residues(CHARMMSegmentTopology self) -> bool"""
11604  return _IMP_atom.CHARMMSegmentTopology_get_has_residues(self)
11605 
11606 
11607  def get_residue(self, i):
11608  """get_residue(CHARMMSegmentTopology self, unsigned int i) -> CHARMMResidueTopology"""
11609  return _IMP_atom.CHARMMSegmentTopology_get_residue(self, i)
11610 
11611 
11612  def get_residues(self):
11613  """get_residues(CHARMMSegmentTopology self) -> IMP::atom::CHARMMResidueTopologies"""
11614  return _IMP_atom.CHARMMSegmentTopology_get_residues(self)
11615 
11616 
11617  def reserve_residues(self, sz):
11618  """reserve_residues(CHARMMSegmentTopology self, unsigned int sz)"""
11619  return _IMP_atom.CHARMMSegmentTopology_reserve_residues(self, sz)
11620 
11621 
11622  def get_version_info(self):
11623  """get_version_info(CHARMMSegmentTopology self) -> VersionInfo"""
11624  return _IMP_atom.CHARMMSegmentTopology_get_version_info(self)
11625 
11626 
11627  def __init__(self, *args):
11628  """
11629  __init__(IMP::atom::CHARMMSegmentTopology self, std::string name) -> CHARMMSegmentTopology
11630  __init__(IMP::atom::CHARMMSegmentTopology self) -> CHARMMSegmentTopology
11631  """
11632  this = _IMP_atom.new_CHARMMSegmentTopology(*args)
11633  try:
11634  self.this.append(this)
11635  except __builtin__.Exception:
11636  self.this = this
11637 
11638  def apply_default_patches(self, ff):
11639  """apply_default_patches(CHARMMSegmentTopology self, CHARMMParameters ff)"""
11640  return _IMP_atom.CHARMMSegmentTopology_apply_default_patches(self, ff)
11641 
11642 
11643  def __str__(self):
11644  """__str__(CHARMMSegmentTopology self) -> std::string"""
11645  return _IMP_atom.CHARMMSegmentTopology___str__(self)
11646 
11647 
11648  def __repr__(self):
11649  """__repr__(CHARMMSegmentTopology self) -> std::string"""
11650  return _IMP_atom.CHARMMSegmentTopology___repr__(self)
11651 
11652 
11653  @staticmethod
11654  def get_from(o):
11655  return _object_cast_to_CHARMMSegmentTopology(o)
11656 
11657 CHARMMSegmentTopology_swigregister = _IMP_atom.CHARMMSegmentTopology_swigregister
11658 CHARMMSegmentTopology_swigregister(CHARMMSegmentTopology)
11659 
11660 class CHARMMTopology(IMP.Object):
11661  """Proxy of C++ IMP::atom::CHARMMTopology class."""
11662 
11663  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
11664 
11665  def __init__(self, *args):
11666  """
11667  __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field, std::string name) -> CHARMMTopology
11668  __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field) -> CHARMMTopology
11669  """
11670  this = _IMP_atom.new_CHARMMTopology(*args)
11671  try:
11672  self.this.append(this)
11673  except __builtin__.Exception:
11674  self.this = this
11675 
11676  def get_parameters(self):
11677  """get_parameters(CHARMMTopology self) -> CHARMMParameters"""
11678  return _IMP_atom.CHARMMTopology_get_parameters(self)
11679 
11680 
11681  def add_sequence(self, sequence):
11682  """add_sequence(CHARMMTopology self, std::string sequence)"""
11683  return _IMP_atom.CHARMMTopology_add_sequence(self, sequence)
11684 
11685 
11686  def apply_default_patches(self):
11687  """apply_default_patches(CHARMMTopology self)"""
11688  return _IMP_atom.CHARMMTopology_apply_default_patches(self)
11689 
11690 
11691  def create_hierarchy(self, model):
11692  """create_hierarchy(CHARMMTopology self, Model model) -> Hierarchy"""
11693  return _IMP_atom.CHARMMTopology_create_hierarchy(self, model)
11694 
11695 
11696  def add_atom_types(self, hierarchy):
11697  """add_atom_types(CHARMMTopology self, Hierarchy hierarchy)"""
11698  return _IMP_atom.CHARMMTopology_add_atom_types(self, hierarchy)
11699 
11700 
11701  def add_coordinates(self, hierarchy):
11702  """add_coordinates(CHARMMTopology self, Hierarchy hierarchy)"""
11703  return _IMP_atom.CHARMMTopology_add_coordinates(self, hierarchy)
11704 
11705 
11706  def add_missing_atoms(self, hierarchy):
11707  """add_missing_atoms(CHARMMTopology self, Hierarchy hierarchy)"""
11708  return _IMP_atom.CHARMMTopology_add_missing_atoms(self, hierarchy)
11709 
11710 
11711  def setup_hierarchy(self, hierarchy):
11712  """setup_hierarchy(CHARMMTopology self, Hierarchy hierarchy)"""
11713  return _IMP_atom.CHARMMTopology_setup_hierarchy(self, hierarchy)
11714 
11715 
11716  def add_charges(self, hierarchy):
11717  """add_charges(CHARMMTopology self, Hierarchy hierarchy)"""
11718  return _IMP_atom.CHARMMTopology_add_charges(self, hierarchy)
11719 
11720 
11721  def add_bonds(self, hierarchy):
11722  """add_bonds(CHARMMTopology self, Hierarchy hierarchy) -> IMP::Particles"""
11723  return _IMP_atom.CHARMMTopology_add_bonds(self, hierarchy)
11724 
11725 
11726  def add_dihedrals(self, hierarchy):
11727  """add_dihedrals(CHARMMTopology self, Hierarchy hierarchy) -> IMP::Particles"""
11728  return _IMP_atom.CHARMMTopology_add_dihedrals(self, hierarchy)
11729 
11730 
11731  def add_impropers(self, hierarchy):
11732  """add_impropers(CHARMMTopology self, Hierarchy hierarchy) -> IMP::Particles"""
11733  return _IMP_atom.CHARMMTopology_add_impropers(self, hierarchy)
11734 
11735 
11736  def remove_segment(self, d):
11737  """remove_segment(CHARMMTopology self, CHARMMSegmentTopology d)"""
11738  return _IMP_atom.CHARMMTopology_remove_segment(self, d)
11739 
11740 
11741  def remove_segments(self, d):
11742  """remove_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & d)"""
11743  return _IMP_atom.CHARMMTopology_remove_segments(self, d)
11744 
11745 
11746  def set_segments(self, ps):
11747  """set_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & ps)"""
11748  return _IMP_atom.CHARMMTopology_set_segments(self, ps)
11749 
11750 
11751  def set_segments_order(self, objs):
11752  """set_segments_order(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
11753  return _IMP_atom.CHARMMTopology_set_segments_order(self, objs)
11754 
11755 
11756  def add_segment(self, obj):
11757  """add_segment(CHARMMTopology self, CHARMMSegmentTopology obj) -> unsigned int"""
11758  return _IMP_atom.CHARMMTopology_add_segment(self, obj)
11759 
11760 
11761  def add_segments(self, objs):
11762  """add_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
11763  return _IMP_atom.CHARMMTopology_add_segments(self, objs)
11764 
11765 
11766  def clear_segments(self):
11767  """clear_segments(CHARMMTopology self)"""
11768  return _IMP_atom.CHARMMTopology_clear_segments(self)
11769 
11770 
11771  def get_number_of_segments(self):
11772  """get_number_of_segments(CHARMMTopology self) -> unsigned int"""
11773  return _IMP_atom.CHARMMTopology_get_number_of_segments(self)
11774 
11775 
11776  def get_has_segments(self):
11777  """get_has_segments(CHARMMTopology self) -> bool"""
11778  return _IMP_atom.CHARMMTopology_get_has_segments(self)
11779 
11780 
11781  def get_segment(self, i):
11782  """get_segment(CHARMMTopology self, unsigned int i) -> CHARMMSegmentTopology"""
11783  return _IMP_atom.CHARMMTopology_get_segment(self, i)
11784 
11785 
11786  def get_segments(self):
11787  """get_segments(CHARMMTopology self) -> IMP::atom::CHARMMSegmentTopologies"""
11788  return _IMP_atom.CHARMMTopology_get_segments(self)
11789 
11790 
11791  def reserve_segments(self, sz):
11792  """reserve_segments(CHARMMTopology self, unsigned int sz)"""
11793  return _IMP_atom.CHARMMTopology_reserve_segments(self, sz)
11794 
11795 
11796  def get_version_info(self):
11797  """get_version_info(CHARMMTopology self) -> VersionInfo"""
11798  return _IMP_atom.CHARMMTopology_get_version_info(self)
11799 
11800 
11801  def __str__(self):
11802  """__str__(CHARMMTopology self) -> std::string"""
11803  return _IMP_atom.CHARMMTopology___str__(self)
11804 
11805 
11806  def __repr__(self):
11807  """__repr__(CHARMMTopology self) -> std::string"""
11808  return _IMP_atom.CHARMMTopology___repr__(self)
11809 
11810 
11811  @staticmethod
11812  def get_from(o):
11813  return _object_cast_to_CHARMMTopology(o)
11814 
11815 CHARMMTopology_swigregister = _IMP_atom.CHARMMTopology_swigregister
11816 CHARMMTopology_swigregister(CHARMMTopology)
11817 
11818 class CHARMMStereochemistryRestraint(IMP.Restraint):
11819  """Proxy of C++ IMP::atom::CHARMMStereochemistryRestraint class."""
11820 
11821  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
11822 
11823  def __init__(self, *args):
11824  """
11825  __init__(IMP::atom::CHARMMStereochemistryRestraint self, Hierarchy h, CHARMMTopology topology) -> CHARMMStereochemistryRestraint
11826  __init__(IMP::atom::CHARMMStereochemistryRestraint self, Hierarchy h, CHARMMTopology topology, IMP::ParticlesTemp limit_to_these_particles) -> CHARMMStereochemistryRestraint
11827  """
11828  this = _IMP_atom.new_CHARMMStereochemistryRestraint(*args)
11829  try:
11830  self.this.append(this)
11831  except __builtin__.Exception:
11832  self.this = this
11833 
11834  def get_pair_filter(self):
11835  """get_pair_filter(CHARMMStereochemistryRestraint self) -> StereochemistryPairFilter"""
11836  return _IMP_atom.CHARMMStereochemistryRestraint_get_pair_filter(self)
11837 
11838 
11839  def get_full_pair_filter(self):
11840  """get_full_pair_filter(CHARMMStereochemistryRestraint self) -> StereochemistryPairFilter"""
11841  return _IMP_atom.CHARMMStereochemistryRestraint_get_full_pair_filter(self)
11842 
11843 
11844  def do_get_inputs(self):
11845  """do_get_inputs(CHARMMStereochemistryRestraint self) -> IMP::ModelObjectsTemp"""
11846  return _IMP_atom.CHARMMStereochemistryRestraint_do_get_inputs(self)
11847 
11848 
11849  def get_version_info(self):
11850  """get_version_info(CHARMMStereochemistryRestraint self) -> VersionInfo"""
11851  return _IMP_atom.CHARMMStereochemistryRestraint_get_version_info(self)
11852 
11853 
11854  def __str__(self):
11855  """__str__(CHARMMStereochemistryRestraint self) -> std::string"""
11856  return _IMP_atom.CHARMMStereochemistryRestraint___str__(self)
11857 
11858 
11859  def __repr__(self):
11860  """__repr__(CHARMMStereochemistryRestraint self) -> std::string"""
11861  return _IMP_atom.CHARMMStereochemistryRestraint___repr__(self)
11862 
11863 
11864  @staticmethod
11865  def get_from(o):
11866  return _object_cast_to_CHARMMStereochemistryRestraint(o)
11867 
11868 CHARMMStereochemistryRestraint_swigregister = _IMP_atom.CHARMMStereochemistryRestraint_swigregister
11869 CHARMMStereochemistryRestraint_swigregister(CHARMMStereochemistryRestraint)
11870 
11871 
11872 def add_bonds(*args):
11873  """
11874  add_bonds(Hierarchy d, ForceFieldParameters ffp)
11875  add_bonds(Hierarchy d)
11876  """
11877  return _IMP_atom.add_bonds(*args)
11878 
11879 def add_radii(*args):
11880  """
11881  add_radii(Hierarchy d, ForceFieldParameters ffp, FloatKey radius_key)
11882  add_radii(Hierarchy d, ForceFieldParameters ffp)
11883  add_radii(Hierarchy d)
11884  """
11885  return _IMP_atom.add_radii(*args)
11886 ALBER = _IMP_atom.ALBER
11887 HARPAZ = _IMP_atom.HARPAZ
11888 ANDERSSON = _IMP_atom.ANDERSSON
11889 TSAI = _IMP_atom.TSAI
11890 QUILLIN = _IMP_atom.QUILLIN
11891 SQUIRE = _IMP_atom.SQUIRE
11892 
11893 def get_protein_density_from_reference(densityReference):
11894  """get_protein_density_from_reference(IMP::atom::ProteinDensityReference densityReference) -> double"""
11895  return _IMP_atom.get_protein_density_from_reference(densityReference)
11896 
11897 def get_volume_from_mass(*args):
11898  """
11899  get_volume_from_mass(double m, IMP::atom::ProteinDensityReference ref) -> double
11900  get_volume_from_mass(double m) -> double
11901  """
11902  return _IMP_atom.get_volume_from_mass(*args)
11903 
11904 def get_mass_from_volume(*args):
11905  """
11906  get_mass_from_volume(double v, IMP::atom::ProteinDensityReference ref) -> double
11907  get_mass_from_volume(double v) -> double
11908  """
11909  return _IMP_atom.get_mass_from_volume(*args)
11910 
11912  """get_mass_from_number_of_residues(unsigned int num_aa) -> double"""
11913  return _IMP_atom.get_mass_from_number_of_residues(num_aa)
11914 
11916  """get_volume_from_residue_type(ResidueType rt) -> double"""
11917  return _IMP_atom.get_volume_from_residue_type(rt)
11918 
11919 def get_molarity(n, volume):
11920  """get_molarity(double n, double volume) -> double"""
11921  return _IMP_atom.get_molarity(n, volume)
11922 
11923 def get_kd(na, nb, nab, volume):
11924  """get_kd(double na, double nb, double nab, double volume) -> double"""
11925  return _IMP_atom.get_kd(na, nb, nab, volume)
11926 
11927 def get_einstein_diffusion_coefficient(r, temp=-1):
11928  """
11929  get_einstein_diffusion_coefficient(double r, double temp=-1) -> double
11930  get_einstein_diffusion_coefficient(double r) -> double
11931  """
11932  return _IMP_atom.get_einstein_diffusion_coefficient(r, temp)
11933 
11935  """
11936  get_einstein_rotational_diffusion_coefficient(double r, double temp=-1) -> double
11937  get_einstein_rotational_diffusion_coefficient(double r) -> double
11938  """
11939  return _IMP_atom.get_einstein_rotational_diffusion_coefficient(r, temp)
11940 
11941 def get_diffusion_length(*args):
11942  """
11943  get_diffusion_length(double D, double t) -> double
11944  get_diffusion_length(double D, double force, double t, double temp=-1) -> double
11945  get_diffusion_length(double D, double force, double t) -> double
11946  """
11947  return _IMP_atom.get_diffusion_length(*args)
11948 
11949 def get_diffusion_angle(D, dtfs):
11950  """get_diffusion_angle(double D, double dtfs) -> double"""
11951  return _IMP_atom.get_diffusion_angle(D, dtfs)
11952 
11953 def get_diffusion_coefficient(*args):
11954  """
11955  get_diffusion_coefficient(IMP::algebra::Vector3Ds const & displacements, double dt) -> double
11956  get_diffusion_coefficient(IMP::algebra::Vector3Ds const & displacements, IMP::Floats const & dts) -> double
11957  """
11958  return _IMP_atom.get_diffusion_coefficient(*args)
11959 
11960 def get_rotational_diffusion_coefficient(orientations, dt):
11961  """get_rotational_diffusion_coefficient(IMP::algebra::Rotation3Ds const & orientations, double dt) -> double"""
11962  return _IMP_atom.get_rotational_diffusion_coefficient(orientations, dt)
11963 
11964 def get_energy_in_femto_joules(energy_in_kcal_per_mol):
11965  """get_energy_in_femto_joules(double energy_in_kcal_per_mol) -> double"""
11966  return _IMP_atom.get_energy_in_femto_joules(energy_in_kcal_per_mol)
11967 
11968 def get_force_in_femto_newtons(force_in_kcal_per_mol_per_angstrom):
11969  """get_force_in_femto_newtons(double force_in_kcal_per_mol_per_angstrom) -> double"""
11970  return _IMP_atom.get_force_in_femto_newtons(force_in_kcal_per_mol_per_angstrom)
11971 
11972 def get_spring_constant_in_femto_newtons_per_angstrom(k_in_kcal_per_mol_per_angstrom_square):
11973  """get_spring_constant_in_femto_newtons_per_angstrom(double k_in_kcal_per_mol_per_angstrom_square) -> double"""
11974  return _IMP_atom.get_spring_constant_in_femto_newtons_per_angstrom(k_in_kcal_per_mol_per_angstrom_square)
11975 class EzRestraint(IMP.Restraint):
11976  """Proxy of C++ IMP::atom::EzRestraint class."""
