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IMP Reference Guide  2.10.0
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 2007-2018 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_GPERFTOOLS = _IMP_atom.IMP_KERNEL_HAS_GPERFTOOLS
239 IMP_KERNEL_HAS_TCMALLOC_HEAPCHECKER = _IMP_atom.IMP_KERNEL_HAS_TCMALLOC_HEAPCHECKER
240 IMP_KERNEL_HAS_TCMALLOC_HEAPPROFILER = _IMP_atom.IMP_KERNEL_HAS_TCMALLOC_HEAPPROFILER
241 IMPKERNEL_SHOW_WARNINGS = _IMP_atom.IMPKERNEL_SHOW_WARNINGS
242 
243 import sys
244 class _DirectorObjects(object):
245  """@internal Simple class to keep references to director objects
246  to prevent premature deletion."""
247  def __init__(self):
248  self._objects = []
249  def register(self, obj):
250  """Take a reference to a director object; will only work for
251  refcounted C++ classes"""
252  if hasattr(obj, 'get_ref_count'):
253  self._objects.append(obj)
254  def cleanup(self):
255  """Only drop our reference and allow cleanup by Python if no other
256  Python references exist (we hold 3 references: one in self._objects,
257  one in x, and one in the argument list for getrefcount) *and* no
258  other C++ references exist (the Python object always holds one)"""
259  objs = [x for x in self._objects if sys.getrefcount(x) > 3 \
260  or x.get_ref_count() > 1]
261 # Do in two steps so the references are kept until the end of the
262 # function (deleting references may trigger a fresh call to this method)
263  self._objects = objs
264  def get_object_count(self):
265  """Get number of director objects (useful for testing only)"""
266  return len(self._objects)
267 _director_objects = _DirectorObjects()
268 
269 class _ostream(object):
270  """Proxy of C++ std::ostream class."""
271 
272  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
273 
274  def __init__(self, *args, **kwargs):
275  raise AttributeError("No constructor defined")
276  __repr__ = _swig_repr
277 
278  def write(self, osa_buf):
279  """write(_ostream self, char const * osa_buf)"""
280  return _IMP_atom._ostream_write(self, osa_buf)
281 
282 _ostream_swigregister = _IMP_atom._ostream_swigregister
283 _ostream_swigregister(_ostream)
284 
285 IMP_COMPILER_HAS_OVERRIDE = _IMP_atom.IMP_COMPILER_HAS_OVERRIDE
286 IMP_COMPILER_HAS_FINAL = _IMP_atom.IMP_COMPILER_HAS_FINAL
287 IMP_HAS_NOEXCEPT = _IMP_atom.IMP_HAS_NOEXCEPT
288 IMP_C_OPEN_BINARY = _IMP_atom.IMP_C_OPEN_BINARY
289 import IMP
290 IMP_CGAL_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CGAL_HAS_BOOST_FILESYSTEM
291 IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS
292 IMP_CGAL_HAS_BOOST_RANDOM = _IMP_atom.IMP_CGAL_HAS_BOOST_RANDOM
293 IMP_CGAL_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CGAL_HAS_BOOST_SYSTEM
294 IMPCGAL_SHOW_WARNINGS = _IMP_atom.IMPCGAL_SHOW_WARNINGS
295 import IMP.cgal
296 IMP_ALGEBRA_HAS_IMP_CGAL = _IMP_atom.IMP_ALGEBRA_HAS_IMP_CGAL
297 IMP_ALGEBRA_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_FILESYSTEM
298 IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS
299 IMP_ALGEBRA_HAS_BOOST_RANDOM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_RANDOM
300 IMP_ALGEBRA_HAS_BOOST_SYSTEM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_SYSTEM
301 IMP_ALGEBRA_HAS_CGAL = _IMP_atom.IMP_ALGEBRA_HAS_CGAL
302 IMP_ALGEBRA_HAS_ANN = _IMP_atom.IMP_ALGEBRA_HAS_ANN
303 IMPALGEBRA_SHOW_WARNINGS = _IMP_atom.IMPALGEBRA_SHOW_WARNINGS
304 import IMP.algebra
305 IMP_DISPLAY_HAS_IMP_CGAL = _IMP_atom.IMP_DISPLAY_HAS_IMP_CGAL
306 IMP_DISPLAY_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_FILESYSTEM
307 IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS
308 IMP_DISPLAY_HAS_BOOST_RANDOM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_RANDOM
309 IMP_DISPLAY_HAS_BOOST_SYSTEM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_SYSTEM
310 IMP_DISPLAY_HAS_CGAL = _IMP_atom.IMP_DISPLAY_HAS_CGAL
311 IMPDISPLAY_SHOW_WARNINGS = _IMP_atom.IMPDISPLAY_SHOW_WARNINGS
312 import IMP.display
313 IMP_SCORE_FUNCTOR_HAS_IMP_CGAL = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_IMP_CGAL
314 IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM
315 IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS
316 IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM
317 IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM
318 IMP_SCORE_FUNCTOR_HAS_CGAL = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_CGAL
319 IMP_SCORE_FUNCTOR_HAS_HDF5 = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_HDF5
320 IMPSCOREFUNCTOR_SHOW_WARNINGS = _IMP_atom.IMPSCOREFUNCTOR_SHOW_WARNINGS
321 import IMP.score_functor
322 IMP_CORE_HAS_IMP_CGAL = _IMP_atom.IMP_CORE_HAS_IMP_CGAL
323 IMP_CORE_HAS_IMP_KERNEL = _IMP_atom.IMP_CORE_HAS_IMP_KERNEL
324 IMP_CORE_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CORE_HAS_BOOST_FILESYSTEM
325 IMP_CORE_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CORE_HAS_BOOST_PROGRAMOPTIONS
326 IMP_CORE_HAS_BOOST_RANDOM = _IMP_atom.IMP_CORE_HAS_BOOST_RANDOM
327 IMP_CORE_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CORE_HAS_BOOST_SYSTEM
328 IMP_CORE_HAS_CGAL = _IMP_atom.IMP_CORE_HAS_CGAL
329 IMP_CORE_HAS_HDF5 = _IMP_atom.IMP_CORE_HAS_HDF5
330 IMPCORE_SHOW_WARNINGS = _IMP_atom.IMPCORE_SHOW_WARNINGS
331 import IMP.core
332 IMP_CONTAINER_HAS_IMP_ALGEBRA = _IMP_atom.IMP_CONTAINER_HAS_IMP_ALGEBRA
333 IMP_CONTAINER_HAS_IMP_CGAL = _IMP_atom.IMP_CONTAINER_HAS_IMP_CGAL
334 IMP_CONTAINER_HAS_IMP_DISPLAY = _IMP_atom.IMP_CONTAINER_HAS_IMP_DISPLAY
335 IMP_CONTAINER_HAS_IMP_KERNEL = _IMP_atom.IMP_CONTAINER_HAS_IMP_KERNEL
336 IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR = _IMP_atom.IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR
337 IMP_CONTAINER_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_FILESYSTEM
338 IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS
339 IMP_CONTAINER_HAS_BOOST_RANDOM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_RANDOM
340 IMP_CONTAINER_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_SYSTEM
341 IMP_CONTAINER_HAS_CGAL = _IMP_atom.IMP_CONTAINER_HAS_CGAL
342 IMP_CONTAINER_HAS_HDF5 = _IMP_atom.IMP_CONTAINER_HAS_HDF5
343 IMP_CONTAINER_HAS_PYTHON_IHM = _IMP_atom.IMP_CONTAINER_HAS_PYTHON_IHM
344 IMP_CONTAINER_HAS_GOOGLE_DENSE_HASH_MAP = _IMP_atom.IMP_CONTAINER_HAS_GOOGLE_DENSE_HASH_MAP
345 IMP_CONTAINER_HAS_ROBIN_MAP = _IMP_atom.IMP_CONTAINER_HAS_ROBIN_MAP
346 IMPCONTAINER_SHOW_WARNINGS = _IMP_atom.IMPCONTAINER_SHOW_WARNINGS
347 import IMP.container
348 IMP_ATOM_HAS_IMP_CGAL = _IMP_atom.IMP_ATOM_HAS_IMP_CGAL
349 IMP_ATOM_HAS_IMP_KERNEL = _IMP_atom.IMP_ATOM_HAS_IMP_KERNEL
350 IMP_ATOM_HAS_IMP_SCORE_FUNCTOR = _IMP_atom.IMP_ATOM_HAS_IMP_SCORE_FUNCTOR
351 IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS
352 IMP_ATOM_HAS_BOOST_RANDOM = _IMP_atom.IMP_ATOM_HAS_BOOST_RANDOM
353 IMP_ATOM_HAS_BOOST_REGEX = _IMP_atom.IMP_ATOM_HAS_BOOST_REGEX
354 IMP_ATOM_HAS_BOOST_SYSTEM = _IMP_atom.IMP_ATOM_HAS_BOOST_SYSTEM
355 IMP_ATOM_HAS_CGAL = _IMP_atom.IMP_ATOM_HAS_CGAL
356 IMP_ATOM_HAS_HDF5 = _IMP_atom.IMP_ATOM_HAS_HDF5
357 IMP_ATOM_HAS_PYTHON_IHM = _IMP_atom.IMP_ATOM_HAS_PYTHON_IHM
358 IMPATOM_SHOW_WARNINGS = _IMP_atom.IMPATOM_SHOW_WARNINGS
359 IMP_ATOM_TYPE_INDEX = _IMP_atom.IMP_ATOM_TYPE_INDEX
360 IMP_RESIDUE_TYPE_INDEX = _IMP_atom.IMP_RESIDUE_TYPE_INDEX
361 IMP_HIERARCHY_TYPE_INDEX = _IMP_atom.IMP_HIERARCHY_TYPE_INDEX
362 IMP_CHAIN_TYPE_INDEX = _IMP_atom.IMP_CHAIN_TYPE_INDEX
364  """Proxy of C++ IMP::internal::BoostDigraph<(IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex)> class."""