11977 
11978  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
11979 
11980  def __init__(self, m, ps):
11981  """__init__(IMP::atom::EzRestraint self, Model m, _ParticleIndexesAdaptor ps) -> EzRestraint"""
11982  this = _IMP_atom.new_EzRestraint(m, ps)
11983  try:
11984  self.this.append(this)
11985  except __builtin__.Exception:
11986  self.this = this
11987 
11988  def get_version_info(self):
11989  """get_version_info(EzRestraint self) -> VersionInfo"""
11990  return _IMP_atom.EzRestraint_get_version_info(self)
11991 
11992 
11993  def __str__(self):
11994  """__str__(EzRestraint self) -> std::string"""
11995  return _IMP_atom.EzRestraint___str__(self)
11996 
11997 
11998  def __repr__(self):
11999  """__repr__(EzRestraint self) -> std::string"""
12000  return _IMP_atom.EzRestraint___repr__(self)
12001 
12002 
12003  @staticmethod
12004  def get_from(o):
12005  return _object_cast_to_EzRestraint(o)
12006 
12007 EzRestraint_swigregister = _IMP_atom.EzRestraint_swigregister
12008 EzRestraint_swigregister(EzRestraint)
12009 
12010 
12011 def create_protein(*args):
12012  """
12013  create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0, double volume=-1, bool ismol=True) -> Hierarchy
12014  create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0, double volume=-1) -> Hierarchy
12015  create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0) -> Hierarchy
12016  create_protein(Model m, std::string name, double target_radius, int number_of_residues) -> Hierarchy
12017  create_protein(Model m, std::string name, double target_radius, IMP::Ints const domain_boundaries) -> Hierarchy
12018  """
12019  return _IMP_atom.create_protein(*args)
12020 
12022  """
12023  create_simplified_along_backbone(Hierarchy input, int num_res, bool keep_detailed=False) -> Hierarchy
12024  create_simplified_along_backbone(Hierarchy input, int num_res) -> Hierarchy
12025  create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments, bool keep_detailed=False) -> Hierarchy
12026  create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments) -> Hierarchy
12027  """
12028  return _IMP_atom.create_simplified_along_backbone(*args)
12029 
12030 def create_simplified_from_volume(h, resolution):
12031  """create_simplified_from_volume(Hierarchy h, double resolution) -> Hierarchy"""
12032  return _IMP_atom.create_simplified_from_volume(h, resolution)
12033 
12034 def create_simplified_assembly_from_volume(h, resolution):
12035  """create_simplified_assembly_from_volume(Hierarchy h, double resolution) -> Hierarchy"""
12036  return _IMP_atom.create_simplified_assembly_from_volume(h, resolution)
12037 
12038 def get_residue_indexes(h):
12039  """get_residue_indexes(Hierarchy h) -> IMP::Ints"""
12040  return _IMP_atom.get_residue_indexes(h)
12041 
12042 def get_residue_type(*args):
12043  """
12044  get_residue_type(char c) -> ResidueType
12045  get_residue_type(Hierarchy h) -> ResidueType
12046  """
12047  return _IMP_atom.get_residue_type(*args)
12048 
12049 def get_atom_type(h):
12050  """get_atom_type(Hierarchy h) -> AtomType"""
12051  return _IMP_atom.get_atom_type(h)
12052 
12053 def get_domain_name(h):
12054  """get_domain_name(Hierarchy h) -> std::string"""
12055  return _IMP_atom.get_domain_name(h)
12056 
12058  """
12059  create_excluded_volume_restraint(IMP::atom::Selections const & s) -> Restraint
12060  create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs, double resolution=-1) -> Restraint
12061  create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs) -> Restraint
12062  """
12063  return _IMP_atom.create_excluded_volume_restraint(*args)
12064 
12065 def setup_as_approximation(*args):
12066  """
12067  setup_as_approximation(Particle h, IMP::ParticlesTemp const & other, double resolution=-1)
12068  setup_as_approximation(Particle h, IMP::ParticlesTemp const & other)
12069  setup_as_approximation(Hierarchy h, double resolution=-1)
12070  setup_as_approximation(Hierarchy h)
12071  """
12072  return _IMP_atom.setup_as_approximation(*args)
12073 class _HierarchyTreeVertexIndex(object):
12074  """Proxy of C++ IMP::atom::HierarchyTreeVertexIndex class."""
12075 
12076  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12077  __repr__ = _swig_repr
12078 
12079  def __init__(self):
12080  """__init__(IMP::atom::HierarchyTreeVertexIndex self) -> _HierarchyTreeVertexIndex"""
12081  this = _IMP_atom.new__HierarchyTreeVertexIndex()
12082  try:
12083  self.this.append(this)
12084  except __builtin__.Exception:
12085  self.this = this
12086  __swig_destroy__ = _IMP_atom.delete__HierarchyTreeVertexIndex
12087  __del__ = lambda self: None
12088 _HierarchyTreeVertexIndex_swigregister = _IMP_atom._HierarchyTreeVertexIndex_swigregister
12089 _HierarchyTreeVertexIndex_swigregister(_HierarchyTreeVertexIndex)
12090 
12091 
12092 def show_as_graphviz(name, out):
12093  """show_as_graphviz(IMP::atom::HierarchyTree const & name, TextOutput out)"""
12094  return _IMP_atom.show_as_graphviz(name, out)
12095 
12096 def get_vertex_index(g):
12097  """get_vertex_index(IMP::atom::HierarchyTree const & g) -> _HierarchyTreeVertexIndex"""
12098  return _IMP_atom.get_vertex_index(g)
12099 
12100 def get_hierarchy_tree(h):
12101  """get_hierarchy_tree(Hierarchy h) -> IMP::atom::HierarchyTree"""
12102  return _IMP_atom.get_hierarchy_tree(h)
12103 class HierarchyGeometry(IMP.display.SingletonGeometry):
12104  """Proxy of C++ IMP::atom::HierarchyGeometry class."""
12105 
12106  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12107 
12108  def __init__(self, d, resolution=0):
12109  """
12110  __init__(IMP::atom::HierarchyGeometry self, Hierarchy d, double resolution=0) -> HierarchyGeometry
12111  __init__(IMP::atom::HierarchyGeometry self, Hierarchy d) -> HierarchyGeometry
12112  """
12113  this = _IMP_atom.new_HierarchyGeometry(d, resolution)
12114  try:
12115  self.this.append(this)
12116  except __builtin__.Exception:
12117  self.this = this
12118 
12119  def get_version_info(self):
12120  """get_version_info(HierarchyGeometry self) -> VersionInfo"""
12121  return _IMP_atom.HierarchyGeometry_get_version_info(self)
12122 
12123 
12124  def __str__(self):
12125  """__str__(HierarchyGeometry self) -> std::string"""
12126  return _IMP_atom.HierarchyGeometry___str__(self)
12127 
12128 
12129  def __repr__(self):
12130  """__repr__(HierarchyGeometry self) -> std::string"""
12131  return _IMP_atom.HierarchyGeometry___repr__(self)
12132 
12133 
12134  @staticmethod
12135  def get_from(o):
12136  return _object_cast_to_HierarchyGeometry(o)
12137 
12138 HierarchyGeometry_swigregister = _IMP_atom.HierarchyGeometry_swigregister
12139 HierarchyGeometry_swigregister(HierarchyGeometry)
12140 
12141 class HierarchiesGeometry(IMP.display.SingletonsGeometry):
12142  """Proxy of C++ IMP::atom::HierarchiesGeometry class."""
12143 
12144  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12145 
12146  def __init__(self, sc, resolution=-1):
12147  """
12148  __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc, double resolution=-1) -> HierarchiesGeometry
12149  __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc) -> HierarchiesGeometry
12150  """
12151  this = _IMP_atom.new_HierarchiesGeometry(sc, resolution)
12152  try:
12153  self.this.append(this)
12154  except __builtin__.Exception:
12155  self.this = this
12156 
12157  def get_version_info(self):
12158  """get_version_info(HierarchiesGeometry self) -> VersionInfo"""
12159  return _IMP_atom.HierarchiesGeometry_get_version_info(self)
12160 
12161 
12162  def __str__(self):
12163  """__str__(HierarchiesGeometry self) -> std::string"""
12164  return _IMP_atom.HierarchiesGeometry___str__(self)
12165 
12166 
12167  def __repr__(self):
12168  """__repr__(HierarchiesGeometry self) -> std::string"""
12169  return _IMP_atom.HierarchiesGeometry___repr__(self)
12170 
12171 
12172  @staticmethod
12173  def get_from(o):
12174  return _object_cast_to_HierarchiesGeometry(o)
12175 
12176 HierarchiesGeometry_swigregister = _IMP_atom.HierarchiesGeometry_swigregister
12177 HierarchiesGeometry_swigregister(HierarchiesGeometry)
12178 
12179 
12180 def transform(*args):
12181  """
12182  transform(Hierarchy h, Transformation3D tr)
12183  transform(Hierarchy h, Transformation3D tr)
12184  """
12185  return _IMP_atom.transform(*args)
12186 class DopePairScore(_ADopeBase):
12187  """Proxy of C++ IMP::atom::DopePairScore class."""
12188 
12189  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12190 
12191  def __init__(self, *args):
12192  """
12193  __init__(IMP::atom::DopePairScore self, double threshold) -> DopePairScore
12194  __init__(IMP::atom::DopePairScore self) -> DopePairScore
12195  __init__(IMP::atom::DopePairScore self, double threshold, TextInput data_file) -> DopePairScore
12196  """
12197  this = _IMP_atom.new_DopePairScore(*args)
12198  try:
12199  self.this.append(this)
12200  except __builtin__.Exception:
12201  self.this = this
12202 
12203  def __str__(self):
12204  """__str__(DopePairScore self) -> std::string"""
12205  return _IMP_atom.DopePairScore___str__(self)
12206 
12207 
12208  def __repr__(self):
12209  """__repr__(DopePairScore self) -> std::string"""
12210  return _IMP_atom.DopePairScore___repr__(self)
12211 
12212 
12213  @staticmethod
12214  def get_from(o):
12215  return _object_cast_to_DopePairScore(o)
12216 
12217  __swig_destroy__ = _IMP_atom.delete_DopePairScore
12218  __del__ = lambda self: None
12219 DopePairScore_swigregister = _IMP_atom.DopePairScore_swigregister
12220 DopePairScore_swigregister(DopePairScore)
12221 
12222 
12223 def add_dope_score_data(h):
12224  """add_dope_score_data(Hierarchy h)"""
12225  return _IMP_atom.add_dope_score_data(h)
12226 class OrientedSoapPairScore(_OrientedSoapBase):
12227  """Proxy of C++ IMP::atom::OrientedSoapPairScore class."""
12228 
12229  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12230 
12231  def __init__(self, library):
12232  """__init__(IMP::atom::OrientedSoapPairScore self, std::string library) -> OrientedSoapPairScore"""
12233  this = _IMP_atom.new_OrientedSoapPairScore(library)
12234  try:
12235  self.this.append(this)
12236  except __builtin__.Exception:
12237  self.this = this
12238 
12239  def get_pair_filter(self):
12240  """get_pair_filter(OrientedSoapPairScore self) -> SoapPairFilter"""
12241  return _IMP_atom.OrientedSoapPairScore_get_pair_filter(self)
12242 
12243 
12244  def __str__(self):
12245  """__str__(OrientedSoapPairScore self) -> std::string"""
12246  return _IMP_atom.OrientedSoapPairScore___str__(self)
12247 
12248 
12249  def __repr__(self):
12250  """__repr__(OrientedSoapPairScore self) -> std::string"""
12251  return _IMP_atom.OrientedSoapPairScore___repr__(self)
12252 
12253 
12254  @staticmethod
12255  def get_from(o):
12256  return _object_cast_to_OrientedSoapPairScore(o)
12257 
12258  __swig_destroy__ = _IMP_atom.delete_OrientedSoapPairScore
12259  __del__ = lambda self: None
12260 OrientedSoapPairScore_swigregister = _IMP_atom.OrientedSoapPairScore_swigregister
12261 OrientedSoapPairScore_swigregister(OrientedSoapPairScore)
12262 
12263 class SameResiduePairFilter(IMP.PairPredicate):
12264  """Proxy of C++ IMP::atom::SameResiduePairFilter class."""
12265 
12266  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12267 
12268  def __init__(self):
12269  """__init__(IMP::atom::SameResiduePairFilter self) -> SameResiduePairFilter"""
12270  this = _IMP_atom.new_SameResiduePairFilter()
12271  try:
12272  self.this.append(this)
12273  except __builtin__.Exception:
12274  self.this = this
12275 
12276  def do_get_inputs(self, m, pis):
12277  """do_get_inputs(SameResiduePairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
12278  return _IMP_atom.SameResiduePairFilter_do_get_inputs(self, m, pis)
12279 
12280 
12281  def get_value(self, *args):
12282  """
12283  get_value(SameResiduePairFilter self, IMP::ParticlePair const & a) -> int
12284  get_value(SameResiduePairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
12285  """
12286  return _IMP_atom.SameResiduePairFilter_get_value(self, *args)
12287 
12288 
12289  def get_value_index(self, *args):
12290  """
12291  get_value_index(SameResiduePairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
12292  get_value_index(SameResiduePairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
12293  """
12294  return _IMP_atom.SameResiduePairFilter_get_value_index(self, *args)
12295 
12296 
12297  def get_version_info(self):
12298  """get_version_info(SameResiduePairFilter self) -> VersionInfo"""
12299  return _IMP_atom.SameResiduePairFilter_get_version_info(self)
12300 
12301 
12302  def __str__(self):
12303  """__str__(SameResiduePairFilter self) -> std::string"""
12304  return _IMP_atom.SameResiduePairFilter___str__(self)
12305 
12306 
12307  def __repr__(self):
12308  """__repr__(SameResiduePairFilter self) -> std::string"""
12309  return _IMP_atom.SameResiduePairFilter___repr__(self)
12310 
12311 
12312  @staticmethod
12313  def get_from(o):
12314  return _object_cast_to_SameResiduePairFilter(o)
12315 
12316 SameResiduePairFilter_swigregister = _IMP_atom.SameResiduePairFilter_swigregister
12317 SameResiduePairFilter_swigregister(SameResiduePairFilter)
12318 
12319 class RemoveRigidMotionOptimizerState(IMP.OptimizerState):
12320  """Proxy of C++ IMP::atom::RemoveRigidMotionOptimizerState class."""
12321 
12322  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12323 
12324  def __init__(self, m, pis):
12325  """__init__(IMP::atom::RemoveRigidMotionOptimizerState self, Model m, _ParticleIndexesAdaptor pis) -> RemoveRigidMotionOptimizerState"""
12326  this = _IMP_atom.new_RemoveRigidMotionOptimizerState(m, pis)
12327  try:
12328  self.this.append(this)
12329  except __builtin__.Exception:
12330  self.this = this
12331 
12332  def set_particles(self, pis):
12333  """set_particles(RemoveRigidMotionOptimizerState self, IMP::Particles const & pis)"""
12334  return _IMP_atom.RemoveRigidMotionOptimizerState_set_particles(self, pis)
12335 
12336 
12337  def remove_rigid_motion(self):
12338  """remove_rigid_motion(RemoveRigidMotionOptimizerState self)"""
12339  return _IMP_atom.RemoveRigidMotionOptimizerState_remove_rigid_motion(self)
12340 
12341 
12342  def get_version_info(self):
12343  """get_version_info(RemoveRigidMotionOptimizerState self) -> VersionInfo"""
12344  return _IMP_atom.RemoveRigidMotionOptimizerState_get_version_info(self)
12345 
12346 
12347  def __str__(self):
12348  """__str__(RemoveRigidMotionOptimizerState self) -> std::string"""
12349  return _IMP_atom.RemoveRigidMotionOptimizerState___str__(self)
12350 
12351 
12352  def __repr__(self):
12353  """__repr__(RemoveRigidMotionOptimizerState self) -> std::string"""
12354  return _IMP_atom.RemoveRigidMotionOptimizerState___repr__(self)
12355 
12356 
12357  @staticmethod
12358  def get_from(o):
12359  return _object_cast_to_RemoveRigidMotionOptimizerState(o)
12360 
12361 RemoveRigidMotionOptimizerState_swigregister = _IMP_atom.RemoveRigidMotionOptimizerState_swigregister
12362 RemoveRigidMotionOptimizerState_swigregister(RemoveRigidMotionOptimizerState)
12363 
12364 class BerendsenThermostatOptimizerState(IMP.OptimizerState):
12365  """Proxy of C++ IMP::atom::BerendsenThermostatOptimizerState class."""
12366 
12367  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12368 
12369  def __init__(self, pis, temperature, tau):
12370  """__init__(IMP::atom::BerendsenThermostatOptimizerState self, IMP::Particles const & pis, double temperature, double tau) -> BerendsenThermostatOptimizerState"""
12371  this = _IMP_atom.new_BerendsenThermostatOptimizerState(pis, temperature, tau)
12372  try:
12373  self.this.append(this)
12374  except __builtin__.Exception:
12375  self.this = this
12376 
12377  def set_particles(self, pis):
12378  """set_particles(BerendsenThermostatOptimizerState self, IMP::Particles const & pis)"""
12379  return _IMP_atom.BerendsenThermostatOptimizerState_set_particles(self, pis)
12380 
12381 
12382  def get_temperature(self):
12383  """get_temperature(BerendsenThermostatOptimizerState self) -> double"""
12384  return _IMP_atom.BerendsenThermostatOptimizerState_get_temperature(self)
12385 
12386 
12387  def get_tau(self):
12388  """get_tau(BerendsenThermostatOptimizerState self) -> double"""
12389  return _IMP_atom.BerendsenThermostatOptimizerState_get_tau(self)
12390 
12391 
12392  def set_temperature(self, temperature):
12393  """set_temperature(BerendsenThermostatOptimizerState self, double temperature)"""
12394  return _IMP_atom.BerendsenThermostatOptimizerState_set_temperature(self, temperature)
12395 
12396 
12397  def set_tau(self, tau):
12398  """set_tau(BerendsenThermostatOptimizerState self, double tau)"""
12399  return _IMP_atom.BerendsenThermostatOptimizerState_set_tau(self, tau)
12400 
12401 
12402  def rescale_velocities(self):
12403  """rescale_velocities(BerendsenThermostatOptimizerState self)"""
12404  return _IMP_atom.BerendsenThermostatOptimizerState_rescale_velocities(self)
12405 
12406 
12407  def get_version_info(self):
12408  """get_version_info(BerendsenThermostatOptimizerState self) -> VersionInfo"""
12409  return _IMP_atom.BerendsenThermostatOptimizerState_get_version_info(self)
12410 
12411 
12412  def __str__(self):
12413  """__str__(BerendsenThermostatOptimizerState self) -> std::string"""
12414  return _IMP_atom.BerendsenThermostatOptimizerState___str__(self)
12415 
12416 
12417  def __repr__(self):
12418  """__repr__(BerendsenThermostatOptimizerState self) -> std::string"""
12419  return _IMP_atom.BerendsenThermostatOptimizerState___repr__(self)
12420 
12421 
12422  @staticmethod
12423  def get_from(o):
12424  return _object_cast_to_BerendsenThermostatOptimizerState(o)
12425 
12426 BerendsenThermostatOptimizerState_swigregister = _IMP_atom.BerendsenThermostatOptimizerState_swigregister
12427 BerendsenThermostatOptimizerState_swigregister(BerendsenThermostatOptimizerState)
12428 
12429 class LangevinThermostatOptimizerState(IMP.OptimizerState):
12430  """Proxy of C++ IMP::atom::LangevinThermostatOptimizerState class."""
12431 
12432  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12433 
12434  def __init__(self, m, pis, temperature, gamma):
12435  """__init__(IMP::atom::LangevinThermostatOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature, double gamma) -> LangevinThermostatOptimizerState"""
12436  this = _IMP_atom.new_LangevinThermostatOptimizerState(m, pis, temperature, gamma)
12437  try:
12438  self.this.append(this)
12439  except __builtin__.Exception:
12440  self.this = this
12441 
12442  def set_particles(self, pis):
12443  """set_particles(LangevinThermostatOptimizerState self, IMP::Particles const & pis)"""
12444  return _IMP_atom.LangevinThermostatOptimizerState_set_particles(self, pis)
12445 
12446 
12447  def get_temperature(self):
12448  """get_temperature(LangevinThermostatOptimizerState self) -> double"""
12449  return _IMP_atom.LangevinThermostatOptimizerState_get_temperature(self)
12450 
12451 
12452  def get_gamma(self):
12453  """get_gamma(LangevinThermostatOptimizerState self) -> double"""
12454  return _IMP_atom.LangevinThermostatOptimizerState_get_gamma(self)
12455 
12456 
12457  def set_temperature(self, temperature):
12458  """set_temperature(LangevinThermostatOptimizerState self, double temperature)"""
12459  return _IMP_atom.LangevinThermostatOptimizerState_set_temperature(self, temperature)
12460 
12461 
12462  def set_gamma(self, gamma):
12463  """set_gamma(LangevinThermostatOptimizerState self, double gamma)"""
12464  return _IMP_atom.LangevinThermostatOptimizerState_set_gamma(self, gamma)
12465 
12466 
12467  def rescale_velocities(self):
12468  """rescale_velocities(LangevinThermostatOptimizerState self)"""
12469  return _IMP_atom.LangevinThermostatOptimizerState_rescale_velocities(self)
12470 
12471 
12472  def get_version_info(self):
12473  """get_version_info(LangevinThermostatOptimizerState self) -> VersionInfo"""
12474  return _IMP_atom.LangevinThermostatOptimizerState_get_version_info(self)
12475 
12476 
12477  def __str__(self):
12478  """__str__(LangevinThermostatOptimizerState self) -> std::string"""
12479  return _IMP_atom.LangevinThermostatOptimizerState___str__(self)
12480 
12481 
12482  def __repr__(self):
12483  """__repr__(LangevinThermostatOptimizerState self) -> std::string"""
12484  return _IMP_atom.LangevinThermostatOptimizerState___repr__(self)
12485 
12486 
12487  @staticmethod
12488  def get_from(o):
12489  return _object_cast_to_LangevinThermostatOptimizerState(o)
12490 
12491 LangevinThermostatOptimizerState_swigregister = _IMP_atom.LangevinThermostatOptimizerState_swigregister
12492 LangevinThermostatOptimizerState_swigregister(LangevinThermostatOptimizerState)
12493 
12494 class PDBSelector(IMP.Object):
12495  """Proxy of C++ IMP::atom::PDBSelector class."""
12496 
12497  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12498 
12499  def __init__(self, name):
12500  """__init__(IMP::atom::PDBSelector self, std::string name) -> PDBSelector"""
12501  if self.__class__ == PDBSelector:
12502  _self = None
12503  else:
12504  _self = self
12505  this = _IMP_atom.new_PDBSelector(_self, name)
12506  try:
12507  self.this.append(this)
12508  except __builtin__.Exception:
12509  self.this = this
12510 
12511  if self.__class__ != PDBSelector:
12512  _director_objects.register(self)
12513 
12514 
12515 
12516 
12517  def get_is_selected(self, pdb_line):
12518  """get_is_selected(PDBSelector self, std::string const & pdb_line) -> bool"""
12519  return _IMP_atom.PDBSelector_get_is_selected(self, pdb_line)
12520 
12521  __swig_destroy__ = _IMP_atom.delete_PDBSelector
12522  __del__ = lambda self: None
12523 
12524  def __str__(self):
12525  """__str__(PDBSelector self) -> std::string"""
12526  return _IMP_atom.PDBSelector___str__(self)
12527 
12528 
12529  def __repr__(self):
12530  """__repr__(PDBSelector self) -> std::string"""
12531  return _IMP_atom.PDBSelector___repr__(self)
12532 
12533 
12534  @staticmethod
12535  def get_from(o):
12536  return _object_cast_to_PDBSelector(o)
12537 
12538 
12539  def get_type_name(self):
12540  return self.__class__.__name__
12541  def do_show(self, out):
12542  pass
12543  def get_version_info(self):
12544  if"IMP::atom" == "IMP":
12545  return VersionInfo(self.__module__,
12546  __import__(self.__module__).get_module_version())
12547  else:
12548  return IMP.VersionInfo(self.__module__,
12549  __import__(self.__module__).get_module_version())
12550  @staticmethod
12551  def get_from(o):
12552  return _object_cast_to_PDBSelector(o)
12553 
12554 
12555  def __and__(self, s):
12556  return AndPDBSelector(self, s)
12557  def __or__(self, s):
12558  return OrPDBSelector(self, s)
12559  def __xor__(self, s):
12560  return XorPDBSelector(self, s)
12561  def __invert__(self):
12562  return NotPDBSelector(self)
12563  def __sub__(self, s):
12564  return AndPDBSelector(self, NotPDBSelector(s))
12565 
12566  def __disown__(self):
12567  self.this.disown()
12568  _IMP_atom.disown_PDBSelector(self)
12569  return weakref_proxy(self)
12570 
12571  def do_destroy(self):
12572  """do_destroy(PDBSelector self)"""
12573  return _IMP_atom.PDBSelector_do_destroy(self)
12574 
12575 PDBSelector_swigregister = _IMP_atom.PDBSelector_swigregister
12576 PDBSelector_swigregister(PDBSelector)
12577 
12578 class NonAlternativePDBSelector(PDBSelector):
12579  """Proxy of C++ IMP::atom::NonAlternativePDBSelector class."""