365 
366  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
367  __repr__ = _swig_repr
368 
369  def __init__(self):
370  """__init__(IMP::internal::BoostDigraph<(IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex)> self) -> HierarchyTree"""
371  this = _IMP_atom.new_HierarchyTree()
372  try:
373  self.this.append(this)
374  except __builtin__.Exception:
375  self.this = this
376 
377  def get_graph(self):
378  """get_graph(HierarchyTree self) -> IMP::atom::HierarchyTree const &"""
379  return _IMP_atom.HierarchyTree_get_graph(self)
380 
381 
382  def get_vertices(self):
383  """get_vertices(HierarchyTree self) -> IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptors"""
384  return _IMP_atom.HierarchyTree_get_vertices(self)
385 
386 
387  def get_vertex_name(self, i):
388  """get_vertex_name(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor i) -> Hierarchy"""
389  return _IMP_atom.HierarchyTree_get_vertex_name(self, i)
390 
391 
392  def get_in_neighbors(self, v):
393  """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"""
394  return _IMP_atom.HierarchyTree_get_in_neighbors(self, v)
395 
396 
397  def get_out_neighbors(self, v):
398  """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"""
399  return _IMP_atom.HierarchyTree_get_out_neighbors(self, v)
400 
401 
402  def show_graphviz(self, *args):
403  """
404  show_graphviz(HierarchyTree self, _ostream out)
405  show_graphviz(HierarchyTree self)
406  """
407  return _IMP_atom.HierarchyTree_show_graphviz(self, *args)
408 
409 
410  def get_graphviz_string(self):
411  """get_graphviz_string(HierarchyTree self) -> std::string"""
412  return _IMP_atom.HierarchyTree_get_graphviz_string(self)
413 
414 
415  def add_edge(self, v0, v1):
416  """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)"""
417  return _IMP_atom.HierarchyTree_add_edge(self, v0, v1)
418 
419 
420  def add_vertex(self, l):
421  """add_vertex(HierarchyTree self, Hierarchy l) -> IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor"""
422  return _IMP_atom.HierarchyTree_add_vertex(self, l)
423 
424 
425  def remove_vertex(self, l):
426  """remove_vertex(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor l)"""
427  return _IMP_atom.HierarchyTree_remove_vertex(self, l)
428 
429  __swig_destroy__ = _IMP_atom.delete_HierarchyTree
430  __del__ = lambda self: None
431 HierarchyTree_swigregister = _IMP_atom.HierarchyTree_swigregister
432 HierarchyTree_swigregister(HierarchyTree)
433 
434 
435 _value_types.append("HierarchyTree")
436 
437 
438 _object_types.append("PDBSelector")
439 
440 
441 def _object_cast_to_PDBSelector(o):
442  """_object_cast_to_PDBSelector(Object o) -> PDBSelector"""
443  return _IMP_atom._object_cast_to_PDBSelector(o)
444 
445 def Angles(l=[]):
446  return [Angle(x) for x in l]
447 _plural_types.append("Angles")
448 
449 
450 _value_types.append("Angle")
451 
452 
453 def Atoms(l=[]):
454  return [Atom(x) for x in l]
455 _plural_types.append("Atoms")
456 
457 
458 _value_types.append("Atom")
459 
460 
461 def Bonds(l=[]):
462  return [Bond(x) for x in l]
463 _plural_types.append("Bonds")
464 
465 
466 _value_types.append("Bond")
467 
468 
469 def Bondeds(l=[]):
470  return [Bonded(x) for x in l]
471 _plural_types.append("Bondeds")
472 
473 
474 _value_types.append("Bonded")
475 
476 
477 def CHARMMAtomList(l=[]):
478  return [CHARMMAtom(x) for x in l]
479 _plural_types.append("CHARMMAtomList")
480 
481 
482 _value_types.append("CHARMMAtom")
483 
484 
485 def Chains(l=[]):
486  return [Chain(x) for x in l]
487 _plural_types.append("Chains")
488 
489 
490 _value_types.append("Chain")
491 
492 
493 def CenterOfMasses(l=[]):
494  return [CenterOfMass(x) for x in l]
495 _plural_types.append("CenterOfMasses")
496 
497 
498 _value_types.append("CenterOfMass")
499 
500 
501 def Chargeds(l=[]):
502  return [Charged(x) for x in l]
503 _plural_types.append("Chargeds")
504 
505 
506 _value_types.append("Charged")
507 
508 
509 def Diffusions(l=[]):
510  return [Diffusion(x) for x in l]
511 _plural_types.append("Diffusions")
512 
513 
514 _value_types.append("Diffusion")
515 
516 
517 def RigidBodyDiffusions(l=[]):
518  return [RigidBodyDiffusion(x) for x in l]
519 _plural_types.append("RigidBodyDiffusions")
520 
521 
522 _value_types.append("RigidBodyDiffusion")
523 
524 
525 def TAMDParticles(l=[]):
526  return [TAMDParticle(x) for x in l]
527 _plural_types.append("TAMDParticles")
528 
529 
530 _value_types.append("TAMDParticle")
531 
532 
533 def TAMDCentroids(l=[]):
534  return [TAMDCentroid(x) for x in l]
535 _plural_types.append("TAMDCentroids")
536 
537 
538 _value_types.append("TAMDCentroid")
539 
540 
541 def Dihedrals(l=[]):
542  return [Dihedral(x) for x in l]
543 _plural_types.append("Dihedrals")
544 
545 
546 _value_types.append("Dihedral")
547 
548 
549 def Domains(l=[]):
550  return [Domain(x) for x in l]
551 _plural_types.append("Domains")
552 
553 
554 _value_types.append("Domain")
555 
556 
557 def Fragments(l=[]):
558  return [Fragment(x) for x in l]
559 _plural_types.append("Fragments")
560 
561 
562 _value_types.append("Fragment")
563 
564 
565 def Hierarchies(l=[]):
566  return [Hierarchy(x) for x in l]
567 _plural_types.append("Hierarchies")
568 
569 
570 _value_types.append("Hierarchy")
571 
572 
573 def LennardJonesList(l=[]):
574  return [LennardJones(x) for x in l]
575 _plural_types.append("LennardJonesList")
576 
577 
578 _value_types.append("LennardJones")
579 
580 
581 def Masses(l=[]):
582  return [Mass(x) for x in l]
583 _plural_types.append("Masses")
584 
585 
586 _value_types.append("Mass")
587 
588 
589 def LinearVelocities(l=[]):
590  return [LinearVelocity(x) for x in l]
591 _plural_types.append("LinearVelocities")
592 
593 
594 _value_types.append("LinearVelocity")
595 
596 
597 def AngularVelocities(l=[]):
598  return [AngularVelocity(x) for x in l]
599 _plural_types.append("AngularVelocities")
600 
601 
602 _value_types.append("AngularVelocity")
603 
604 
605 def Molecules(l=[]):
606  return [Molecule(x) for x in l]
607 _plural_types.append("Molecules")
608 
609 
610 _value_types.append("Molecule")
611 
612 
613 def Residues(l=[]):
614  return [Residue(x) for x in l]
615 _plural_types.append("Residues")
616 
617 
618 _value_types.append("Residue")
619 
620 
621 def Representations(l=[]):
622  return [Representation(x) for x in l]
623 _plural_types.append("Representations")
624 
625 
626 _value_types.append("Representation")
627 
628 
629 def States(l=[]):
630  return [State(x) for x in l]
631 _plural_types.append("States")
632 
633 
634 _value_types.append("State")
635 
636 
637 def Copies(l=[]):
638  return [Copy(x) for x in l]
639 _plural_types.append("Copies")
640 
641 
642 _value_types.append("Copy")
643 
644 
645 def SecondaryStructureResidues(l=[]):
646  return [SecondaryStructureResidue(x) for x in l]
647 _plural_types.append("SecondaryStructureResidues")
648 
649 
650 _value_types.append("SecondaryStructureResidue")
651 
652 
653 def StructureSources(l=[]):
654  return [StructureSource(x) for x in l]
655 _plural_types.append("StructureSources")
656 
657 
658 _value_types.append("StructureSource")
659 
660 
661 _object_types.append("Simulator")
662 
663 
664 def _object_cast_to_Simulator(o):
665  """_object_cast_to_Simulator(Object o) -> Simulator"""
666  return _IMP_atom._object_cast_to_Simulator(o)
667 
668 _object_types.append("ATOMPDBSelector")
669 
670 
671 def _object_cast_to_ATOMPDBSelector(o):
672  """_object_cast_to_ATOMPDBSelector(Object o) -> ATOMPDBSelector"""
673  return _IMP_atom._object_cast_to_ATOMPDBSelector(o)
674 
675 _object_types.append("AllMol2Selector")
676 
677 
678 def _object_cast_to_AllMol2Selector(o):
679  """_object_cast_to_AllMol2Selector(Object o) -> AllMol2Selector"""
680  return _IMP_atom._object_cast_to_AllMol2Selector(o)
681 
682 _object_types.append("AllPDBSelector")
683 
684 
685 def _object_cast_to_AllPDBSelector(o):
686  """_object_cast_to_AllPDBSelector(Object o) -> AllPDBSelector"""
687  return _IMP_atom._object_cast_to_AllPDBSelector(o)
688 
689 _object_types.append("AndPDBSelector")
690 
691 
692 def _object_cast_to_AndPDBSelector(o):
693  """_object_cast_to_AndPDBSelector(Object o) -> AndPDBSelector"""
694  return _IMP_atom._object_cast_to_AndPDBSelector(o)
695 
696 _object_types.append("XorPDBSelector")
697 
698 
699 def _object_cast_to_XorPDBSelector(o):
700  """_object_cast_to_XorPDBSelector(Object o) -> XorPDBSelector"""
701  return _IMP_atom._object_cast_to_XorPDBSelector(o)
702 
703 _object_types.append("ResidueTypePDBSelector")
704 
705 
706 def _object_cast_to_ResidueTypePDBSelector(o):
707  """_object_cast_to_ResidueTypePDBSelector(Object o) -> ResidueTypePDBSelector"""
708  return _IMP_atom._object_cast_to_ResidueTypePDBSelector(o)
709 
710 _object_types.append("AtomTypePDBSelector")