12580 
12581  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12582 
12583  def __init__(self, *args):
12584  """
12585  __init__(IMP::atom::NonAlternativePDBSelector self, std::string name) -> NonAlternativePDBSelector
12586  __init__(IMP::atom::NonAlternativePDBSelector self) -> NonAlternativePDBSelector
12587  """
12588  this = _IMP_atom.new_NonAlternativePDBSelector(*args)
12589  try:
12590  self.this.append(this)
12591  except __builtin__.Exception:
12592  self.this = this
12593 
12594  def get_version_info(self):
12595  """get_version_info(NonAlternativePDBSelector self) -> VersionInfo"""
12596  return _IMP_atom.NonAlternativePDBSelector_get_version_info(self)
12597 
12598 
12599  def __str__(self):
12600  """__str__(NonAlternativePDBSelector self) -> std::string"""
12601  return _IMP_atom.NonAlternativePDBSelector___str__(self)
12602 
12603 
12604  def __repr__(self):
12605  """__repr__(NonAlternativePDBSelector self) -> std::string"""
12606  return _IMP_atom.NonAlternativePDBSelector___repr__(self)
12607 
12608 
12609  @staticmethod
12610  def get_from(o):
12611  return _object_cast_to_NonAlternativePDBSelector(o)
12612 
12613 NonAlternativePDBSelector_swigregister = _IMP_atom.NonAlternativePDBSelector_swigregister
12614 NonAlternativePDBSelector_swigregister(NonAlternativePDBSelector)
12615 
12616 class ATOMPDBSelector(NonAlternativePDBSelector):
12617  """Proxy of C++ IMP::atom::ATOMPDBSelector class."""
12618 
12619  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12620 
12621  def __init__(self, *args):
12622  """
12623  __init__(IMP::atom::ATOMPDBSelector self, std::string name) -> ATOMPDBSelector
12624  __init__(IMP::atom::ATOMPDBSelector self) -> ATOMPDBSelector
12625  """
12626  this = _IMP_atom.new_ATOMPDBSelector(*args)
12627  try:
12628  self.this.append(this)
12629  except __builtin__.Exception:
12630  self.this = this
12631 
12632  def __str__(self):
12633  """__str__(ATOMPDBSelector self) -> std::string"""
12634  return _IMP_atom.ATOMPDBSelector___str__(self)
12635 
12636 
12637  def __repr__(self):
12638  """__repr__(ATOMPDBSelector self) -> std::string"""
12639  return _IMP_atom.ATOMPDBSelector___repr__(self)
12640 
12641 
12642  @staticmethod
12643  def get_from(o):
12644  return _object_cast_to_ATOMPDBSelector(o)
12645 
12646 ATOMPDBSelector_swigregister = _IMP_atom.ATOMPDBSelector_swigregister
12647 ATOMPDBSelector_swigregister(ATOMPDBSelector)
12648 
12649 class CAlphaPDBSelector(NonAlternativePDBSelector):
12650  """Proxy of C++ IMP::atom::CAlphaPDBSelector class."""
12651 
12652  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12653 
12654  def __init__(self, *args):
12655  """
12656  __init__(IMP::atom::CAlphaPDBSelector self, std::string name) -> CAlphaPDBSelector
12657  __init__(IMP::atom::CAlphaPDBSelector self) -> CAlphaPDBSelector
12658  """
12659  this = _IMP_atom.new_CAlphaPDBSelector(*args)
12660  try:
12661  self.this.append(this)
12662  except __builtin__.Exception:
12663  self.this = this
12664 
12665  def __str__(self):
12666  """__str__(CAlphaPDBSelector self) -> std::string"""
12667  return _IMP_atom.CAlphaPDBSelector___str__(self)
12668 
12669 
12670  def __repr__(self):
12671  """__repr__(CAlphaPDBSelector self) -> std::string"""
12672  return _IMP_atom.CAlphaPDBSelector___repr__(self)
12673 
12674 
12675  @staticmethod
12676  def get_from(o):
12677  return _object_cast_to_CAlphaPDBSelector(o)
12678 
12679 CAlphaPDBSelector_swigregister = _IMP_atom.CAlphaPDBSelector_swigregister
12680 CAlphaPDBSelector_swigregister(CAlphaPDBSelector)
12681 
12682 class CBetaPDBSelector(NonAlternativePDBSelector):
12683  """Proxy of C++ IMP::atom::CBetaPDBSelector class."""
12684 
12685  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12686 
12687  def __init__(self, *args):
12688  """
12689  __init__(IMP::atom::CBetaPDBSelector self, std::string name) -> CBetaPDBSelector
12690  __init__(IMP::atom::CBetaPDBSelector self) -> CBetaPDBSelector
12691  """
12692  this = _IMP_atom.new_CBetaPDBSelector(*args)
12693  try:
12694  self.this.append(this)
12695  except __builtin__.Exception:
12696  self.this = this
12697 
12698  def __str__(self):
12699  """__str__(CBetaPDBSelector self) -> std::string"""
12700  return _IMP_atom.CBetaPDBSelector___str__(self)
12701 
12702 
12703  def __repr__(self):
12704  """__repr__(CBetaPDBSelector self) -> std::string"""
12705  return _IMP_atom.CBetaPDBSelector___repr__(self)
12706 
12707 
12708  @staticmethod
12709  def get_from(o):
12710  return _object_cast_to_CBetaPDBSelector(o)
12711 
12712 CBetaPDBSelector_swigregister = _IMP_atom.CBetaPDBSelector_swigregister
12713 CBetaPDBSelector_swigregister(CBetaPDBSelector)
12714 
12715 class AtomTypePDBSelector(PDBSelector):
12716  """Proxy of C++ IMP::atom::AtomTypePDBSelector class."""
12717 
12718  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12719 
12720  def __init__(self, *args):
12721  """
12722  __init__(IMP::atom::AtomTypePDBSelector self, IMP::Strings atom_types, std::string name) -> AtomTypePDBSelector
12723  __init__(IMP::atom::AtomTypePDBSelector self, IMP::Strings atom_types) -> AtomTypePDBSelector
12724  """
12725  this = _IMP_atom.new_AtomTypePDBSelector(*args)
12726  try:
12727  self.this.append(this)
12728  except __builtin__.Exception:
12729  self.this = this
12730 
12731  def get_version_info(self):
12732  """get_version_info(AtomTypePDBSelector self) -> VersionInfo"""
12733  return _IMP_atom.AtomTypePDBSelector_get_version_info(self)
12734 
12735 
12736  def __str__(self):
12737  """__str__(AtomTypePDBSelector self) -> std::string"""
12738  return _IMP_atom.AtomTypePDBSelector___str__(self)
12739 
12740 
12741  def __repr__(self):
12742  """__repr__(AtomTypePDBSelector self) -> std::string"""
12743  return _IMP_atom.AtomTypePDBSelector___repr__(self)
12744 
12745 
12746  @staticmethod
12747  def get_from(o):
12748  return _object_cast_to_AtomTypePDBSelector(o)
12749 
12750 AtomTypePDBSelector_swigregister = _IMP_atom.AtomTypePDBSelector_swigregister
12751 AtomTypePDBSelector_swigregister(AtomTypePDBSelector)
12752 
12753 class ResidueTypePDBSelector(PDBSelector):
12754  """Proxy of C++ IMP::atom::ResidueTypePDBSelector class."""
12755 
12756  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12757 
12758  def __init__(self, *args):
12759  """
12760  __init__(IMP::atom::ResidueTypePDBSelector self, IMP::Strings residue_types, std::string name) -> ResidueTypePDBSelector
12761  __init__(IMP::atom::ResidueTypePDBSelector self, IMP::Strings residue_types) -> ResidueTypePDBSelector
12762  """
12763  this = _IMP_atom.new_ResidueTypePDBSelector(*args)
12764  try:
12765  self.this.append(this)
12766  except __builtin__.Exception:
12767  self.this = this
12768 
12769  def get_version_info(self):
12770  """get_version_info(ResidueTypePDBSelector self) -> VersionInfo"""
12771  return _IMP_atom.ResidueTypePDBSelector_get_version_info(self)
12772 
12773 
12774  def __str__(self):
12775  """__str__(ResidueTypePDBSelector self) -> std::string"""
12776  return _IMP_atom.ResidueTypePDBSelector___str__(self)
12777 
12778 
12779  def __repr__(self):
12780  """__repr__(ResidueTypePDBSelector self) -> std::string"""
12781  return _IMP_atom.ResidueTypePDBSelector___repr__(self)
12782 
12783 
12784  @staticmethod
12785  def get_from(o):
12786  return _object_cast_to_ResidueTypePDBSelector(o)
12787 
12788 ResidueTypePDBSelector_swigregister = _IMP_atom.ResidueTypePDBSelector_swigregister
12789 ResidueTypePDBSelector_swigregister(ResidueTypePDBSelector)
12790 
12791 class CPDBSelector(NonAlternativePDBSelector):
12792  """Proxy of C++ IMP::atom::CPDBSelector class."""
12793 
12794  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12795 
12796  def __init__(self, *args):
12797  """
12798  __init__(IMP::atom::CPDBSelector self, std::string name) -> CPDBSelector
12799  __init__(IMP::atom::CPDBSelector self) -> CPDBSelector
12800  """
12801  this = _IMP_atom.new_CPDBSelector(*args)
12802  try:
12803  self.this.append(this)
12804  except __builtin__.Exception:
12805  self.this = this
12806 
12807  def __str__(self):
12808  """__str__(CPDBSelector self) -> std::string"""
12809  return _IMP_atom.CPDBSelector___str__(self)
12810 
12811 
12812  def __repr__(self):
12813  """__repr__(CPDBSelector self) -> std::string"""
12814  return _IMP_atom.CPDBSelector___repr__(self)
12815 
12816 
12817  @staticmethod
12818  def get_from(o):
12819  return _object_cast_to_CPDBSelector(o)
12820 
12821 CPDBSelector_swigregister = _IMP_atom.CPDBSelector_swigregister
12822 CPDBSelector_swigregister(CPDBSelector)
12823 
12824 class NPDBSelector(NonAlternativePDBSelector):
12825  """Proxy of C++ IMP::atom::NPDBSelector class."""
12826 
12827  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12828 
12829  def __init__(self, *args):
12830  """
12831  __init__(IMP::atom::NPDBSelector self, std::string name) -> NPDBSelector
12832  __init__(IMP::atom::NPDBSelector self) -> NPDBSelector
12833  """
12834  this = _IMP_atom.new_NPDBSelector(*args)
12835  try:
12836  self.this.append(this)
12837  except __builtin__.Exception:
12838  self.this = this
12839 
12840  def __str__(self):
12841  """__str__(NPDBSelector self) -> std::string"""
12842  return _IMP_atom.NPDBSelector___str__(self)
12843 
12844 
12845  def __repr__(self):
12846  """__repr__(NPDBSelector self) -> std::string"""
12847  return _IMP_atom.NPDBSelector___repr__(self)
12848 
12849 
12850  @staticmethod
12851  def get_from(o):
12852  return _object_cast_to_NPDBSelector(o)
12853 
12854 NPDBSelector_swigregister = _IMP_atom.NPDBSelector_swigregister
12855 NPDBSelector_swigregister(NPDBSelector)
12856 
12857 class AllPDBSelector(PDBSelector):
12858  """Proxy of C++ IMP::atom::AllPDBSelector class."""
12859 
12860  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12861 
12862  def __init__(self, *args):
12863  """
12864  __init__(IMP::atom::AllPDBSelector self, std::string name) -> AllPDBSelector
12865  __init__(IMP::atom::AllPDBSelector self) -> AllPDBSelector
12866  """
12867  this = _IMP_atom.new_AllPDBSelector(*args)
12868  try:
12869  self.this.append(this)
12870  except __builtin__.Exception:
12871  self.this = this
12872 
12873  def get_version_info(self):
12874  """get_version_info(AllPDBSelector self) -> VersionInfo"""
12875  return _IMP_atom.AllPDBSelector_get_version_info(self)
12876 
12877 
12878  def __str__(self):
12879  """__str__(AllPDBSelector self) -> std::string"""
12880  return _IMP_atom.AllPDBSelector___str__(self)
12881 
12882 
12883  def __repr__(self):
12884  """__repr__(AllPDBSelector self) -> std::string"""
12885  return _IMP_atom.AllPDBSelector___repr__(self)
12886 
12887 
12888  @staticmethod
12889  def get_from(o):
12890  return _object_cast_to_AllPDBSelector(o)
12891 
12892 AllPDBSelector_swigregister = _IMP_atom.AllPDBSelector_swigregister
12893 AllPDBSelector_swigregister(AllPDBSelector)
12894 
12895 class ChainPDBSelector(NonAlternativePDBSelector):
12896  """Proxy of C++ IMP::atom::ChainPDBSelector class."""
12897 
12898  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12899 
12900  def __init__(self, *args):
12901  """
12902  __init__(IMP::atom::ChainPDBSelector self, std::string const & chains, std::string name) -> ChainPDBSelector
12903  __init__(IMP::atom::ChainPDBSelector self, std::string const & chains) -> ChainPDBSelector
12904  """
12905  this = _IMP_atom.new_ChainPDBSelector(*args)
12906  try:
12907  self.this.append(this)
12908  except __builtin__.Exception:
12909  self.this = this
12910 
12911  def __str__(self):
12912  """__str__(ChainPDBSelector self) -> std::string"""
12913  return _IMP_atom.ChainPDBSelector___str__(self)
12914 
12915 
12916  def __repr__(self):
12917  """__repr__(ChainPDBSelector self) -> std::string"""
12918  return _IMP_atom.ChainPDBSelector___repr__(self)
12919 
12920 
12921  @staticmethod
12922  def get_from(o):
12923  return _object_cast_to_ChainPDBSelector(o)
12924 
12925 ChainPDBSelector_swigregister = _IMP_atom.ChainPDBSelector_swigregister
12926 ChainPDBSelector_swigregister(ChainPDBSelector)
12927 
12928 class WaterPDBSelector(NonAlternativePDBSelector):
12929  """Proxy of C++ IMP::atom::WaterPDBSelector class."""