711 
712 
713 def _object_cast_to_AtomTypePDBSelector(o):
714  """_object_cast_to_AtomTypePDBSelector(Object o) -> AtomTypePDBSelector"""
715  return _IMP_atom._object_cast_to_AtomTypePDBSelector(o)
716 
717 _object_types.append("AngleSingletonScore")
718 
719 
720 def _object_cast_to_AngleSingletonScore(o):
721  """_object_cast_to_AngleSingletonScore(Object o) -> AngleSingletonScore"""
722  return _IMP_atom._object_cast_to_AngleSingletonScore(o)
723 
724 _object_types.append("BondEndpointsRefiner")
725 
726 
727 def _object_cast_to_BondEndpointsRefiner(o):
728  """_object_cast_to_BondEndpointsRefiner(Object o) -> BondEndpointsRefiner"""
729  return _IMP_atom._object_cast_to_BondEndpointsRefiner(o)
730 
731 _object_types.append("BondPairContainer")
732 
733 
734 def _object_cast_to_BondPairContainer(o):
735  """_object_cast_to_BondPairContainer(Object o) -> BondPairContainer"""
736  return _IMP_atom._object_cast_to_BondPairContainer(o)
737 
738 _object_types.append("BondSingletonScore")
739 
740 
741 def _object_cast_to_BondSingletonScore(o):
742  """_object_cast_to_BondSingletonScore(Object o) -> BondSingletonScore"""
743  return _IMP_atom._object_cast_to_BondSingletonScore(o)
744 
745 _object_types.append("BondedPairFilter")
746 
747 
748 def _object_cast_to_BondedPairFilter(o):
749  """_object_cast_to_BondedPairFilter(Object o) -> BondedPairFilter"""
750  return _IMP_atom._object_cast_to_BondedPairFilter(o)
751 
752 _object_types.append("BrownianDynamics")
753 
754 
755 def _object_cast_to_BrownianDynamics(o):
756  """_object_cast_to_BrownianDynamics(Object o) -> BrownianDynamics"""
757  return _IMP_atom._object_cast_to_BrownianDynamics(o)
758 
759 _object_types.append("BrownianDynamicsTAMD")
760 
761 
762 def _object_cast_to_BrownianDynamicsTAMD(o):
763  """_object_cast_to_BrownianDynamicsTAMD(Object o) -> BrownianDynamicsTAMD"""
764  return _IMP_atom._object_cast_to_BrownianDynamicsTAMD(o)
765 
766 _object_types.append("CAlphaPDBSelector")
767 
768 
769 def _object_cast_to_CAlphaPDBSelector(o):
770  """_object_cast_to_CAlphaPDBSelector(Object o) -> CAlphaPDBSelector"""
771  return _IMP_atom._object_cast_to_CAlphaPDBSelector(o)
772 
773 _object_types.append("CBetaPDBSelector")
774 
775 
776 def _object_cast_to_CBetaPDBSelector(o):
777  """_object_cast_to_CBetaPDBSelector(Object o) -> CBetaPDBSelector"""
778  return _IMP_atom._object_cast_to_CBetaPDBSelector(o)
779 
780 _object_types.append("BackbonePDBSelector")
781 
782 
783 def _object_cast_to_BackbonePDBSelector(o):
784  """_object_cast_to_BackbonePDBSelector(Object o) -> BackbonePDBSelector"""
785  return _IMP_atom._object_cast_to_BackbonePDBSelector(o)
786 
787 _object_types.append("CHARMMParameters")
788 
789 
790 def _object_cast_to_CHARMMParameters(o):
791  """_object_cast_to_CHARMMParameters(Object o) -> CHARMMParameters"""
792  return _IMP_atom._object_cast_to_CHARMMParameters(o)
793 
794 _object_types.append("CHARMMResidueTopology")
795 
796 
797 def _object_cast_to_CHARMMResidueTopology(o):
798  """_object_cast_to_CHARMMResidueTopology(Object o) -> CHARMMResidueTopology"""
799  return _IMP_atom._object_cast_to_CHARMMResidueTopology(o)
800 
801 _object_types.append("CHARMMSegmentTopology")
802 
803 
804 def _object_cast_to_CHARMMSegmentTopology(o):
805  """_object_cast_to_CHARMMSegmentTopology(Object o) -> CHARMMSegmentTopology"""
806  return _IMP_atom._object_cast_to_CHARMMSegmentTopology(o)
807 
808 _object_types.append("CHARMMStereochemistryRestraint")
809 
810 
811 def _object_cast_to_CHARMMStereochemistryRestraint(o):
812  """_object_cast_to_CHARMMStereochemistryRestraint(Object o) -> CHARMMStereochemistryRestraint"""
813  return _IMP_atom._object_cast_to_CHARMMStereochemistryRestraint(o)
814 
815 _object_types.append("CHARMMTopology")
816 
817 
818 def _object_cast_to_CHARMMTopology(o):
819  """_object_cast_to_CHARMMTopology(Object o) -> CHARMMTopology"""
820  return _IMP_atom._object_cast_to_CHARMMTopology(o)
821 
822 _object_types.append("CPDBSelector")
823 
824 
825 def _object_cast_to_CPDBSelector(o):
826  """_object_cast_to_CPDBSelector(Object o) -> CPDBSelector"""
827  return _IMP_atom._object_cast_to_CPDBSelector(o)
828 
829 _object_types.append("ChainPDBSelector")
830 
831 
832 def _object_cast_to_ChainPDBSelector(o):
833  """_object_cast_to_ChainPDBSelector(Object o) -> ChainPDBSelector"""
834  return _IMP_atom._object_cast_to_ChainPDBSelector(o)
835 
836 _object_types.append("CoulombPairScore")
837 
838 
839 def _object_cast_to_CoulombPairScore(o):
840  """_object_cast_to_CoulombPairScore(Object o) -> CoulombPairScore"""
841  return _IMP_atom._object_cast_to_CoulombPairScore(o)
842 
843 _object_types.append("CoverBond")
844 
845 
846 def _object_cast_to_CoverBond(o):
847  """_object_cast_to_CoverBond(Object o) -> CoverBond"""
848  return _IMP_atom._object_cast_to_CoverBond(o)
849 
850 _object_types.append("DihedralSingletonScore")
851 
852 
853 def _object_cast_to_DihedralSingletonScore(o):
854  """_object_cast_to_DihedralSingletonScore(Object o) -> DihedralSingletonScore"""
855  return _IMP_atom._object_cast_to_DihedralSingletonScore(o)
856 
857 _object_types.append("DopePairScore")
858 
859 
860 def _object_cast_to_DopePairScore(o):
861  """_object_cast_to_DopePairScore(Object o) -> DopePairScore"""
862  return _IMP_atom._object_cast_to_DopePairScore(o)
863 
864 _object_types.append("OrientedSoapPairScore")
865 
866 
867 def _object_cast_to_OrientedSoapPairScore(o):
868  """_object_cast_to_OrientedSoapPairScore(Object o) -> OrientedSoapPairScore"""
869  return _IMP_atom._object_cast_to_OrientedSoapPairScore(o)
870 
871 _object_types.append("EzRestraint")
872 
873 
874 def _object_cast_to_EzRestraint(o):
875  """_object_cast_to_EzRestraint(Object o) -> EzRestraint"""
876  return _IMP_atom._object_cast_to_EzRestraint(o)
877 
878 _object_types.append("ForceFieldParameters")
879 
880 
881 def _object_cast_to_ForceFieldParameters(o):
882  """_object_cast_to_ForceFieldParameters(Object o) -> ForceFieldParameters"""
883  return _IMP_atom._object_cast_to_ForceFieldParameters(o)
884 
885 _object_types.append("ForceSwitch")
886 
887 
888 def _object_cast_to_ForceSwitch(o):
889  """_object_cast_to_ForceSwitch(Object o) -> ForceSwitch"""
890  return _IMP_atom._object_cast_to_ForceSwitch(o)
891 
892 _object_types.append("HydrogenPDBSelector")
893 
894 
895 def _object_cast_to_HydrogenPDBSelector(o):
896  """_object_cast_to_HydrogenPDBSelector(Object o) -> HydrogenPDBSelector"""
897  return _IMP_atom._object_cast_to_HydrogenPDBSelector(o)
898 
899 _object_types.append("ImproperSingletonScore")
900 
901 
902 def _object_cast_to_ImproperSingletonScore(o):
903  """_object_cast_to_ImproperSingletonScore(Object o) -> ImproperSingletonScore"""
904  return _IMP_atom._object_cast_to_ImproperSingletonScore(o)
905 
906 _object_types.append("LennardJonesPairScore")
907 
908 
909 def _object_cast_to_LennardJonesPairScore(o):
910  """_object_cast_to_LennardJonesPairScore(Object o) -> LennardJonesPairScore"""
911  return _IMP_atom._object_cast_to_LennardJonesPairScore(o)
912 
913 _object_types.append("Mol2Selector")
914 
915 
916 def _object_cast_to_Mol2Selector(o):
917  """_object_cast_to_Mol2Selector(Object o) -> Mol2Selector"""
918  return _IMP_atom._object_cast_to_Mol2Selector(o)
919 
920 _object_types.append("MolecularDynamics")
921 
922 
923 def _object_cast_to_MolecularDynamics(o):
924  """_object_cast_to_MolecularDynamics(Object o) -> MolecularDynamics"""
925  return _IMP_atom._object_cast_to_MolecularDynamics(o)
926 
927 _object_types.append("NPDBSelector")
928 
929 
930 def _object_cast_to_NPDBSelector(o):
931  """_object_cast_to_NPDBSelector(Object o) -> NPDBSelector"""
932  return _IMP_atom._object_cast_to_NPDBSelector(o)
933 
934 _object_types.append("NonAlternativePDBSelector")
935 
936 
937 def _object_cast_to_NonAlternativePDBSelector(o):
938  """_object_cast_to_NonAlternativePDBSelector(Object o) -> NonAlternativePDBSelector"""
939  return _IMP_atom._object_cast_to_NonAlternativePDBSelector(o)
940 
941 _object_types.append("NonHydrogenMol2Selector")
942 
943 
944 def _object_cast_to_NonHydrogenMol2Selector(o):
945  """_object_cast_to_NonHydrogenMol2Selector(Object o) -> NonHydrogenMol2Selector"""
946  return _IMP_atom._object_cast_to_NonHydrogenMol2Selector(o)
947 
948 _object_types.append("NonHydrogenPDBSelector")
949 
950 
951 def _object_cast_to_NonHydrogenPDBSelector(o):
952  """_object_cast_to_NonHydrogenPDBSelector(Object o) -> NonHydrogenPDBSelector"""
953  return _IMP_atom._object_cast_to_NonHydrogenPDBSelector(o)
954 
955 _object_types.append("NonWaterNonHydrogenPDBSelector")
956 
957 
958 def _object_cast_to_NonWaterNonHydrogenPDBSelector(o):
959  """_object_cast_to_NonWaterNonHydrogenPDBSelector(Object o) -> NonWaterNonHydrogenPDBSelector"""