12930 
12931  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12932 
12933  def __init__(self, *args):
12934  """
12935  __init__(IMP::atom::WaterPDBSelector self, std::string name) -> WaterPDBSelector
12936  __init__(IMP::atom::WaterPDBSelector self) -> WaterPDBSelector
12937  """
12938  this = _IMP_atom.new_WaterPDBSelector(*args)
12939  try:
12940  self.this.append(this)
12941  except __builtin__.Exception:
12942  self.this = this
12943 
12944  def __str__(self):
12945  """__str__(WaterPDBSelector self) -> std::string"""
12946  return _IMP_atom.WaterPDBSelector___str__(self)
12947 
12948 
12949  def __repr__(self):
12950  """__repr__(WaterPDBSelector self) -> std::string"""
12951  return _IMP_atom.WaterPDBSelector___repr__(self)
12952 
12953 
12954  @staticmethod
12955  def get_from(o):
12956  return _object_cast_to_WaterPDBSelector(o)
12957 
12958 WaterPDBSelector_swigregister = _IMP_atom.WaterPDBSelector_swigregister
12959 WaterPDBSelector_swigregister(WaterPDBSelector)
12960 
12961 class HydrogenPDBSelector(NonAlternativePDBSelector):
12962  """Proxy of C++ IMP::atom::HydrogenPDBSelector class."""
12963 
12964  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12965 
12966  def __init__(self, *args):
12967  """
12968  __init__(IMP::atom::HydrogenPDBSelector self, std::string name) -> HydrogenPDBSelector
12969  __init__(IMP::atom::HydrogenPDBSelector self) -> HydrogenPDBSelector
12970  """
12971  this = _IMP_atom.new_HydrogenPDBSelector(*args)
12972  try:
12973  self.this.append(this)
12974  except __builtin__.Exception:
12975  self.this = this
12976 
12977  def __str__(self):
12978  """__str__(HydrogenPDBSelector self) -> std::string"""
12979  return _IMP_atom.HydrogenPDBSelector___str__(self)
12980 
12981 
12982  def __repr__(self):
12983  """__repr__(HydrogenPDBSelector self) -> std::string"""
12984  return _IMP_atom.HydrogenPDBSelector___repr__(self)
12985 
12986 
12987  @staticmethod
12988  def get_from(o):
12989  return _object_cast_to_HydrogenPDBSelector(o)
12990 
12991 HydrogenPDBSelector_swigregister = _IMP_atom.HydrogenPDBSelector_swigregister
12992 HydrogenPDBSelector_swigregister(HydrogenPDBSelector)
12993 
12994 class NonWaterNonHydrogenPDBSelector(NonAlternativePDBSelector):
12995  """Proxy of C++ IMP::atom::NonWaterNonHydrogenPDBSelector class."""
12996 
12997  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12998 
12999  def __init__(self, *args):
13000  """
13001  __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self, std::string name) -> NonWaterNonHydrogenPDBSelector
13002  __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self) -> NonWaterNonHydrogenPDBSelector
13003  """
13004  this = _IMP_atom.new_NonWaterNonHydrogenPDBSelector(*args)
13005  try:
13006  self.this.append(this)
13007  except __builtin__.Exception:
13008  self.this = this
13009 
13010  def __str__(self):
13011  """__str__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
13012  return _IMP_atom.NonWaterNonHydrogenPDBSelector___str__(self)
13013 
13014 
13015  def __repr__(self):
13016  """__repr__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
13017  return _IMP_atom.NonWaterNonHydrogenPDBSelector___repr__(self)
13018 
13019 
13020  @staticmethod
13021  def get_from(o):
13022  return _object_cast_to_NonWaterNonHydrogenPDBSelector(o)
13023 
13024 NonWaterNonHydrogenPDBSelector_swigregister = _IMP_atom.NonWaterNonHydrogenPDBSelector_swigregister
13025 NonWaterNonHydrogenPDBSelector_swigregister(NonWaterNonHydrogenPDBSelector)
13026 
13027 class NonHydrogenPDBSelector(NonAlternativePDBSelector):
13028  """Proxy of C++ IMP::atom::NonHydrogenPDBSelector class."""
13029 
13030  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13031 
13032  def __init__(self, *args):
13033  """
13034  __init__(IMP::atom::NonHydrogenPDBSelector self, std::string name) -> NonHydrogenPDBSelector
13035  __init__(IMP::atom::NonHydrogenPDBSelector self) -> NonHydrogenPDBSelector
13036  """
13037  this = _IMP_atom.new_NonHydrogenPDBSelector(*args)
13038  try:
13039  self.this.append(this)
13040  except __builtin__.Exception:
13041  self.this = this
13042 
13043  def __str__(self):
13044  """__str__(NonHydrogenPDBSelector self) -> std::string"""
13045  return _IMP_atom.NonHydrogenPDBSelector___str__(self)
13046 
13047 
13048  def __repr__(self):
13049  """__repr__(NonHydrogenPDBSelector self) -> std::string"""
13050  return _IMP_atom.NonHydrogenPDBSelector___repr__(self)
13051 
13052 
13053  @staticmethod
13054  def get_from(o):
13055  return _object_cast_to_NonHydrogenPDBSelector(o)
13056 
13057 NonHydrogenPDBSelector_swigregister = _IMP_atom.NonHydrogenPDBSelector_swigregister
13058 NonHydrogenPDBSelector_swigregister(NonHydrogenPDBSelector)
13059 
13060 class NonWaterPDBSelector(NonAlternativePDBSelector):
13061  """Proxy of C++ IMP::atom::NonWaterPDBSelector class."""
13062 
13063  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13064 
13065  def __init__(self, *args):
13066  """
13067  __init__(IMP::atom::NonWaterPDBSelector self, std::string name) -> NonWaterPDBSelector
13068  __init__(IMP::atom::NonWaterPDBSelector self) -> NonWaterPDBSelector
13069  """
13070  this = _IMP_atom.new_NonWaterPDBSelector(*args)
13071  try:
13072  self.this.append(this)
13073  except __builtin__.Exception:
13074  self.this = this
13075 
13076  def __str__(self):
13077  """__str__(NonWaterPDBSelector self) -> std::string"""
13078  return _IMP_atom.NonWaterPDBSelector___str__(self)
13079 
13080 
13081  def __repr__(self):
13082  """__repr__(NonWaterPDBSelector self) -> std::string"""
13083  return _IMP_atom.NonWaterPDBSelector___repr__(self)
13084 
13085 
13086  @staticmethod
13087  def get_from(o):
13088  return _object_cast_to_NonWaterPDBSelector(o)
13089 
13090 NonWaterPDBSelector_swigregister = _IMP_atom.NonWaterPDBSelector_swigregister
13091 NonWaterPDBSelector_swigregister(NonWaterPDBSelector)
13092 
13093 class BackbonePDBSelector(NonWaterNonHydrogenPDBSelector):
13094  """Proxy of C++ IMP::atom::BackbonePDBSelector class."""
13095 
13096  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13097 
13098  def __init__(self, *args):
13099  """
13100  __init__(IMP::atom::BackbonePDBSelector self, std::string name) -> BackbonePDBSelector
13101  __init__(IMP::atom::BackbonePDBSelector self) -> BackbonePDBSelector
13102  """
13103  this = _IMP_atom.new_BackbonePDBSelector(*args)
13104  try:
13105  self.this.append(this)
13106  except __builtin__.Exception:
13107  self.this = this
13108 
13109  def __str__(self):
13110  """__str__(BackbonePDBSelector self) -> std::string"""
13111  return _IMP_atom.BackbonePDBSelector___str__(self)
13112 
13113 
13114  def __repr__(self):
13115  """__repr__(BackbonePDBSelector self) -> std::string"""
13116  return _IMP_atom.BackbonePDBSelector___repr__(self)
13117 
13118 
13119  @staticmethod
13120  def get_from(o):
13121  return _object_cast_to_BackbonePDBSelector(o)
13122 
13123 BackbonePDBSelector_swigregister = _IMP_atom.BackbonePDBSelector_swigregister
13124 BackbonePDBSelector_swigregister(BackbonePDBSelector)
13125 
13126 class PPDBSelector(NonAlternativePDBSelector):
13127  """Proxy of C++ IMP::atom::PPDBSelector class."""
13128 
13129  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13130 
13131  def __init__(self, *args):
13132  """
13133  __init__(IMP::atom::PPDBSelector self, std::string name) -> PPDBSelector
13134  __init__(IMP::atom::PPDBSelector self) -> PPDBSelector
13135  """
13136  this = _IMP_atom.new_PPDBSelector(*args)
13137  try:
13138  self.this.append(this)
13139  except __builtin__.Exception:
13140  self.this = this
13141 
13142  def __str__(self):
13143  """__str__(PPDBSelector self) -> std::string"""
13144  return _IMP_atom.PPDBSelector___str__(self)
13145 
13146 
13147  def __repr__(self):
13148  """__repr__(PPDBSelector self) -> std::string"""
13149  return _IMP_atom.PPDBSelector___repr__(self)
13150 
13151 
13152  @staticmethod
13153  def get_from(o):
13154  return _object_cast_to_PPDBSelector(o)
13155 
13156 PPDBSelector_swigregister = _IMP_atom.PPDBSelector_swigregister
13157 PPDBSelector_swigregister(PPDBSelector)
13158 
13159 class AndPDBSelector(PDBSelector):
13160  """Proxy of C++ IMP::atom::AndPDBSelector class."""
13161 
13162  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13163 
13164  def get_version_info(self):
13165  """get_version_info(AndPDBSelector self) -> VersionInfo"""
13166  return _IMP_atom.AndPDBSelector_get_version_info(self)
13167 
13168 
13169  def __init__(self, a, b):
13170  """__init__(IMP::atom::AndPDBSelector self, PDBSelector a, PDBSelector b) -> AndPDBSelector"""
13171  this = _IMP_atom.new_AndPDBSelector(a, b)
13172  try:
13173  self.this.append(this)
13174  except __builtin__.Exception:
13175  self.this = this
13176 
13177  def __str__(self):
13178  """__str__(AndPDBSelector self) -> std::string"""
13179  return _IMP_atom.AndPDBSelector___str__(self)
13180 
13181 
13182  def __repr__(self):
13183  """__repr__(AndPDBSelector self) -> std::string"""
13184  return _IMP_atom.AndPDBSelector___repr__(self)
13185 
13186 
13187  @staticmethod
13188  def get_from(o):
13189  return _object_cast_to_AndPDBSelector(o)
13190 
13191 AndPDBSelector_swigregister = _IMP_atom.AndPDBSelector_swigregister
13192 AndPDBSelector_swigregister(AndPDBSelector)
13193 
13194 class OrPDBSelector(PDBSelector):
13195  """Proxy of C++ IMP::atom::OrPDBSelector class."""
13196 
13197  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13198 
13199  def get_version_info(self):
13200  """get_version_info(OrPDBSelector self) -> VersionInfo"""
13201  return _IMP_atom.OrPDBSelector_get_version_info(self)
13202 
13203 
13204  def __init__(self, a, b):
13205  """__init__(IMP::atom::OrPDBSelector self, PDBSelector a, PDBSelector b) -> OrPDBSelector"""
13206  this = _IMP_atom.new_OrPDBSelector(a, b)
13207  try:
13208  self.this.append(this)
13209  except __builtin__.Exception:
13210  self.this = this
13211 
13212  def __str__(self):
13213  """__str__(OrPDBSelector self) -> std::string"""
13214  return _IMP_atom.OrPDBSelector___str__(self)
13215 
13216 
13217  def __repr__(self):
13218  """__repr__(OrPDBSelector self) -> std::string"""
13219  return _IMP_atom.OrPDBSelector___repr__(self)
13220 
13221 
13222  @staticmethod
13223  def get_from(o):
13224  return _object_cast_to_OrPDBSelector(o)
13225 
13226 OrPDBSelector_swigregister = _IMP_atom.OrPDBSelector_swigregister
13227 OrPDBSelector_swigregister(OrPDBSelector)
13228 
13229 class XorPDBSelector(PDBSelector):
13230  """Proxy of C++ IMP::atom::XorPDBSelector class."""
13231 
13232  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13233 
13234  def get_version_info(self):
13235  """get_version_info(XorPDBSelector self) -> VersionInfo"""
13236  return _IMP_atom.XorPDBSelector_get_version_info(self)
13237 
13238 
13239  def __init__(self, a, b):
13240  """__init__(IMP::atom::XorPDBSelector self, PDBSelector a, PDBSelector b) -> XorPDBSelector"""
13241  this = _IMP_atom.new_XorPDBSelector(a, b)
13242  try:
13243  self.this.append(this)
13244  except __builtin__.Exception:
13245  self.this = this
13246 
13247  def __str__(self):
13248  """__str__(XorPDBSelector self) -> std::string"""
13249  return _IMP_atom.XorPDBSelector___str__(self)
13250 
13251 
13252  def __repr__(self):
13253  """__repr__(XorPDBSelector self) -> std::string"""
13254  return _IMP_atom.XorPDBSelector___repr__(self)
13255 
13256 
13257  @staticmethod
13258  def get_from(o):
13259  return _object_cast_to_XorPDBSelector(o)
13260 
13261 XorPDBSelector_swigregister = _IMP_atom.XorPDBSelector_swigregister
13262 XorPDBSelector_swigregister(XorPDBSelector)
13263 
13264 class NotPDBSelector(PDBSelector):
13265  """Proxy of C++ IMP::atom::NotPDBSelector class."""