960  return _IMP_atom._object_cast_to_NonWaterNonHydrogenPDBSelector(o)
961 
962 _object_types.append("NonWaterPDBSelector")
963 
964 
965 def _object_cast_to_NonWaterPDBSelector(o):
966  """_object_cast_to_NonWaterPDBSelector(Object o) -> NonWaterPDBSelector"""
967  return _IMP_atom._object_cast_to_NonWaterPDBSelector(o)
968 
969 _object_types.append("NotPDBSelector")
970 
971 
972 def _object_cast_to_NotPDBSelector(o):
973  """_object_cast_to_NotPDBSelector(Object o) -> NotPDBSelector"""
974  return _IMP_atom._object_cast_to_NotPDBSelector(o)
975 
976 _object_types.append("OrPDBSelector")
977 
978 
979 def _object_cast_to_OrPDBSelector(o):
980  """_object_cast_to_OrPDBSelector(Object o) -> OrPDBSelector"""
981  return _IMP_atom._object_cast_to_OrPDBSelector(o)
982 
983 _object_types.append("PPDBSelector")
984 
985 
986 def _object_cast_to_PPDBSelector(o):
987  """_object_cast_to_PPDBSelector(Object o) -> PPDBSelector"""
988  return _IMP_atom._object_cast_to_PPDBSelector(o)
989 
990 _object_types.append("ProteinLigandAtomPairScore")
991 
992 
993 def _object_cast_to_ProteinLigandAtomPairScore(o):
994  """_object_cast_to_ProteinLigandAtomPairScore(Object o) -> ProteinLigandAtomPairScore"""
995  return _IMP_atom._object_cast_to_ProteinLigandAtomPairScore(o)
996 
997 _object_types.append("ProteinLigandRestraint")
998 
999 
1000 def _object_cast_to_ProteinLigandRestraint(o):
1001  """_object_cast_to_ProteinLigandRestraint(Object o) -> ProteinLigandRestraint"""
1002  return _IMP_atom._object_cast_to_ProteinLigandRestraint(o)
1003 
1004 _object_types.append("SameResiduePairFilter")
1005 
1006 
1007 def _object_cast_to_SameResiduePairFilter(o):
1008  """_object_cast_to_SameResiduePairFilter(Object o) -> SameResiduePairFilter"""
1009  return _IMP_atom._object_cast_to_SameResiduePairFilter(o)
1010 
1011 _object_types.append("SoapPairFilter")
1012 
1013 
1014 def _object_cast_to_SoapPairFilter(o):
1015  """_object_cast_to_SoapPairFilter(Object o) -> SoapPairFilter"""
1016  return _IMP_atom._object_cast_to_SoapPairFilter(o)
1017 
1018 _object_types.append("SmoothingFunction")
1019 
1020 
1021 def _object_cast_to_SmoothingFunction(o):
1022  """_object_cast_to_SmoothingFunction(Object o) -> SmoothingFunction"""
1023  return _IMP_atom._object_cast_to_SmoothingFunction(o)
1024 
1025 _object_types.append("StereochemistryPairFilter")
1026 
1027 
1028 def _object_cast_to_StereochemistryPairFilter(o):
1029  """_object_cast_to_StereochemistryPairFilter(Object o) -> StereochemistryPairFilter"""
1030  return _IMP_atom._object_cast_to_StereochemistryPairFilter(o)
1031 
1032 _object_types.append("VelocityScalingOptimizerState")
1033 
1034 
1035 def _object_cast_to_VelocityScalingOptimizerState(o):
1036  """_object_cast_to_VelocityScalingOptimizerState(Object o) -> VelocityScalingOptimizerState"""
1037  return _IMP_atom._object_cast_to_VelocityScalingOptimizerState(o)
1038 
1039 _object_types.append("WaterPDBSelector")
1040 
1041 
1042 def _object_cast_to_WaterPDBSelector(o):
1043  """_object_cast_to_WaterPDBSelector(Object o) -> WaterPDBSelector"""
1044  return _IMP_atom._object_cast_to_WaterPDBSelector(o)
1045 
1046 _object_types.append("WritePDBOptimizerState")
1047 
1048 
1049 def _object_cast_to_WritePDBOptimizerState(o):
1050  """_object_cast_to_WritePDBOptimizerState(Object o) -> WritePDBOptimizerState"""
1051  return _IMP_atom._object_cast_to_WritePDBOptimizerState(o)
1052 
1053 AtomTypes=list
1054 _plural_types.append("AtomTypes")
1055 _value_types.append("AtomType")
1056 
1057 
1058 CHARMMAtomTopologies=list
1059 _plural_types.append("CHARMMAtomTopologies")
1060 _value_types.append("CHARMMAtomTopology")
1061 
1062 
1063 CHARMMBondEndpoints=list
1064 _plural_types.append("CHARMMBondEndpoints")
1065 _value_types.append("CHARMMBondEndpoint")
1066 
1067 
1068 CHARMMBondParametersList=list
1069 _plural_types.append("CHARMMBondParametersList")
1070 _value_types.append("CHARMMBondParameters")
1071 
1072 
1073 CHARMMDihedralParametersList=list
1074 _plural_types.append("CHARMMDihedralParametersList")
1075 _value_types.append("CHARMMDihedralParameters")
1076 
1077 
1078 _object_types.append("CHARMMIdealResidueTopology")
1079 
1080 
1081 def _object_cast_to_CHARMMIdealResidueTopology(o):
1082  """_object_cast_to_CHARMMIdealResidueTopology(Object o) -> CHARMMIdealResidueTopology"""
1083  return _IMP_atom._object_cast_to_CHARMMIdealResidueTopology(o)
1084 
1085 CHARMMInternalCoordinates=list
1086 _plural_types.append("CHARMMInternalCoordinates")
1087 _value_types.append("CHARMMInternalCoordinate")
1088 
1089 
1090 _object_types.append("CHARMMPatch")
1091 
1092 
1093 def _object_cast_to_CHARMMPatch(o):
1094  """_object_cast_to_CHARMMPatch(Object o) -> CHARMMPatch"""
1095  return _IMP_atom._object_cast_to_CHARMMPatch(o)
1096 
1097 _object_types.append("CHARMMResidueTopologyBase")
1098 
1099 
1100 def _object_cast_to_CHARMMResidueTopologyBase(o):
1101  """_object_cast_to_CHARMMResidueTopologyBase(Object o) -> CHARMMResidueTopologyBase"""
1102  return _IMP_atom._object_cast_to_CHARMMResidueTopologyBase(o)
1103 
1104 ResidueTypes=list
1105 _plural_types.append("ResidueTypes")
1106 _value_types.append("ResidueType")
1107 
1108 
1109 ChainTypes=list
1110 _plural_types.append("ChainTypes")
1111 _value_types.append("ChainType")
1112 
1113 
1114 Selections=list
1115 _plural_types.append("Selections")
1116 _value_types.append("Selection")
1117 
1118 
1119 _object_types.append("RemoveRigidMotionOptimizerState")
1120 
1121 
1122 def _object_cast_to_RemoveRigidMotionOptimizerState(o):
1123  """_object_cast_to_RemoveRigidMotionOptimizerState(Object o) -> RemoveRigidMotionOptimizerState"""
1124  return _IMP_atom._object_cast_to_RemoveRigidMotionOptimizerState(o)
1125 
1126 _object_types.append("BerendsenThermostatOptimizerState")
1127 
1128 
1129 def _object_cast_to_BerendsenThermostatOptimizerState(o):
1130  """_object_cast_to_BerendsenThermostatOptimizerState(Object o) -> BerendsenThermostatOptimizerState"""
1131  return _IMP_atom._object_cast_to_BerendsenThermostatOptimizerState(o)
1132 
1133 _object_types.append("LangevinThermostatOptimizerState")
1134 
1135 
1136 def _object_cast_to_LangevinThermostatOptimizerState(o):
1137  """_object_cast_to_LangevinThermostatOptimizerState(Object o) -> LangevinThermostatOptimizerState"""
1138  return _IMP_atom._object_cast_to_LangevinThermostatOptimizerState(o)
1139 
1140 _object_types.append("SelectionGeometry")
1141 
1142 
1143 def _object_cast_to_SelectionGeometry(o):
1144  """_object_cast_to_SelectionGeometry(Object o) -> SelectionGeometry"""
1145  return _IMP_atom._object_cast_to_SelectionGeometry(o)
1146 
1147 _object_types.append("HierarchyGeometry")
1148 
1149 
1150 def _object_cast_to_HierarchyGeometry(o):
1151  """_object_cast_to_HierarchyGeometry(Object o) -> HierarchyGeometry"""
1152  return _IMP_atom._object_cast_to_HierarchyGeometry(o)
1153 
1154 _object_types.append("HierarchiesGeometry")
1155 
1156 
1157 def _object_cast_to_HierarchiesGeometry(o):
1158  """_object_cast_to_HierarchiesGeometry(Object o) -> HierarchiesGeometry"""
1159  return _IMP_atom._object_cast_to_HierarchiesGeometry(o)
1160 
1161 _object_types.append("BondGeometry")
1162 
1163 
1164 def _object_cast_to_BondGeometry(o):
1165  """_object_cast_to_BondGeometry(Object o) -> BondGeometry"""
1166  return _IMP_atom._object_cast_to_BondGeometry(o)
1167 
1168 _object_types.append("BondsGeometry")
1169 
1170 
1171 def _object_cast_to_BondsGeometry(o):
1172  """_object_cast_to_BondsGeometry(Object o) -> BondsGeometry"""
1173  return _IMP_atom._object_cast_to_BondsGeometry(o)
1174 
1175 _object_types.append("CAAngleRestraint")
1176 
1177 
1178 def _object_cast_to_CAAngleRestraint(o):
1179  """_object_cast_to_CAAngleRestraint(Object o) -> CAAngleRestraint"""
1180  return _IMP_atom._object_cast_to_CAAngleRestraint(o)
1181 
1182 _object_types.append("CADihedralRestraint")
1183 
1184 
1185 def _object_cast_to_CADihedralRestraint(o):
1186  """_object_cast_to_CADihedralRestraint(Object o) -> CADihedralRestraint"""
1187  return _IMP_atom._object_cast_to_CADihedralRestraint(o)
1188 
1189 _object_types.append("HelixRestraint")
1190 
1191 
1192 def _object_cast_to_HelixRestraint(o):
1193  """_object_cast_to_HelixRestraint(Object o) -> HelixRestraint"""
1194  return _IMP_atom._object_cast_to_HelixRestraint(o)
1195 
1196 CHARMMDihedrals=list
1197 _plural_types.append("CHARMMDihedrals")
1198 _value_types.append("CHARMMDihedral")
1199 
1200 
1201 CHARMMBonds=list
1202 _plural_types.append("CHARMMBonds")
1203 _value_types.append("CHARMMBond")
1204 
1205 
1206 CHARMMAngles=list
1207 _plural_types.append("CHARMMAngles")
1208 _value_types.append("CHARMMAngle")
1209 
1210 class Bond(IMP.Decorator):
1211  """Proxy of C++ IMP::atom::Bond class."""