13266 
13267  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13268 
13269  def get_version_info(self):
13270  """get_version_info(NotPDBSelector self) -> VersionInfo"""
13271  return _IMP_atom.NotPDBSelector_get_version_info(self)
13272 
13273 
13274  def __init__(self, a):
13275  """__init__(IMP::atom::NotPDBSelector self, PDBSelector a) -> NotPDBSelector"""
13276  this = _IMP_atom.new_NotPDBSelector(a)
13277  try:
13278  self.this.append(this)
13279  except __builtin__.Exception:
13280  self.this = this
13281 
13282  def __str__(self):
13283  """__str__(NotPDBSelector self) -> std::string"""
13284  return _IMP_atom.NotPDBSelector___str__(self)
13285 
13286 
13287  def __repr__(self):
13288  """__repr__(NotPDBSelector self) -> std::string"""
13289  return _IMP_atom.NotPDBSelector___repr__(self)
13290 
13291 
13292  @staticmethod
13293  def get_from(o):
13294  return _object_cast_to_NotPDBSelector(o)
13295 
13296 NotPDBSelector_swigregister = _IMP_atom.NotPDBSelector_swigregister
13297 NotPDBSelector_swigregister(NotPDBSelector)
13298 
13299 
13300 def get_default_pdb_selector():
13301  """get_default_pdb_selector() -> PDBSelector"""
13302  return _IMP_atom.get_default_pdb_selector()
13303 
13304 def read_pdb(*args):
13305  """
13306  read_pdb(TextInput input, Model model, PDBSelector selector, bool select_first_model=True, bool no_radii=False) -> Hierarchy
13307  read_pdb(TextInput input, Model model, PDBSelector selector, bool select_first_model=True) -> Hierarchy
13308  read_pdb(TextInput input, Model model, PDBSelector selector) -> Hierarchy
13309  read_pdb(TextInput input, Model model) -> Hierarchy
13310  read_pdb(TextInput input, int model, Hierarchy h)
13311  """
13312  return _IMP_atom.read_pdb(*args)
13313 
13314 def read_multimodel_pdb(*args):
13315  """
13316  read_multimodel_pdb(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> IMP::atom::Hierarchies
13317  read_multimodel_pdb(TextInput input, Model model, PDBSelector selector) -> IMP::atom::Hierarchies
13318  read_multimodel_pdb(TextInput input, Model model) -> IMP::atom::Hierarchies
13319  """
13320  return _IMP_atom.read_multimodel_pdb(*args)
13321 
13322 def write_pdb(mhd, out, model=1):
13323  """
13324  write_pdb(Selection mhd, TextOutput out, unsigned int model=1)
13325  write_pdb(Selection mhd, TextOutput out)
13326  """
13327  return _IMP_atom.write_pdb(mhd, out, model)
13328 
13329 def write_pdb_of_c_alphas(mhd, out, model=1):
13330  """
13331  write_pdb_of_c_alphas(Selection mhd, TextOutput out, unsigned int model=1)
13332  write_pdb_of_c_alphas(Selection mhd, TextOutput out)
13333  """
13334  return _IMP_atom.write_pdb_of_c_alphas(mhd, out, model)
13335 
13336 def write_multimodel_pdb(mhd, out):
13337  """write_multimodel_pdb(IMP::atom::Hierarchies const & mhd, TextOutput out)"""
13338  return _IMP_atom.write_multimodel_pdb(mhd, out)
13339 
13340 def get_pdb_string(*args):
13341  """
13342  get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1, char res_icode, double occupancy=1.00, double tempFactor=0.00, IMP::atom::Element e) -> std::string
13343  get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1, char res_icode, double occupancy=1.00, double tempFactor=0.00) -> std::string
13344  get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1, char res_icode, double occupancy=1.00) -> std::string
13345  get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1, char res_icode) -> std::string
13346  get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1) -> std::string
13347  get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain) -> std::string
13348  get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt) -> std::string
13349  get_pdb_string(Vector3D v, int index=-1, AtomType at) -> std::string
13350  get_pdb_string(Vector3D v, int index=-1) -> std::string
13351  get_pdb_string(Vector3D v) -> std::string
13352  """
13353  return _IMP_atom.get_pdb_string(*args)
13354 
13355 def get_pdb_conect_record_string(arg1, arg2):
13356  """get_pdb_conect_record_string(int arg1, int arg2) -> std::string"""
13357  return _IMP_atom.get_pdb_conect_record_string(arg1, arg2)
13358 class WritePDBOptimizerState(IMP.OptimizerState):
13359  """Proxy of C++ IMP::atom::WritePDBOptimizerState class."""
13360 
13361  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13362 
13363  def __init__(self, *args):
13364  """
13365  __init__(IMP::atom::WritePDBOptimizerState self, Model m, _ParticleIndexesAdaptor pis, std::string filename) -> WritePDBOptimizerState
13366  __init__(IMP::atom::WritePDBOptimizerState self, IMP::atom::Hierarchies const mh, std::string filename) -> WritePDBOptimizerState
13367  """
13368  this = _IMP_atom.new_WritePDBOptimizerState(*args)
13369  try:
13370  self.this.append(this)
13371  except __builtin__.Exception:
13372  self.this = this
13373 
13374  def get_version_info(self):
13375  """get_version_info(WritePDBOptimizerState self) -> VersionInfo"""
13376  return _IMP_atom.WritePDBOptimizerState_get_version_info(self)
13377 
13378 
13379  def __str__(self):
13380  """__str__(WritePDBOptimizerState self) -> std::string"""
13381  return _IMP_atom.WritePDBOptimizerState___str__(self)
13382 
13383 
13384  def __repr__(self):
13385  """__repr__(WritePDBOptimizerState self) -> std::string"""
13386  return _IMP_atom.WritePDBOptimizerState___repr__(self)
13387 
13388 
13389  @staticmethod
13390  def get_from(o):
13391  return _object_cast_to_WritePDBOptimizerState(o)
13392 
13393 WritePDBOptimizerState_swigregister = _IMP_atom.WritePDBOptimizerState_swigregister
13394 WritePDBOptimizerState_swigregister(WritePDBOptimizerState)
13395 
13396 
13397 def read_multimodel_mmcif(*args):
13398  """
13399  read_multimodel_mmcif(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> IMP::atom::Hierarchies
13400  read_multimodel_mmcif(TextInput input, Model model, PDBSelector selector) -> IMP::atom::Hierarchies
13401  read_multimodel_mmcif(TextInput input, Model model) -> IMP::atom::Hierarchies
13402  """
13403  return _IMP_atom.read_multimodel_mmcif(*args)
13404 
13405 def read_mmcif(*args):
13406  """
13407  read_mmcif(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> Hierarchy
13408  read_mmcif(TextInput input, Model model, PDBSelector selector) -> Hierarchy
13409  read_mmcif(TextInput input, Model model) -> Hierarchy
13410  """
13411  return _IMP_atom.read_mmcif(*args)
13412 
13413 def get_kt(T):
13414  """get_kt(double T) -> double"""
13415  return _IMP_atom.get_kt(T)
13416 class CAAngleRestraint(IMP.Restraint):
13417  """Proxy of C++ IMP::atom::CAAngleRestraint class."""
13418 
13419  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13420 
13421  def __init__(self, m, p1, p2, p3, phi0, score):
13422  """__init__(IMP::atom::CAAngleRestraint self, Model m, _ParticleIndexAdaptor p1, _ParticleIndexAdaptor p2, _ParticleIndexAdaptor p3, IMP::Floats phi0, IMP::Floats score) -> CAAngleRestraint"""
13423  this = _IMP_atom.new_CAAngleRestraint(m, p1, p2, p3, phi0, score)
13424  try:
13425  self.this.append(this)
13426  except __builtin__.Exception:
13427  self.this = this
13428 
13429  def do_get_inputs(self):
13430  """do_get_inputs(CAAngleRestraint self) -> IMP::ModelObjectsTemp"""
13431  return _IMP_atom.CAAngleRestraint_do_get_inputs(self)
13432 
13433 
13434  def get_version_info(self):
13435  """get_version_info(CAAngleRestraint self) -> VersionInfo"""
13436  return _IMP_atom.CAAngleRestraint_get_version_info(self)
13437 
13438 
13439  def __str__(self):
13440  """__str__(CAAngleRestraint self) -> std::string"""
13441  return _IMP_atom.CAAngleRestraint___str__(self)
13442 
13443 
13444  def __repr__(self):
13445  """__repr__(CAAngleRestraint self) -> std::string"""
13446  return _IMP_atom.CAAngleRestraint___repr__(self)
13447 
13448 
13449  @staticmethod
13450  def get_from(o):
13451  return _object_cast_to_CAAngleRestraint(o)
13452 
13453 CAAngleRestraint_swigregister = _IMP_atom.CAAngleRestraint_swigregister
13454 CAAngleRestraint_swigregister(CAAngleRestraint)
13455 
13456 class CADihedralRestraint(IMP.Restraint):
13457  """Proxy of C++ IMP::atom::CADihedralRestraint class."""
13458 
13459  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13460 
13461  def __init__(self, m, p1, p2, p3, p4, p5, phi0, phi1, score):
13462  """__init__(IMP::atom::CADihedralRestraint self, Model m, _ParticleIndexAdaptor p1, _ParticleIndexAdaptor p2, _ParticleIndexAdaptor p3, _ParticleIndexAdaptor p4, _ParticleIndexAdaptor p5, IMP::Floats phi0, IMP::Floats phi1, IMP::Floats score) -> CADihedralRestraint"""
13463  this = _IMP_atom.new_CADihedralRestraint(m, p1, p2, p3, p4, p5, phi0, phi1, score)
13464  try:
13465  self.this.append(this)
13466  except __builtin__.Exception:
13467  self.this = this
13468 
13469  def do_get_inputs(self):
13470  """do_get_inputs(CADihedralRestraint self) -> IMP::ModelObjectsTemp"""
13471  return _IMP_atom.CADihedralRestraint_do_get_inputs(self)
13472 
13473 
13474  def get_version_info(self):
13475  """get_version_info(CADihedralRestraint self) -> VersionInfo"""
13476  return _IMP_atom.CADihedralRestraint_get_version_info(self)
13477 
13478 
13479  def __str__(self):
13480  """__str__(CADihedralRestraint self) -> std::string"""
13481  return _IMP_atom.CADihedralRestraint___str__(self)
13482 
13483 
13484  def __repr__(self):
13485  """__repr__(CADihedralRestraint self) -> std::string"""
13486  return _IMP_atom.CADihedralRestraint___repr__(self)
13487 
13488 
13489  @staticmethod
13490  def get_from(o):
13491  return _object_cast_to_CADihedralRestraint(o)
13492 
13493 CADihedralRestraint_swigregister = _IMP_atom.CADihedralRestraint_swigregister
13494 CADihedralRestraint_swigregister(CADihedralRestraint)
13495 
13496 class StructureSource(IMP.Decorator):
13497  """Proxy of C++ IMP::atom::StructureSource class."""
13498 
13499  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13500 
13501  def get_source_id(self):
13502  """get_source_id(StructureSource self) -> std::string"""
13503  return _IMP_atom.StructureSource_get_source_id(self)
13504 
13505 
13506  def get_source_chain_id(self):
13507  """get_source_chain_id(StructureSource self) -> std::string"""
13508  return _IMP_atom.StructureSource_get_source_chain_id(self)
13509 
13510 
13511  def set_source_id(self, source_id):
13512  """set_source_id(StructureSource self, std::string source_id)"""
13513  return _IMP_atom.StructureSource_set_source_id(self, source_id)
13514 
13515 
13516  def set_source_chain_id(self, source_chain_id):
13517  """set_source_chain_id(StructureSource self, std::string source_chain_id)"""
13518  return _IMP_atom.StructureSource_set_source_chain_id(self, source_chain_id)
13519 
13520 
13521  def __init__(self, *args):
13522  """
13523  __init__(IMP::atom::StructureSource self) -> StructureSource
13524  __init__(IMP::atom::StructureSource self, Model m, ParticleIndex id) -> StructureSource
13525  __init__(IMP::atom::StructureSource self, _ParticleAdaptor d) -> StructureSource
13526  """
13527  this = _IMP_atom.new_StructureSource(*args)
13528  try:
13529  self.this.append(this)
13530  except __builtin__.Exception:
13531  self.this = this
13532 
13533  def get_is_setup(*args):
13534  """
13535  get_is_setup(Model m, ParticleIndex pi) -> bool
13536  get_is_setup(_ParticleAdaptor p) -> bool
13537  """
13538  return _IMP_atom.StructureSource_get_is_setup(*args)
13539 
13540  get_is_setup = staticmethod(get_is_setup)
13541 
13542  def show(self, *args):
13543  """
13544  show(StructureSource self, _ostream out)
13545  show(StructureSource self)
13546  """
13547  return _IMP_atom.StructureSource_show(self, *args)
13548 
13549 
13550  def setup_particle(*args):
13551  """
13552  setup_particle(Model m, ParticleIndex pi, std::string source_id, std::string source_chain_id) -> StructureSource
13553  setup_particle(_ParticleAdaptor decorator, std::string source_id, std::string source_chain_id) -> StructureSource
13554  """
13555  return _IMP_atom.StructureSource_setup_particle(*args)
13556 
13557  setup_particle = staticmethod(setup_particle)
13558 
13559  def add_attribute(self, *args):
13560  """
13561  add_attribute(StructureSource self, FloatKey k, IMP::Float v, bool opt)
13562  add_attribute(StructureSource self, FloatKey a0, IMP::Float a1)
13563  add_attribute(StructureSource self, IntKey a0, IMP::Int a1)
13564  add_attribute(StructureSource self, StringKey a0, IMP::String a1)
13565  add_attribute(StructureSource self, ParticleIndexKey a0, Particle a1)
13566  add_attribute(StructureSource self, ObjectKey a0, Object a1)
13567  """
13568  return _IMP_atom.StructureSource_add_attribute(self, *args)
13569 
13570 
13571  def get_value(self, *args):
13572  """
13573  get_value(StructureSource self, FloatKey a0) -> IMP::Float
13574  get_value(StructureSource self, IntKey a0) -> IMP::Int
13575  get_value(StructureSource self, StringKey a0) -> IMP::String
13576  get_value(StructureSource self, ParticleIndexKey a0) -> Particle
13577  get_value(StructureSource self, ObjectKey a0) -> Object
13578  """
13579  return _IMP_atom.StructureSource_get_value(self, *args)
13580 
13581 
13582  def set_value(self, *args):
13583  """
13584  set_value(StructureSource self, FloatKey a0, IMP::Float a1)
13585  set_value(StructureSource self, IntKey a0, IMP::Int a1)
13586  set_value(StructureSource self, StringKey a0, IMP::String a1)
13587  set_value(StructureSource self, ParticleIndexKey a0, Particle a1)
13588  set_value(StructureSource self, ObjectKey a0, Object a1)
13589  """
13590  return _IMP_atom.StructureSource_set_value(self, *args)
13591 
13592 
13593  def remove_attribute(self, *args):
13594  """
13595  remove_attribute(StructureSource self, FloatKey a0)
13596  remove_attribute(StructureSource self, IntKey a0)
13597  remove_attribute(StructureSource self, StringKey a0)
13598  remove_attribute(StructureSource self, ParticleIndexKey a0)
13599  remove_attribute(StructureSource self, ObjectKey a0)
13600  """
13601  return _IMP_atom.StructureSource_remove_attribute(self, *args)