1212 
1213  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
1214 
1215  def __init__(self, *args):
1216  """
1217  __init__(IMP::atom::Bond self) -> Bond
1218  __init__(IMP::atom::Bond self, Model m, ParticleIndex id) -> Bond
1219  __init__(IMP::atom::Bond self, _ParticleAdaptor d) -> Bond
1220  """
1221  this = _IMP_atom.new_Bond(*args)
1222  try:
1223  self.this.append(this)
1224  except __builtin__.Exception:
1225  self.this = this
1226 
1227  def show(self, *args):
1228  """
1229  show(Bond self, _ostream out)
1230  show(Bond self)
1231  """
1232  return _IMP_atom.Bond_show(self, *args)
1233 
1234 
1235  def get_is_setup(*args):
1236  """
1237  get_is_setup(_ParticleAdaptor p) -> bool
1238  get_is_setup(Model m, ParticleIndex pi) -> bool
1239  """
1240  return _IMP_atom.Bond_get_is_setup(*args)
1241 
1242  get_is_setup = staticmethod(get_is_setup)
1243  UNKNOWN = _IMP_atom.Bond_UNKNOWN
1244  NONBIOLOGICAL = _IMP_atom.Bond_NONBIOLOGICAL
1245  SINGLE = _IMP_atom.Bond_SINGLE
1246  DOUBLE = _IMP_atom.Bond_DOUBLE
1247  TRIPLE = _IMP_atom.Bond_TRIPLE
1248  HYDROGEN = _IMP_atom.Bond_HYDROGEN
1249  SALT = _IMP_atom.Bond_SALT
1250  PEPTIDE = _IMP_atom.Bond_PEPTIDE
1251  AMIDE = _IMP_atom.Bond_AMIDE
1252  AROMATIC = _IMP_atom.Bond_AROMATIC
1253 
1254  def get_bonded(self, i):
1255  """get_bonded(Bond self, unsigned int i) -> Bonded"""
1256  return _IMP_atom.Bond_get_bonded(self, i)
1257 
1258 
1259  def get_type(self):
1260  """get_type(Bond self) -> IMP::Int"""
1261  return _IMP_atom.Bond_get_type(self)
1262 
1263 
1264  def set_type(self, t):
1265  """set_type(Bond self, IMP::Int t)"""
1266  return _IMP_atom.Bond_set_type(self, t)
1267 
1268 
1269  def get_order(self):
1270  """get_order(Bond self) -> IMP::Int"""
1271  return _IMP_atom.Bond_get_order(self)
1272 
1273 
1274  def set_order(self, t):
1275  """set_order(Bond self, IMP::Int t)"""
1276  return _IMP_atom.Bond_set_order(self, t)
1277 
1278 
1279  def get_length(self):
1280  """get_length(Bond self) -> IMP::Float"""
1281  return _IMP_atom.Bond_get_length(self)
1282 
1283 
1284  def set_length(self, t):
1285  """set_length(Bond self, IMP::Float t)"""
1286  return _IMP_atom.Bond_set_length(self, t)
1287 
1288 
1289  def get_stiffness(self):
1290  """get_stiffness(Bond self) -> IMP::Float"""
1291  return _IMP_atom.Bond_get_stiffness(self)
1292 
1293 
1294  def set_stiffness(self, t):
1295  """set_stiffness(Bond self, IMP::Float t)"""
1296  return _IMP_atom.Bond_set_stiffness(self, t)
1297 
1298 
1299  def get_length_key():
1300  """get_length_key() -> FloatKey"""
1301  return _IMP_atom.Bond_get_length_key()
1302 
1303  get_length_key = staticmethod(get_length_key)
1304 
1305  def add_attribute(self, *args):
1306  """
1307  add_attribute(Bond self, FloatKey k, IMP::Float v, bool opt)
1308  add_attribute(Bond self, FloatKey a0, IMP::Float a1)
1309  add_attribute(Bond self, IntKey a0, IMP::Int a1)
1310  add_attribute(Bond self, StringKey a0, IMP::String a1)
1311  add_attribute(Bond self, ParticleIndexKey a0, Particle a1)
1312  add_attribute(Bond self, ObjectKey a0, Object a1)
1313  """
1314  return _IMP_atom.Bond_add_attribute(self, *args)
1315 
1316 
1317  def get_value(self, *args):
1318  """
1319  get_value(Bond self, FloatKey a0) -> IMP::Float
1320  get_value(Bond self, IntKey a0) -> IMP::Int
1321  get_value(Bond self, StringKey a0) -> IMP::String
1322  get_value(Bond self, ParticleIndexKey a0) -> Particle
1323  get_value(Bond self, ObjectKey a0) -> Object
1324  """
1325  return _IMP_atom.Bond_get_value(self, *args)
1326 
1327 
1328  def set_value(self, *args):
1329  """
1330  set_value(Bond self, FloatKey a0, IMP::Float a1)
1331  set_value(Bond self, IntKey a0, IMP::Int a1)
1332  set_value(Bond self, StringKey a0, IMP::String a1)
1333  set_value(Bond self, ParticleIndexKey a0, Particle a1)
1334  set_value(Bond self, ObjectKey a0, Object a1)
1335  """
1336  return _IMP_atom.Bond_set_value(self, *args)
1337 
1338 
1339  def remove_attribute(self, *args):
1340  """
1341  remove_attribute(Bond self, FloatKey a0)
1342  remove_attribute(Bond self, IntKey a0)
1343  remove_attribute(Bond self, StringKey a0)
1344  remove_attribute(Bond self, ParticleIndexKey a0)
1345  remove_attribute(Bond self, ObjectKey a0)
1346  """
1347  return _IMP_atom.Bond_remove_attribute(self, *args)
1348 
1349 
1350  def has_attribute(self, *args):
1351  """
1352  has_attribute(Bond self, FloatKey a0) -> bool
1353  has_attribute(Bond self, IntKey a0) -> bool
1354  has_attribute(Bond self, StringKey a0) -> bool
1355  has_attribute(Bond self, ParticleIndexKey a0) -> bool
1356  has_attribute(Bond self, ObjectKey a0) -> bool
1357  """
1358  return _IMP_atom.Bond_has_attribute(self, *args)
1359 
1360 
1361  def get_derivative(self, a0):
1362  """get_derivative(Bond self, FloatKey a0) -> double"""
1363  return _IMP_atom.Bond_get_derivative(self, a0)
1364 
1365 
1366  def get_name(self):
1367  """get_name(Bond self) -> std::string"""
1368  return _IMP_atom.Bond_get_name(self)
1369 
1370 
1371  def clear_caches(self):
1372  """clear_caches(Bond self)"""
1373  return _IMP_atom.Bond_clear_caches(self)
1374 
1375 
1376  def set_name(self, a0):
1377  """set_name(Bond self, std::string a0)"""
1378  return _IMP_atom.Bond_set_name(self, a0)
1379 
1380 
1381  def set_check_level(self, a0):
1382  """set_check_level(Bond self, IMP::CheckLevel a0)"""
1383  return _IMP_atom.Bond_set_check_level(self, a0)
1384 
1385 
1386  def add_to_derivative(self, a0, a1, a2):
1387  """add_to_derivative(Bond self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1388  return _IMP_atom.Bond_add_to_derivative(self, a0, a1, a2)
1389 
1390 
1391  def set_is_optimized(self, a0, a1):
1392  """set_is_optimized(Bond self, FloatKey a0, bool a1)"""
1393  return _IMP_atom.Bond_set_is_optimized(self, a0, a1)
1394 
1395 
1396  def get_is_optimized(self, a0):
1397  """get_is_optimized(Bond self, FloatKey a0) -> bool"""
1398  return _IMP_atom.Bond_get_is_optimized(self, a0)
1399 
1400 
1401  def get_check_level(self):
1402  """get_check_level(Bond self) -> IMP::CheckLevel"""
1403  return _IMP_atom.Bond_get_check_level(self)
1404 
1405 
1406  def __eq__(self, *args):
1407  """
1408  __eq__(Bond self, Bond o) -> bool
1409  __eq__(Bond self, Particle d) -> bool
1410  """
1411  return _IMP_atom.Bond___eq__(self, *args)
1412 
1413 
1414  def __ne__(self, *args):
1415  """
1416  __ne__(Bond self, Bond o) -> bool
1417  __ne__(Bond self, Particle d) -> bool
1418  """
1419  return _IMP_atom.Bond___ne__(self, *args)
1420 
1421 
1422  def __le__(self, *args):
1423  """
1424  __le__(Bond self, Bond o) -> bool
1425  __le__(Bond self, Particle d) -> bool
1426  """
1427  return _IMP_atom.Bond___le__(self, *args)
1428 
1429 
1430  def __lt__(self, *args):
1431  """
1432  __lt__(Bond self, Bond o) -> bool
1433  __lt__(Bond self, Particle d) -> bool
1434  """
1435  return _IMP_atom.Bond___lt__(self, *args)
1436 
1437 
1438  def __ge__(self, *args):
1439  """
1440  __ge__(Bond self, Bond o) -> bool
1441  __ge__(Bond self, Particle d) -> bool
1442  """
1443  return _IMP_atom.Bond___ge__(self, *args)
1444 
1445 
1446  def __gt__(self, *args):
1447  """
1448  __gt__(Bond self, Bond o) -> bool
1449  __gt__(Bond self, Particle d) -> bool
1450  """
1451  return _IMP_atom.Bond___gt__(self, *args)
1452 
1453 
1454  def __hash__(self):
1455  """__hash__(Bond self) -> std::size_t"""
1456  return _IMP_atom.Bond___hash__(self)
1457 
1458 
1459  def __str__(self):
1460  """__str__(Bond self) -> std::string"""
1461  return _IMP_atom.Bond___str__(self)
1462 
1463 
1464  def __repr__(self):
1465  """__repr__(Bond self) -> std::string"""
1466  return _IMP_atom.Bond___repr__(self)
1467 
1468  __swig_destroy__ = _IMP_atom.delete_Bond
1469  __del__ = lambda self: None
1470 Bond_swigregister = _IMP_atom.Bond_swigregister
1471 Bond_swigregister(Bond)
1472 
1473 def Bond_get_is_setup(*args):
1474  """
1475  get_is_setup(_ParticleAdaptor p) -> bool
1476  Bond_get_is_setup(Model m, ParticleIndex pi) -> bool
1477  """
1478  return _IMP_atom.Bond_get_is_setup(*args)
1479 
1480 def Bond_get_length_key():
1481  """Bond_get_length_key() -> FloatKey"""
1482  return _IMP_atom.Bond_get_length_key()
1483 
1484 class Bonded(IMP.Decorator):
1485  """Proxy of C++ IMP::atom::Bonded class."""