13602 
13603 
13604  def has_attribute(self, *args):
13605  """
13606  has_attribute(StructureSource self, FloatKey a0) -> bool
13607  has_attribute(StructureSource self, IntKey a0) -> bool
13608  has_attribute(StructureSource self, StringKey a0) -> bool
13609  has_attribute(StructureSource self, ParticleIndexKey a0) -> bool
13610  has_attribute(StructureSource self, ObjectKey a0) -> bool
13611  """
13612  return _IMP_atom.StructureSource_has_attribute(self, *args)
13613 
13614 
13615  def get_derivative(self, a0):
13616  """get_derivative(StructureSource self, FloatKey a0) -> double"""
13617  return _IMP_atom.StructureSource_get_derivative(self, a0)
13618 
13619 
13620  def get_name(self):
13621  """get_name(StructureSource self) -> std::string"""
13622  return _IMP_atom.StructureSource_get_name(self)
13623 
13624 
13625  def clear_caches(self):
13626  """clear_caches(StructureSource self)"""
13627  return _IMP_atom.StructureSource_clear_caches(self)
13628 
13629 
13630  def set_name(self, a0):
13631  """set_name(StructureSource self, std::string a0)"""
13632  return _IMP_atom.StructureSource_set_name(self, a0)
13633 
13634 
13635  def set_check_level(self, a0):
13636  """set_check_level(StructureSource self, IMP::CheckLevel a0)"""
13637  return _IMP_atom.StructureSource_set_check_level(self, a0)
13638 
13639 
13640  def add_to_derivative(self, a0, a1, a2):
13641  """add_to_derivative(StructureSource self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
13642  return _IMP_atom.StructureSource_add_to_derivative(self, a0, a1, a2)
13643 
13644 
13645  def set_is_optimized(self, a0, a1):
13646  """set_is_optimized(StructureSource self, FloatKey a0, bool a1)"""
13647  return _IMP_atom.StructureSource_set_is_optimized(self, a0, a1)
13648 
13649 
13650  def get_is_optimized(self, a0):
13651  """get_is_optimized(StructureSource self, FloatKey a0) -> bool"""
13652  return _IMP_atom.StructureSource_get_is_optimized(self, a0)
13653 
13654 
13655  def get_check_level(self):
13656  """get_check_level(StructureSource self) -> IMP::CheckLevel"""
13657  return _IMP_atom.StructureSource_get_check_level(self)
13658 
13659 
13660  def __eq__(self, *args):
13661  """
13662  __eq__(StructureSource self, StructureSource o) -> bool
13663  __eq__(StructureSource self, Particle d) -> bool
13664  """
13665  return _IMP_atom.StructureSource___eq__(self, *args)
13666 
13667 
13668  def __ne__(self, *args):
13669  """
13670  __ne__(StructureSource self, StructureSource o) -> bool
13671  __ne__(StructureSource self, Particle d) -> bool
13672  """
13673  return _IMP_atom.StructureSource___ne__(self, *args)
13674 
13675 
13676  def __le__(self, *args):
13677  """
13678  __le__(StructureSource self, StructureSource o) -> bool
13679  __le__(StructureSource self, Particle d) -> bool
13680  """
13681  return _IMP_atom.StructureSource___le__(self, *args)
13682 
13683 
13684  def __lt__(self, *args):
13685  """
13686  __lt__(StructureSource self, StructureSource o) -> bool
13687  __lt__(StructureSource self, Particle d) -> bool
13688  """
13689  return _IMP_atom.StructureSource___lt__(self, *args)
13690 
13691 
13692  def __ge__(self, *args):
13693  """
13694  __ge__(StructureSource self, StructureSource o) -> bool
13695  __ge__(StructureSource self, Particle d) -> bool
13696  """
13697  return _IMP_atom.StructureSource___ge__(self, *args)
13698 
13699 
13700  def __gt__(self, *args):
13701  """
13702  __gt__(StructureSource self, StructureSource o) -> bool
13703  __gt__(StructureSource self, Particle d) -> bool
13704  """
13705  return _IMP_atom.StructureSource___gt__(self, *args)
13706 
13707 
13708  def __hash__(self):
13709  """__hash__(StructureSource self) -> std::size_t"""
13710  return _IMP_atom.StructureSource___hash__(self)
13711 
13712 
13713  def __str__(self):
13714  """__str__(StructureSource self) -> std::string"""
13715  return _IMP_atom.StructureSource___str__(self)
13716 
13717 
13718  def __repr__(self):
13719  """__repr__(StructureSource self) -> std::string"""
13720  return _IMP_atom.StructureSource___repr__(self)
13721 
13722  __swig_destroy__ = _IMP_atom.delete_StructureSource
13723  __del__ = lambda self: None
13724 StructureSource_swigregister = _IMP_atom.StructureSource_swigregister
13725 StructureSource_swigregister(StructureSource)
13726 
13727 def StructureSource_get_is_setup(*args):
13728  """
13729  get_is_setup(Model m, ParticleIndex pi) -> bool
13730  StructureSource_get_is_setup(_ParticleAdaptor p) -> bool
13731  """
13732  return _IMP_atom.StructureSource_get_is_setup(*args)
13733 
13734 def StructureSource_setup_particle(*args):
13735  """
13736  setup_particle(Model m, ParticleIndex pi, std::string source_id, std::string source_chain_id) -> StructureSource
13737  StructureSource_setup_particle(_ParticleAdaptor decorator, std::string source_id, std::string source_chain_id) -> StructureSource
13738  """
13739  return _IMP_atom.StructureSource_setup_particle(*args)
13740 
13741 
13742 def __lshift__(*args):
13743  """
13744  __lshift__(_ostream out, Bonded n) -> _ostream
13745  __lshift__(_ostream out, Bond n) -> _ostream
13746  __lshift__(_ostream out, Hierarchy n) -> _ostream
13747  __lshift__(_ostream out, Angle n) -> _ostream
13748  __lshift__(_ostream out, Dihedral n) -> _ostream
13749  __lshift__(_ostream out, CenterOfMass n) -> _ostream
13750  __lshift__(_ostream out, Diffusion n) -> _ostream
13751  __lshift__(_ostream out, RigidBodyDiffusion n) -> _ostream
13752  __lshift__(_ostream out, TAMDParticle n) -> _ostream
13753  __lshift__(_ostream out, Chain n) -> _ostream
13754  __lshift__(_ostream out, Charged n) -> _ostream
13755  __lshift__(_ostream out, Domain n) -> _ostream
13756  __lshift__(_ostream out, LennardJones n) -> _ostream
13757  __lshift__(_ostream out, Fragment n) -> _ostream
13758  __lshift__(_ostream out, SecondaryStructureResidue n) -> _ostream
13759  __lshift__(_ostream out, Atom n) -> _ostream
13760  __lshift__(_ostream out, Residue n) -> _ostream
13761  __lshift__(_ostream out, Representation n) -> _ostream
13762  __lshift__(_ostream out, State n) -> _ostream
13763  __lshift__(_ostream out, Molecule n) -> _ostream
13764  __lshift__(_ostream out, Copy n) -> _ostream
13765  __lshift__(_ostream out, StructureSource n) -> _ostream
13766  """
13767  return _IMP_atom.__lshift__(*args)
13768 class HelixRestraint(IMP.Restraint):
13769  """Proxy of C++ IMP::atom::HelixRestraint class."""
13770 
13771  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13772 
13773  def __init__(self, rs, ideal=True):
13774  """
13775  __init__(IMP::atom::HelixRestraint self, IMP::atom::Residues rs, bool ideal=True) -> HelixRestraint
13776  __init__(IMP::atom::HelixRestraint self, IMP::atom::Residues rs) -> HelixRestraint
13777  """
13778  this = _IMP_atom.new_HelixRestraint(rs, ideal)
13779  try:
13780  self.this.append(this)
13781  except __builtin__.Exception:
13782  self.this = this
13783 
13784  def get_number_of_bonds(self):
13785  """get_number_of_bonds(HelixRestraint self) -> int"""
13786  return _IMP_atom.HelixRestraint_get_number_of_bonds(self)
13787 
13788 
13789  def get_number_of_dihedrals(self):
13790  """get_number_of_dihedrals(HelixRestraint self) -> int"""
13791  return _IMP_atom.HelixRestraint_get_number_of_dihedrals(self)
13792 
13793 
13794  def do_get_inputs(self):
13795  """do_get_inputs(HelixRestraint self) -> IMP::ModelObjectsTemp"""
13796  return _IMP_atom.HelixRestraint_do_get_inputs(self)
13797 
13798 
13799  def get_version_info(self):
13800  """get_version_info(HelixRestraint self) -> VersionInfo"""
13801  return _IMP_atom.HelixRestraint_get_version_info(self)
13802 
13803 
13804  def __str__(self):
13805  """__str__(HelixRestraint self) -> std::string"""
13806  return _IMP_atom.HelixRestraint___str__(self)
13807 
13808 
13809  def __repr__(self):
13810  """__repr__(HelixRestraint self) -> std::string"""
13811  return _IMP_atom.HelixRestraint___repr__(self)
13812 
13813 
13814  @staticmethod
13815  def get_from(o):
13816  return _object_cast_to_HelixRestraint(o)
13817 
13818 HelixRestraint_swigregister = _IMP_atom.HelixRestraint_swigregister
13819 HelixRestraint_swigregister(HelixRestraint)
13820 
13821 
13823  """get_transformation_aligning_first_to_second(Selection s1, Selection s2) -> Transformation3D"""
13824  return _IMP_atom.get_transformation_aligning_first_to_second(s1, s2)
13825 
13826 def show_molecular_hierarchy(*args):
13827  """
13828  show_molecular_hierarchy(Hierarchy h, _ostream out) -> _ostream
13829  show_molecular_hierarchy(Hierarchy h) -> _ostream
13830  """
13831  return _IMP_atom.show_molecular_hierarchy(*args)
13832 class CHARMMBond(object):
13833  """Proxy of C++ IMP::atom::CHARMMConnection<(2)> class."""
13834 
13835  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13836  __repr__ = _swig_repr
13837 
13838  def __init__(self, atoms):
13839  """__init__(IMP::atom::CHARMMConnection<(2)> self, IMP::Strings const & atoms) -> CHARMMBond"""
13840  this = _IMP_atom.new_CHARMMBond(atoms)
13841  try:
13842  self.this.append(this)
13843  except __builtin__.Exception:
13844  self.this = this
13845 
13846  def get_endpoint(self, i):
13847  """get_endpoint(CHARMMBond self, unsigned int i) -> CHARMMBondEndpoint"""
13848  return _IMP_atom.CHARMMBond_get_endpoint(self, i)
13849 
13850 
13851  def get_contains_atom(self, name):
13852  """get_contains_atom(CHARMMBond self, std::string name) -> bool"""
13853  return _IMP_atom.CHARMMBond_get_contains_atom(self, name)
13854 
13855 
13856  def show(self, *args):
13857  """
13858  show(CHARMMBond self, _ostream out)
13859  show(CHARMMBond self)
13860  """
13861  return _IMP_atom.CHARMMBond_show(self, *args)
13862 
13863  __swig_destroy__ = _IMP_atom.delete_CHARMMBond
13864  __del__ = lambda self: None
13865 CHARMMBond_swigregister = _IMP_atom.CHARMMBond_swigregister
13866 CHARMMBond_swigregister(CHARMMBond)
13867 
13868 class CHARMMAngle(object):
13869  """Proxy of C++ IMP::atom::CHARMMConnection<(3)> class."""
13870 
13871  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13872  __repr__ = _swig_repr
13873 
13874  def __init__(self, atoms):
13875  """__init__(IMP::atom::CHARMMConnection<(3)> self, IMP::Strings const & atoms) -> CHARMMAngle"""
13876  this = _IMP_atom.new_CHARMMAngle(atoms)
13877  try:
13878  self.this.append(this)
13879  except __builtin__.Exception:
13880  self.this = this
13881 
13882  def get_endpoint(self, i):
13883  """get_endpoint(CHARMMAngle self, unsigned int i) -> CHARMMBondEndpoint"""
13884  return _IMP_atom.CHARMMAngle_get_endpoint(self, i)
13885 
13886 
13887  def get_contains_atom(self, name):
13888  """get_contains_atom(CHARMMAngle self, std::string name) -> bool"""
13889  return _IMP_atom.CHARMMAngle_get_contains_atom(self, name)
13890 
13891 
13892  def show(self, *args):
13893  """
13894  show(CHARMMAngle self, _ostream out)
13895  show(CHARMMAngle self)
13896  """
13897  return _IMP_atom.CHARMMAngle_show(self, *args)
13898 
13899  __swig_destroy__ = _IMP_atom.delete_CHARMMAngle
13900  __del__ = lambda self: None
13901 CHARMMAngle_swigregister = _IMP_atom.CHARMMAngle_swigregister
13902 CHARMMAngle_swigregister(CHARMMAngle)
13903 
13904 
13905 def _get_native_overlap_cpp(m1, m2, threshold):
13906  """_get_native_overlap_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m2, double threshold) -> double"""
13907  return _IMP_atom._get_native_overlap_cpp(m1, m2, threshold)
13908 
13909 def _get_drmsd_cpp(m0, m1):
13910  """_get_drmsd_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m0, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1) -> double"""
13911  return _IMP_atom._get_drmsd_cpp(m0, m1)
13912 
13913 def _get_drmsd_Q_cpp(m0, m1, threshold):
13914  """_get_drmsd_Q_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m0, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, double threshold) -> double"""
13915  return _IMP_atom._get_drmsd_Q_cpp(m0, m1, threshold)
13916 
13917 def _get_drms_cpp(m1, m2):
13918  """_get_drms_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m2) -> double"""
13919  return _IMP_atom._get_drms_cpp(m1, m2)
13920 
13921 def _get_rigid_bodies_drms_cpp(m1, m2, ranges):
13922  """_get_rigid_bodies_drms_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m2, IMP::IntRanges const & ranges) -> double"""
13923  return _IMP_atom._get_rigid_bodies_drms_cpp(m1, m2, ranges)
13924 
13925 def get_native_overlap(a, b, d):
13926  va= [IMP.algebra.get_vector(x) for x in a]
13927  vb= [IMP.algebra.get_vector(x) for x in b]
13928  return _get_native_overlap_cpp(va, vb, d)
13929 
13930 def get_drmsd(a, b):
13931  va= [IMP.algebra.get_vector(x) for x in a]
13932  vb= [IMP.algebra.get_vector(x) for x in b]
13933  return _get_drmsd_cpp(va, vb)
13934 
13935 def get_drms(a, b):
13936  va= [IMP.algebra.get_vector(x) for x in a]
13937  vb= [IMP.algebra.get_vector(x) for x in b]
13938  return _get_drms_cpp(va, vb)
13939 
13940 def get_drmsd_Q(a, b, t):
13941  va= [IMP.algebra.get_vector(x) for x in a]
13942  vb= [IMP.algebra.get_vector(x) for x in b]
13943  return _get_drmsd_Q_cpp(va, vb, t)
13944 
13945 def get_rigid_bodies_drms(a, b, ranges):
13946  va= [IMP.algebra.get_vector(x) for x in a]
13947  vb= [IMP.algebra.get_vector(x) for x in b]
13948 #rs = [IMP.IntRange(r[0],r[1]) for r in ranges]
13949  return _get_rigid_bodies_drms_cpp(va, vb, ranges)
13950 
13951 
13952 
13953 def get_module_version():
13954  """get_module_version() -> std::string const"""
13955  return _IMP_atom.get_module_version()
13956 
13957 def get_example_path(fname):
13958  """get_example_path(std::string fname) -> std::string"""
13959  return _IMP_atom.get_example_path(fname)
13960 
13961 def get_data_path(fname):
13962  """get_data_path(std::string fname) -> std::string"""
13963  return _IMP_atom.get_data_path(fname)
13964 
13965 from . import _version_check
13966 _version_check.check_version(get_module_version())
13967 __version__ = get_module_version()
13968 
13969 
13970 
A base class for geometry contained in particles.
A base class for modifiers of ParticlesTemp.
AtomType add_atom_type(std::string name, Element e)
Create a new AtomType.
double get_kt(double T)
Return kT for a given temperature in units of [kcal/mol].
double get_volume_from_residue_type(ResidueType rt)
Return an estimate for the volume of a given residue.
Abstract class for scoring object(s) of type ParticleIndexPair.
Definition: PairScore.h:37
A shared container for Pairs.
Definition: PairContainer.h:37
CHARMMParameters * get_heavy_atom_CHARMM_parameters()
double get_einstein_rotational_diffusion_coefficient(double r, double temp=-1)
Float get_secondary_structure_match_score(SecondaryStructureResidue ssr1, SecondaryStructureResidue ssr2)
Compares the secondary structure probabilities of two residues.
double get_rigid_bodies_drms(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2, const IMP::IntRanges &ranges)
DRMS between two sets of rigid bodies.
Chain get_chain(Hierarchy h)
Get the containing chain or Chain() if there is none.
CheckLevel get_check_level()
Get the current audit mode.
Definition: exception.h:81
setup
Definition: setup.py:1
Atoms get_phi_dihedral_atoms(Residue rd)
Return the atoms comprising the phi dihedral.
void show_molecular_hierarchy(Hierarchy h)
Print out the molecular hierarchy.
double get_drms(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2)
void remove_charmm_untyped_atoms(Hierarchy hierarchy)
Remove any atom from the Hierarchy that does not have a CHARMM type.
double get_protein_density_from_reference(ProteinDensityReference densityReference)
void show_with_representations(Hierarchy h, std::ostream &out=std::cout)
Traverse through the tree and show atom info, including representations.
Hierarchy create_simplified_from_volume(Hierarchy h, double resolution)
void add_particles(RMF::FileHandle fh, const ParticlesTemp &hs)
double get_spring_constant_in_femto_newtons_per_angstrom(double k_in_kcal_per_mol_per_angstrom_square)
Convert spring constant from kcal/mol/A^2 to femtonewton/A.
double get_native_overlap(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2, double threshold)
Computes the native overlap between two sets of 3D points.
Various classes to hold sets of particles.
The base class for geometry.
IMP::core::RigidBody create_compatible_rigid_body(Hierarchy h, Hierarchy reference)
Rigidify a molecule or collection of molecules.
Hierarchy create_simplified_along_backbone(Hierarchy input, int num_res, bool keep_detailed=false)
double get_drmsd(const Vector3DsOrXYZs0 &m0, const Vector3DsOrXYZs1 &m1)
Calculate distance the root mean square deviation between two sets of 3D points.
Definition: atom/distance.h:49
Vector< VectorD< D > > get_vertices(const BoundingBoxD< D > &bb)
Return a list of the 2^D bounding points for the bounding box.
Definition: BoundingBoxD.h:274
double get_mass(ResidueType c)
Get the mass from the residue type.
void add_radii(Hierarchy d, const ForceFieldParameters *ffp=get_all_atom_CHARMM_parameters(), FloatKey radius_key=FloatKey("radius"))
A base class for geometry from a set of particles.
double get_dihedral(XYZ a, XYZ b, XYZ c, XYZ d)
Compute the dihedral angle (in radians) between the four particles.
double get_mass_from_number_of_residues(unsigned int num_aa)
Estimate the mass of a protein from the number of amino acids.
Make CGAL functionality available to IMP.
Provenance create_clone(Provenance p)
Clone provenance (including previous provenance)
void write_pdb(const Selection &mhd, TextOutput out, unsigned int model=1)
void setup_as_approximation(Particle *h, const ParticlesTemp &other)
ParticlesTemp get_particles(Model *m, const ParticleIndexes &ps)
double get_mass_from_volume(double v, ProteinDensityReference ref=ALBER)
Estimate the mass of a protein from its volume.
void destroy_bond(Bond b)
Destroy the bond connecting two particles.
HierarchyTree get_hierarchy_tree(Hierarchy h)
Get a graph for the passed Hierarchy.
void add_particle(RMF::FileHandle fh, Particle *hs)
Atoms get_charmm_untyped_atoms(Hierarchy hierarchy)
Get all atoms in the Hierarchy that do not have CHARMM types.
std::string get_data_path(std::string file_name)
Return the full path to one of this module's data files.
char get_one_letter_code(ResidueType c)
Get the 1-letter amino acid code from the residue type.
Atom get_atom(Residue rd, AtomType at)
Return a particle atom from the residue.
Composable functors to implement scores via compile-time composition.
double get_angle(const Line3D &a, const Line3D &b)
Get angle in radians between two lines around their closest points.
Restraint * create_excluded_volume_restraint(const Hierarchies &hs, double resolution=-1)
Bond create_custom_bond(Bonded a, Bonded b, Float length, Float stiffness=-1)
Connect the two wrapped particles by a custom bond.
void write_pdb_of_c_alphas(const Selection &mhd, TextOutput out, unsigned int model=1)
Write a hierarchy to a PDB as C_alpha atoms.
Hierarchies read_multimodel_mmcif(TextInput input, Model *model, PDBSelector *selector=get_default_pdb_selector())
Read all models from the mmCIF file.
double get_kd(double na, double nb, double nab, double volume)
Definition: estimates.h:101
double get_diffusion_angle(double D, double dtfs)
IMP::algebra::Transformation3D get_transformation_aligning_first_to_second(const Vector3DsOrXYZs0 &source, const Vector3DsOrXYZs1 &target)
Compute the rigid transform bringing the first point set to the second.
bool get_atom_type_exists(std::string name)
Return true if that atom type already exists.
double get_volume(const BoundingBoxD< D > &bb)
See BoundingBoxD.
Definition: BoundingBoxD.h:163
FloatPair get_component_placement_score(const core::XYZs &ref1, const core::XYZs &ref2, const core::XYZs &mdl1, const core::XYZs &mdl2)
Measure the difference between two placements of the same set of points.
void transform(Hierarchy h, const algebra::Transformation3D &tr)
Transform a hierarchy. This is aware of rigid bodies.
core::XYZR create_cover(const Selection &s, std::string name=std::string())
double get_volume_from_mass(double m, ProteinDensityReference ref=ALBER)
Estimate the volume of a protein from its mass.
Ints get_index(const ParticlesTemp &particles, const Subset &subset, const Subsets &excluded)
Common base class for heavy weight IMP objects.
Definition: Object.h:106
Hierarchy create_protein(Model *m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0, double volume=-1)
Create a coarse grained molecule.
Atoms get_psi_dihedral_atoms(Residue rd)
Return the atoms comprising the psi dihedral.
Abstract class for scoring object(s) of type ParticleIndex.
ParticlesTemp get_order(const Subset &s, const SubsetFilterTables &sft)
Bond create_bond(Bonded a, Bonded b, Int t)
Connect the two wrapped particles by a bond.
double get_rotational_diffusion_coefficient(const algebra::Rotation3Ds &orientations, double dt)
Hierarchy read_mmcif(TextInput input, Model *model, PDBSelector *selector=get_default_pdb_selector())
Read all the molecules in the first model of the mmCIF file.
Base class for all optimizers.
Definition: Optimizer.h:46
double get_rmsd(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2)
Hierarchy get_previous_residue(Residue rd)
Return the residue from the same chain with one lower index.
SecondaryStructureResidue setup_coarse_secondary_structure_residue(const Particles &ssr_ps, Model *mdl, bool winner_takes_all_per_res=false)
Coarsen some SecondaryStructureResidues.
double get_molarity(double n, double volume)
Definition: estimates.h:92
boost::graph HierarchyTree
A graph for representing a Hierarchy so you can view it nicely.
Hierarchy read_mol2(TextInput mol2_file, Model *model, Mol2Selector *mol2sel=nullptr)
Create a hierarchy from a Mol2 file.
Version and module information for Objects.
Definition: VersionInfo.h:28
double get_radius_of_gyration(const Vector3Ds &ps)
Return the radius of gyration of a set of points.
Definition: Vector3D.h:77
A decorator for a particle with x,y,z coordinates.
Definition: XYZ.h:30
Restraint * create_internal_connectivity_restraint(const Selection &s, double k, std::string name="Connectivity%1%")
Create a restraint connecting the selection.
void write_mol2(Hierarchy rhd, TextOutput file_name)
Write a ligand hierarchy as a mol2 file.
Hierarchy read_pdb(TextInput input, Model *model, PDBSelector *selector=get_default_pdb_selector(), bool select_first_model=true)
Read all the molecules in the first model of the PDB file.
int get_state_index(Hierarchy h)
Walk up the hierarchy to find the current state.
SecondaryStructureResidues setup_coarse_secondary_structure_residues(const Particles &ssr_ps, Model *mdl, int coarse_factor, int start_res_num, bool winner_takes_all_per_res=false)
void add_protein_ligand_score_data(Hierarchy h)
Interface to specialized Particle types (e.g. atoms)
Definition: Decorator.h:118
std::string get_molecule_name(Hierarchy h)
std::ostream & show(Hierarchy h, std::ostream &out=std::cout)
Print the hierarchy using a given decorator to display each node.
double get_pairwise_rmsd_score(const core::XYZs &ref1, const core::XYZs &ref2, const core::XYZs &mdl1, const core::XYZs &mdl2)
Measure the RMSD between two placements of the same set of points.
double get_force_in_femto_newtons(double force_in_kcal_per_mol_per_angstrom)
Convert force from kcal/mol/A to femtonewtons.
Basic functionality that is expected to be used by a wide variety of IMP users.
Abstract predicate function.
Definition: PairPredicate.h:31
General purpose algebraic and geometric methods that are expected to be used by a wide variety of IMP...
Hierarchies read_multimodel_pdb(TextInput input, Model *model, PDBSelector *selector=get_default_pdb_selector())
std::string get_example_path(std::string file_name)
Return the full path to one of this module's example files.
Residue get_residue(Atom d, bool nothrow=false)
Return the Residue containing this atom.
Shared optimizer state that is invoked upon commitment of new coordinates.
Hierarchy get_root(Hierarchy h)
Return the root of the hierarchy.
Abstract class to implement hierarchical methods.
Definition: Refiner.h:34
void add_dope_score_data(atom::Hierarchy h)
Bond get_bond(Bonded a, Bonded b)
Get the bond between two particles.
std::string show_graphviz(Graph g)
Restraint * create_distance_restraint(const Selection &n0, const Selection &n1, double x0, double k, std::string name="Distance%1%")
Representation get_representation(Hierarchy h, bool nothrow=false)
Return the Representation object containing this hierarchy.
FloatPair get_placement_score(const core::XYZs &source, const core::XYZs &target)
Measure the difference between two placements of the same set of points.
void write_multimodel_pdb(const Hierarchies &mhd, TextOutput out)
int get_copy_index(Hierarchy h)
Walk up the hierarchy to find the current copy index.
A decorator for helping deal with a generalized hierarchy.
double get_maximum_time_step_estimate(BrownianDynamics *bd)
double get_diffusion_coefficient(const algebra::Vector3Ds &displacements, double dt)
double get_surface_area(const Geometry &)
Compute the surface area of any volumetric object.
double get_resolution(Model *m, ParticleIndex pi)
Estimate the resolution of the hierarchy as used by Representation.
double get_rmsd_transforming_first(const Transformation3D &tr, const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2)
Calculate the root mean square deviation between two sets of 3D points.
Hierarchy create_simplified_assembly_from_volume(Hierarchy h, double resolution)
Output IMP model data in various file formats.
std::string get_chain_id(Hierarchy h)
Walk up the hierarchy to determine the chain id.
IMP::core::RigidBody create_rigid_body(const Hierarchies &h, std::string name=std::string("created rigid body"))
Rigidify a molecule or collection of molecules.
CHARMMParameters * get_all_atom_CHARMM_parameters()
Hierarchies get_leaves(const Selection &h)
double get_einstein_diffusion_coefficient(double r, double temp=-1)
double get_drmsd_Q(const Vector3DsOrXYZs0 &m0, const Vector3DsOrXYZs1 &m1, double threshold)
Definition: atom/distance.h:85
DensityMap * get_segment(DensityMap *map_to_segment, int nx_start, int nx_end, int ny_start, int ny_end, int nz_start, int nz_end)
Get a segment of the map according to xyz indexes.
Applies a PairScore to each Pair in a list.
Hierarchy get_next_residue(Residue rd)
Return the residue from the same chain with one higher index.
Restraint * create_connectivity_restraint(const Selections &s, double k, std::string name="Connectivity%1%")
Create a restraint connecting the selections.
void add_bonds(Hierarchy d, const ForceFieldParameters *ffp=get_all_atom_CHARMM_parameters())
void set_check_level(CheckLevel tf)
Control runtime checks in the code.
Definition: exception.h:73
double get_diffusion_length(double D, double t)
A restraint is a term in an IMP ScoringFunction.
Definition: Restraint.h:54
A decorator for a particle with x,y,z coordinates and a radius.
Definition: XYZR.h:27