1486 
1487  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
1488 
1489  def __init__(self, *args):
1490  """
1491  __init__(IMP::atom::Bonded self) -> Bonded
1492  __init__(IMP::atom::Bonded self, Model m, ParticleIndex id) -> Bonded
1493  __init__(IMP::atom::Bonded self, _ParticleAdaptor d) -> Bonded
1494  """
1495  this = _IMP_atom.new_Bonded(*args)
1496  try:
1497  self.this.append(this)
1498  except __builtin__.Exception:
1499  self.this = this
1500 
1501  def show(self, *args):
1502  """
1503  show(Bonded self, _ostream out)
1504  show(Bonded self)
1505  """
1506  return _IMP_atom.Bonded_show(self, *args)
1507 
1508 
1509  def setup_particle(*args):
1510  """
1511  setup_particle(Model m, ParticleIndex pi) -> Bonded
1512  setup_particle(_ParticleAdaptor decorator) -> Bonded
1513  """
1514  return _IMP_atom.Bonded_setup_particle(*args)
1515 
1516  setup_particle = staticmethod(setup_particle)
1517 
1518  def get_is_setup(*args):
1519  """
1520  get_is_setup(_ParticleAdaptor p) -> bool
1521  get_is_setup(Model m, ParticleIndex pi) -> bool
1522  """
1523  return _IMP_atom.Bonded_get_is_setup(*args)
1524 
1525  get_is_setup = staticmethod(get_is_setup)
1526 
1527  def get_number_of_bonds(self):
1528  """get_number_of_bonds(Bonded self) -> unsigned int"""
1529  return _IMP_atom.Bonded_get_number_of_bonds(self)
1530 
1531 
1532  def get_bond_indexes(self):
1533  """get_bond_indexes(Bonded self) -> IMP::ParticleIndexes"""
1534  return _IMP_atom.Bonded_get_bond_indexes(self)
1535 
1536 
1537  def get_bond(self, i):
1538  """get_bond(Bonded self, unsigned int i) -> Bond"""
1539  return _IMP_atom.Bonded_get_bond(self, i)
1540 
1541 
1542  def get_bonded(self, i):
1543  """get_bonded(Bonded self, unsigned int i) -> Bonded"""
1544  return _IMP_atom.Bonded_get_bonded(self, i)
1545 
1546 
1547  def add_attribute(self, *args):
1548  """
1549  add_attribute(Bonded self, FloatKey k, IMP::Float v, bool opt)
1550  add_attribute(Bonded self, FloatKey a0, IMP::Float a1)
1551  add_attribute(Bonded self, IntKey a0, IMP::Int a1)
1552  add_attribute(Bonded self, StringKey a0, IMP::String a1)
1553  add_attribute(Bonded self, ParticleIndexKey a0, Particle a1)
1554  add_attribute(Bonded self, ObjectKey a0, Object a1)
1555  """
1556  return _IMP_atom.Bonded_add_attribute(self, *args)
1557 
1558 
1559  def get_value(self, *args):
1560  """
1561  get_value(Bonded self, FloatKey a0) -> IMP::Float
1562  get_value(Bonded self, IntKey a0) -> IMP::Int
1563  get_value(Bonded self, StringKey a0) -> IMP::String
1564  get_value(Bonded self, ParticleIndexKey a0) -> Particle
1565  get_value(Bonded self, ObjectKey a0) -> Object
1566  """
1567  return _IMP_atom.Bonded_get_value(self, *args)
1568 
1569 
1570  def set_value(self, *args):
1571  """
1572  set_value(Bonded self, FloatKey a0, IMP::Float a1)
1573  set_value(Bonded self, IntKey a0, IMP::Int a1)
1574  set_value(Bonded self, StringKey a0, IMP::String a1)
1575  set_value(Bonded self, ParticleIndexKey a0, Particle a1)
1576  set_value(Bonded self, ObjectKey a0, Object a1)
1577  """
1578  return _IMP_atom.Bonded_set_value(self, *args)
1579 
1580 
1581  def remove_attribute(self, *args):
1582  """
1583  remove_attribute(Bonded self, FloatKey a0)
1584  remove_attribute(Bonded self, IntKey a0)
1585  remove_attribute(Bonded self, StringKey a0)
1586  remove_attribute(Bonded self, ParticleIndexKey a0)
1587  remove_attribute(Bonded self, ObjectKey a0)
1588  """
1589  return _IMP_atom.Bonded_remove_attribute(self, *args)
1590 
1591 
1592  def has_attribute(self, *args):
1593  """
1594  has_attribute(Bonded self, FloatKey a0) -> bool
1595  has_attribute(Bonded self, IntKey a0) -> bool
1596  has_attribute(Bonded self, StringKey a0) -> bool
1597  has_attribute(Bonded self, ParticleIndexKey a0) -> bool
1598  has_attribute(Bonded self, ObjectKey a0) -> bool
1599  """
1600  return _IMP_atom.Bonded_has_attribute(self, *args)
1601 
1602 
1603  def get_derivative(self, a0):
1604  """get_derivative(Bonded self, FloatKey a0) -> double"""
1605  return _IMP_atom.Bonded_get_derivative(self, a0)
1606 
1607 
1608  def get_name(self):
1609  """get_name(Bonded self) -> std::string"""
1610  return _IMP_atom.Bonded_get_name(self)
1611 
1612 
1613  def clear_caches(self):
1614  """clear_caches(Bonded self)"""
1615  return _IMP_atom.Bonded_clear_caches(self)
1616 
1617 
1618  def set_name(self, a0):
1619  """set_name(Bonded self, std::string a0)"""
1620  return _IMP_atom.Bonded_set_name(self, a0)
1621 
1622 
1623  def set_check_level(self, a0):
1624  """set_check_level(Bonded self, IMP::CheckLevel a0)"""
1625  return _IMP_atom.Bonded_set_check_level(self, a0)
1626 
1627 
1628  def add_to_derivative(self, a0, a1, a2):
1629  """add_to_derivative(Bonded self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1630  return _IMP_atom.Bonded_add_to_derivative(self, a0, a1, a2)
1631 
1632 
1633  def set_is_optimized(self, a0, a1):
1634  """set_is_optimized(Bonded self, FloatKey a0, bool a1)"""
1635  return _IMP_atom.Bonded_set_is_optimized(self, a0, a1)
1636 
1637 
1638  def get_is_optimized(self, a0):
1639  """get_is_optimized(Bonded self, FloatKey a0) -> bool"""
1640  return _IMP_atom.Bonded_get_is_optimized(self, a0)
1641 
1642 
1643  def get_check_level(self):
1644  """get_check_level(Bonded self) -> IMP::CheckLevel"""
1645  return _IMP_atom.Bonded_get_check_level(self)
1646 
1647 
1648  def __eq__(self, *args):
1649  """
1650  __eq__(Bonded self, Bonded o) -> bool
1651  __eq__(Bonded self, Particle d) -> bool
1652  """
1653  return _IMP_atom.Bonded___eq__(self, *args)
1654 
1655 
1656  def __ne__(self, *args):
1657  """
1658  __ne__(Bonded self, Bonded o) -> bool
1659  __ne__(Bonded self, Particle d) -> bool
1660  """
1661  return _IMP_atom.Bonded___ne__(self, *args)
1662 
1663 
1664  def __le__(self, *args):
1665  """
1666  __le__(Bonded self, Bonded o) -> bool
1667  __le__(Bonded self, Particle d) -> bool
1668  """
1669  return _IMP_atom.Bonded___le__(self, *args)
1670 
1671 
1672  def __lt__(self, *args):
1673  """
1674  __lt__(Bonded self, Bonded o) -> bool
1675  __lt__(Bonded self, Particle d) -> bool
1676  """
1677  return _IMP_atom.Bonded___lt__(self, *args)
1678 
1679 
1680  def __ge__(self, *args):
1681  """
1682  __ge__(Bonded self, Bonded o) -> bool
1683  __ge__(Bonded self, Particle d) -> bool
1684  """
1685  return _IMP_atom.Bonded___ge__(self, *args)
1686 
1687 
1688  def __gt__(self, *args):
1689  """
1690  __gt__(Bonded self, Bonded o) -> bool
1691  __gt__(Bonded self, Particle d) -> bool
1692  """
1693  return _IMP_atom.Bonded___gt__(self, *args)
1694 
1695 
1696  def __hash__(self):
1697  """__hash__(Bonded self) -> std::size_t"""
1698  return _IMP_atom.Bonded___hash__(self)
1699 
1700 
1701  def __str__(self):
1702  """__str__(Bonded self) -> std::string"""
1703  return _IMP_atom.Bonded___str__(self)
1704 
1705 
1706  def __repr__(self):
1707  """__repr__(Bonded self) -> std::string"""
1708  return _IMP_atom.Bonded___repr__(self)
1709 
1710  __swig_destroy__ = _IMP_atom.delete_Bonded
1711  __del__ = lambda self: None
1712 Bonded_swigregister = _IMP_atom.Bonded_swigregister
1713 Bonded_swigregister(Bonded)
1714 
1715 def Bonded_setup_particle(*args):
1716  """
1717  setup_particle(Model m, ParticleIndex pi) -> Bonded
1718  Bonded_setup_particle(_ParticleAdaptor decorator) -> Bonded
1719  """
1720  return _IMP_atom.Bonded_setup_particle(*args)
1721 
1722 def Bonded_get_is_setup(*args):
1723  """
1724  get_is_setup(_ParticleAdaptor p) -> bool
1725  Bonded_get_is_setup(Model m, ParticleIndex pi) -> bool
1726  """
1727  return _IMP_atom.Bonded_get_is_setup(*args)
1728 
1729 
1730 def create_custom_bond(a, b, length, stiffness=-1):
1731  """
1732  create_custom_bond(Bonded a, Bonded b, IMP::Float length, IMP::Float stiffness=-1) -> Bond
1733  create_custom_bond(Bonded a, Bonded b, IMP::Float length) -> Bond
1734  """
1735  return _IMP_atom.create_custom_bond(a, b, length, stiffness)
1736 
1737 def create_bond(*args):
1738  """
1739  create_bond(Bonded a, Bonded b, IMP::Int t) -> Bond
1740  create_bond(Bonded a, Bonded b, Bond o) -> Bond
1741  """
1742  return _IMP_atom.create_bond(*args)
1743 
1744 def destroy_bond(b):
1745  """destroy_bond(Bond b)"""
1746  return _IMP_atom.destroy_bond(b)
1747 
1748 def get_bond(a, b):
1749  """get_bond(Bonded a, Bonded b) -> Bond"""
1750  return _IMP_atom.get_bond(a, b)
1751 class BondGeometry(IMP.display.SingletonGeometry):
1752  """Proxy of C++ IMP::atom::BondGeometry class."""
1753 
1754  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
1755 
1756  def __init__(self, *args):
1757  """
1758  __init__(IMP::atom::BondGeometry self, Particle p) -> BondGeometry
1759  __init__(IMP::atom::BondGeometry self, Bond d) -> BondGeometry
1760  """
1761  this = _IMP_atom.new_BondGeometry(*args)
1762  try:
1763  self.this.append(this)
1764  except __builtin__.Exception:
1765  self.this = this
1766 
1767  def get_version_info(self):
1768  """get_version_info(BondGeometry self) -> VersionInfo"""
1769  return _IMP_atom.BondGeometry_get_version_info(self)
1770 
1771 
1772  def __str__(self):
1773  """__str__(BondGeometry self) -> std::string"""
1774  return _IMP_atom.BondGeometry___str__(self)
1775 
1776 
1777  def __repr__(self):
1778  """__repr__(BondGeometry self) -> std::string"""
1779  return _IMP_atom.BondGeometry___repr__(self)
1780 
1781 
1782  @staticmethod
1783  def get_from(o):
1784  return _object_cast_to_BondGeometry(o)
1785 
1786 BondGeometry_swigregister = _IMP_atom.BondGeometry_swigregister
1787 BondGeometry_swigregister(BondGeometry)
1788 
1789 class BondsGeometry(IMP.display.SingletonsGeometry):
1790  """Proxy of C++ IMP::atom::BondsGeometry class."""
1791 
1792  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
1793 
1794  def __init__(self, sc):
1795  """__init__(IMP::atom::BondsGeometry self, SingletonContainer sc) -> BondsGeometry"""
1796  this = _IMP_atom.new_BondsGeometry(sc)
1797  try:
1798  self.this.append(this)
1799  except __builtin__.Exception:
1800  self.this = this
1801 
1802  def get_version_info(self):
1803  """get_version_info(BondsGeometry self) -> VersionInfo"""
1804  return _IMP_atom.BondsGeometry_get_version_info(self)
1805 
1806 
1807  def __str__(self):
1808  """__str__(BondsGeometry self) -> std::string"""
1809  return _IMP_atom.BondsGeometry___str__(self)
1810 
1811 
1812  def __repr__(self):
1813  """__repr__(BondsGeometry self) -> std::string"""
1814  return _IMP_atom.BondsGeometry___repr__(self)
1815 
1816 
1817  @staticmethod
1818  def get_from(o):
1819  return _object_cast_to_BondsGeometry(o)
1820 
1821 BondsGeometry_swigregister = _IMP_atom.BondsGeometry_swigregister
1822 BondsGeometry_swigregister(BondsGeometry)
1823 
1824 class Hierarchy(IMP.core.Hierarchy):
1825  """Proxy of C++ IMP::atom::Hierarchy class."""
1826 
1827  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
1828 
1829  def __init__(self, *args):
1830  """
1831  __init__(IMP::atom::Hierarchy self, Model m, ParticleIndex pi) -> Hierarchy
1832  __init__(IMP::atom::Hierarchy self, _ParticleAdaptor pi) -> Hierarchy
1833  __init__(IMP::atom::Hierarchy self) -> Hierarchy
1834  __init__(IMP::atom::Hierarchy self, Hierarchy h) -> Hierarchy
1835  """
1836  this = _IMP_atom.new_Hierarchy(*args)
1837  try:
1838  self.this.append(this)
1839  except __builtin__.Exception:
1840  self.this = this
1841 
1842  def setup_particle(*args):
1843  """
1844  setup_particle(Particle p, _ParticleIndexesAdaptor children) -> Hierarchy
1845  setup_particle(Particle p) -> Hierarchy
1846  setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor children) -> Hierarchy
1847  setup_particle(Model m, ParticleIndex pi) -> Hierarchy
1848  """
1849  return _IMP_atom.Hierarchy_setup_particle(*args)
1850 
1851  setup_particle = staticmethod(setup_particle)
1852 
1853  def get_is_setup(*args):
1854  """
1855  get_is_setup(Particle p) -> bool
1856  get_is_setup(Model m, ParticleIndex p) -> bool
1857  """
1858  return _IMP_atom.Hierarchy_get_is_setup(*args)
1859 
1860  get_is_setup = staticmethod(get_is_setup)
1861 
1862  def get_is_valid(self, print_info=False):
1863  """
1864  get_is_valid(Hierarchy self, bool print_info=False) -> bool
1865  get_is_valid(Hierarchy self) -> bool
1866  """
1867  return _IMP_atom.Hierarchy_get_is_valid(self, print_info)
1868 
1869 
1870  def add_child(self, o):
1871  """add_child(Hierarchy self, Hierarchy o)"""
1872  return _IMP_atom.Hierarchy_add_child(self, o)
1873 
1874 
1875  def get_child(self, i):
1876  """get_child(Hierarchy self, unsigned int i) -> Hierarchy"""
1877  return _IMP_atom.Hierarchy_get_child(self, i)
1878 
1879 
1880  def get_children(self):
1881  """get_children(Hierarchy self) -> IMP::atom::Hierarchies"""
1882  return _IMP_atom.Hierarchy_get_children(self)
1883 
1884 
1885  def get_parent(self):
1886  """get_parent(Hierarchy self) -> Hierarchy"""
1887  return _IMP_atom.Hierarchy_get_parent(self)
1888 
1889 
1890  def get_traits():
1891  """get_traits() -> HierarchyTraits"""
1892  return _IMP_atom.Hierarchy_get_traits()
1893 
1894  get_traits = staticmethod(get_traits)
1895 
1896  def show(self, *args):
1897  """
1898  show(Hierarchy self, _ostream out, std::string delimiter)
1899  show(Hierarchy self, _ostream out)
1900  show(Hierarchy self)
1901  """
1902  return _IMP_atom.Hierarchy_show(self, *args)
1903 
1904 
1905  def add_attribute(self, *args):
1906  """
1907  add_attribute(Hierarchy self, FloatKey k, IMP::Float v, bool opt)
1908  add_attribute(Hierarchy self, FloatKey a0, IMP::Float a1)
1909  add_attribute(Hierarchy self, IntKey a0, IMP::Int a1)
1910  add_attribute(Hierarchy self, StringKey a0, IMP::String a1)
1911  add_attribute(Hierarchy self, ParticleIndexKey a0, Particle a1)
1912  add_attribute(Hierarchy self, ObjectKey a0, Object a1)
1913  """
1914  return _IMP_atom.Hierarchy_add_attribute(self, *args)
1915 
1916 
1917  def get_value(self, *args):
1918  """
1919  get_value(Hierarchy self, FloatKey a0) -> IMP::Float
1920  get_value(Hierarchy self, IntKey a0) -> IMP::Int
1921  get_value(Hierarchy self, StringKey a0) -> IMP::String
1922  get_value(Hierarchy self, ParticleIndexKey a0) -> Particle
1923  get_value(Hierarchy self, ObjectKey a0) -> Object
1924  """
1925  return _IMP_atom.Hierarchy_get_value(self, *args)
1926 
1927 
1928  def set_value(self, *args):
1929  """
1930  set_value(Hierarchy self, FloatKey a0, IMP::Float a1)
1931  set_value(Hierarchy self, IntKey a0, IMP::Int a1)
1932  set_value(Hierarchy self, StringKey a0, IMP::String a1)
1933  set_value(Hierarchy self, ParticleIndexKey a0, Particle a1)
1934  set_value(Hierarchy self, ObjectKey a0, Object a1)
1935  """
1936  return _IMP_atom.Hierarchy_set_value(self, *args)
1937 
1938 
1939  def remove_attribute(self, *args):
1940  """
1941  remove_attribute(Hierarchy self, FloatKey a0)
1942  remove_attribute(Hierarchy self, IntKey a0)
1943  remove_attribute(Hierarchy self, StringKey a0)
1944  remove_attribute(Hierarchy self, ParticleIndexKey a0)
1945  remove_attribute(Hierarchy self, ObjectKey a0)
1946  """
1947  return _IMP_atom.Hierarchy_remove_attribute(self, *args)
1948 
1949 
1950  def has_attribute(self, *args):
1951  """
1952  has_attribute(Hierarchy self, FloatKey a0) -> bool
1953  has_attribute(Hierarchy self, IntKey a0) -> bool
1954  has_attribute(Hierarchy self, StringKey a0) -> bool
1955  has_attribute(Hierarchy self, ParticleIndexKey a0) -> bool
1956  has_attribute(Hierarchy self, ObjectKey a0) -> bool
1957  """
1958  return _IMP_atom.Hierarchy_has_attribute(self, *args)
1959 
1960 
1961  def get_derivative(self, a0):
1962  """get_derivative(Hierarchy self, FloatKey a0) -> double"""
1963  return _IMP_atom.Hierarchy_get_derivative(self, a0)
1964 
1965 
1966  def get_name(self):
1967  """get_name(Hierarchy self) -> std::string"""
1968  return _IMP_atom.Hierarchy_get_name(self)
1969 
1970 
1971  def clear_caches(self):
1972  """clear_caches(Hierarchy self)"""
1973  return _IMP_atom.Hierarchy_clear_caches(self)
1974 
1975 
1976  def set_name(self, a0):
1977  """set_name(Hierarchy self, std::string a0)"""
1978  return _IMP_atom.Hierarchy_set_name(self, a0)
1979 
1980 
1981  def set_check_level(self, a0):
1982  """set_check_level(Hierarchy self, IMP::CheckLevel a0)"""
1983  return _IMP_atom.Hierarchy_set_check_level(self, a0)
1984 
1985 
1986  def add_to_derivative(self, a0, a1, a2):
1987  """add_to_derivative(Hierarchy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1988  return _IMP_atom.Hierarchy_add_to_derivative(self, a0, a1, a2)
1989 
1990 
1991  def set_is_optimized(self, a0, a1):
1992  """set_is_optimized(Hierarchy self, FloatKey a0, bool a1)"""
1993  return _IMP_atom.Hierarchy_set_is_optimized(self, a0, a1)
1994 
1995 
1996  def get_is_optimized(self, a0):
1997  """get_is_optimized(Hierarchy self, FloatKey a0) -> bool"""
1998  return _IMP_atom.Hierarchy_get_is_optimized(self, a0)
1999 
2000 
2001  def get_check_level(self):
2002  """get_check_level(Hierarchy self) -> IMP::CheckLevel"""
2003  return _IMP_atom.Hierarchy_get_check_level(self)
2004 
2005 
2006  def __eq__(self, *args):
2007  """
2008  __eq__(Hierarchy self, Hierarchy o) -> bool
2009  __eq__(Hierarchy self, Particle d) -> bool
2010  """
2011  return _IMP_atom.Hierarchy___eq__(self, *args)
2012 
2013 
2014  def __ne__(self, *args):
2015  """
2016  __ne__(Hierarchy self, Hierarchy o) -> bool
2017  __ne__(Hierarchy self, Particle d) -> bool
2018  """
2019  return _IMP_atom.Hierarchy___ne__(self, *args)
2020 
2021 
2022  def __le__(self, *args):
2023  """
2024  __le__(Hierarchy self, Hierarchy o) -> bool
2025  __le__(Hierarchy self, Particle d) -> bool
2026  """
2027  return _IMP_atom.Hierarchy___le__(self, *args)
2028 
2029 
2030  def __lt__(self, *args):
2031  """
2032  __lt__(Hierarchy self, Hierarchy o) -> bool
2033  __lt__(Hierarchy self, Particle d) -> bool
2034  """
2035  return _IMP_atom.Hierarchy___lt__(self, *args)
2036 
2037 
2038  def __ge__(self, *args):
2039  """
2040  __ge__(Hierarchy self, Hierarchy o) -> bool
2041  __ge__(Hierarchy self, Particle d) -> bool
2042  """
2043  return _IMP_atom.Hierarchy___ge__(self, *args)
2044 
2045 
2046  def __gt__(self, *args):
2047  """
2048  __gt__(Hierarchy self, Hierarchy o) -> bool
2049  __gt__(Hierarchy self, Particle d) -> bool
2050  """
2051  return _IMP_atom.Hierarchy___gt__(self, *args)
2052 
2053 
2054  def __hash__(self):
2055  """__hash__(Hierarchy self) -> std::size_t"""
2056  return _IMP_atom.Hierarchy___hash__(self)
2057 
2058 
2059  def __str__(self):
2060  """__str__(Hierarchy self) -> std::string"""
2061  return _IMP_atom.Hierarchy___str__(self)
2062 
2063 
2064  def __repr__(self):
2065  """__repr__(Hierarchy self) -> std::string"""
2066  return _IMP_atom.Hierarchy___repr__(self)
2067 
2068  __swig_destroy__ = _IMP_atom.delete_Hierarchy
2069  __del__ = lambda self: None
2070 Hierarchy_swigregister = _IMP_atom.Hierarchy_swigregister
2071 Hierarchy_swigregister(Hierarchy)
2072 
2073 def Hierarchy_setup_particle(*args):
2074  """
2075  setup_particle(Particle p, _ParticleIndexesAdaptor children) -> Hierarchy
2076  setup_particle(Particle p) -> Hierarchy
2077  setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor children) -> Hierarchy
2078  Hierarchy_setup_particle(Model m, ParticleIndex pi) -> Hierarchy
2079  """
2080  return _IMP_atom.Hierarchy_setup_particle(*args)
2081 
2082 def Hierarchy_get_is_setup(*args):
2083  """
2084  get_is_setup(Particle p) -> bool
2085  Hierarchy_get_is_setup(Model m, ParticleIndex p) -> bool
2086  """
2087  return _IMP_atom.Hierarchy_get_is_setup(*args)
2088 
2089 def Hierarchy_get_traits():
2090  """Hierarchy_get_traits() -> HierarchyTraits"""
2091  return _IMP_atom.Hierarchy_get_traits()
2092 
2093 ATOM_TYPE = _IMP_atom.ATOM_TYPE
2094 RESIDUE_TYPE = _IMP_atom.RESIDUE_TYPE
2095 CHAIN_TYPE = _IMP_atom.CHAIN_TYPE
2096 MOLECULE_TYPE = _IMP_atom.MOLECULE_TYPE
2097 DOMAIN_TYPE = _IMP_atom.DOMAIN_TYPE
2098 FRAGMENT_TYPE = _IMP_atom.FRAGMENT_TYPE
2099 XYZ_TYPE = _IMP_atom.XYZ_TYPE
2100 XYZR_TYPE = _IMP_atom.XYZR_TYPE
2101 MASS_TYPE = _IMP_atom.MASS_TYPE
2102 STATE_TYPE = _IMP_atom.STATE_TYPE
2103 
2104 def get_by_type(mhd, t):
2105  """get_by_type(Hierarchy mhd, IMP::atom::GetByType t) -> IMP::atom::Hierarchies"""
2106  return _IMP_atom.get_by_type(mhd, t)
2107 
2108 def create_fragment(ps):
2109  """create_fragment(IMP::atom::Hierarchies const & ps) -> Hierarchy"""
2110  return _IMP_atom.create_fragment(ps)
2111 
2112 def get_internal_bonds(mhd):
2113  """get_internal_bonds(Hierarchy mhd) -> IMP::atom::Bonds"""
2114  return _IMP_atom.get_internal_bonds(mhd)
2115 
2116 def get_root(h):
2117  """get_root(Hierarchy h) -> Hierarchy"""
2118  return _IMP_atom.get_root(h)
2119 
2120 def show(*args):
2121  """
2122  show(Hierarchy h, _ostream out)
2123  show(Hierarchy h)
2124  """
2125  return _IMP_atom.show(*args)
2126 
2127 def create_rigid_body(*args):
2128  """
2129  create_rigid_body(IMP::atom::Hierarchies const & h, std::string name) -> RigidBody
2130  create_rigid_body(IMP::atom::Hierarchies const & h) -> RigidBody
2131  create_rigid_body(Hierarchy h) -> RigidBody
2132  """
2133  return _IMP_atom.create_rigid_body(*args)
2134 
2135 def create_compatible_rigid_body(h, reference):
2136  """create_compatible_rigid_body(Hierarchy h, Hierarchy reference) -> RigidBody"""
2137  return _IMP_atom.create_compatible_rigid_body(h, reference)
2138 
2139 def get_is_heterogen(h):
2140  """get_is_heterogen(Hierarchy h) -> bool"""
2141  return _IMP_atom.get_is_heterogen(h)
2142 
2143 def create_clone(d):
2144  """create_clone(Hierarchy d) -> Hierarchy"""
2145  return _IMP_atom.create_clone(d)
2146 
2147 def create_clone_one(d):
2148  """create_clone_one(Hierarchy d) -> Hierarchy"""
2149  return _IMP_atom.create_clone_one(d)
2150 
2151 def destroy(d):
2152  """destroy(Hierarchy d)"""
2153  return _IMP_atom.destroy(d)
2154 
2155 def get_bounding_box(h):
2156  """get_bounding_box(Hierarchy h) -> BoundingBox3D"""
2157  return _IMP_atom.get_bounding_box(h)
2158 
2159 def get_bounding_sphere(h):
2160  """get_bounding_sphere(Hierarchy h) -> Sphere3D"""
2161  return _IMP_atom.get_bounding_sphere(h)
2162 class Angle(IMP.Decorator):
2163  """Proxy of C++ IMP::atom::Angle class."""
2164 
2165  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
2166 
2167  def __init__(self, *args):
2168  """
2169  __init__(IMP::atom::Angle self) -> Angle
2170  __init__(IMP::atom::Angle self, Model m, ParticleIndex id) -> Angle
2171  __init__(IMP::atom::Angle self, _ParticleAdaptor d) -> Angle
2172  """
2173  this = _IMP_atom.new_Angle(*args)
2174  try:
2175  self.this.append(this)
2176  except __builtin__.Exception:
2177  self.this = this
2178 
2179  def show(self, *args):
2180  """
2181  show(Angle self, _ostream out)
2182  show(Angle self)
2183  """
2184  return _IMP_atom.Angle_show(self, *args)
2185 
2186 
2187  def setup_particle(*args):
2188  """
2189  setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c) -> Angle
2190  setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c) -> Angle
2191  """
2192  return _IMP_atom.Angle_setup_particle(*args)
2193 
2194  setup_particle = staticmethod(setup_particle)
2195 
2196  def get_is_setup(*args):
2197  """
2198  get_is_setup(_ParticleAdaptor p) -> bool
2199  get_is_setup(Model m, ParticleIndex pi) -> bool
2200  """
2201  return _IMP_atom.Angle_get_is_setup(*args)
2202 
2203  get_is_setup = staticmethod(get_is_setup)
2204 
2205  def get_particle(self, *args):
2206  """
2207  get_particle(Angle self) -> Particle
2208  get_particle(Angle self, unsigned int i) -> Particle
2209  """
2210  return _IMP_atom.Angle_get_particle(self, *args)
2211 
2212 
2213  def get_ideal(self):
2214  """get_ideal(Angle self) -> IMP::Float"""
2215  return _IMP_atom.Angle_get_ideal(self)
2216 
2217 
2218  def set_ideal(self, t):
2219  """set_ideal(Angle self, IMP::Float t)"""
2220  return _IMP_atom.Angle_set_ideal(self, t)
2221 
2222 
2223  def get_stiffness(self):
2224  """get_stiffness(Angle self) -> IMP::Float"""
2225  return _IMP_atom.Angle_get_stiffness(self)
2226 
2227 
2228  def set_stiffness(self, t):
2229  """set_stiffness(Angle self, IMP::Float t)"""
2230  return _IMP_atom.Angle_set_stiffness(self, t)
2231 
2232 
2233  def get_particle_key(i):
2234  """get_particle_key(unsigned int i) -> ParticleIndexKey"""
2235  return _IMP_atom.Angle_get_particle_key(i)
2236 
2237  get_particle_key = staticmethod(get_particle_key)
2238 
2239  def get_ideal_key():
2240  """get_ideal_key() -> FloatKey"""
2241  return _IMP_atom.Angle_get_ideal_key()
2242 
2243  get_ideal_key = staticmethod(get_ideal_key)
2244 
2245  def get_stiffness_key():
2246  """get_stiffness_key() -> FloatKey"""
2247  return _IMP_atom.Angle_get_stiffness_key()
2248 
2249  get_stiffness_key = staticmethod(get_stiffness_key)
2250 
2251  def add_attribute(self, *args):
2252  """
2253  add_attribute(Angle self, FloatKey k, IMP::Float v, bool opt)
2254  add_attribute(Angle self, FloatKey a0, IMP::Float a1)
2255  add_attribute(Angle self, IntKey a0, IMP::Int a1)
2256  add_attribute(Angle self, StringKey a0, IMP::String a1)
2257  add_attribute(Angle self, ParticleIndexKey a0, Particle a1)
2258  add_attribute(Angle self, ObjectKey a0, Object a1)
2259  """
2260  return _IMP_atom.Angle_add_attribute(self, *args)
2261 
2262 
2263  def get_value(self, *args):
2264  """
2265  get_value(Angle self, FloatKey a0) -> IMP::Float
2266  get_value(Angle self, IntKey a0) -> IMP::Int
2267  get_value(Angle self, StringKey a0) -> IMP::String
2268  get_value(Angle self, ParticleIndexKey a0) -> Particle
2269  get_value(Angle self, ObjectKey a0) -> Object
2270  """
2271  return _IMP_atom.Angle_get_value(self, *args)
2272 
2273 
2274  def set_value(self, *args):
2275  """
2276  set_value(Angle self, FloatKey a0, IMP::Float a1)
2277  set_value(Angle self, IntKey a0, IMP::Int a1)
2278  set_value(Angle self, StringKey a0, IMP::String a1)
2279  set_value(Angle self, ParticleIndexKey a0, Particle a1)
2280  set_value(Angle self, ObjectKey a0, Object a1)
2281  """
2282  return _IMP_atom.Angle_set_value(self, *args)
2283 
2284 
2285  def remove_attribute(self, *args):
2286  """
2287  remove_attribute(Angle self, FloatKey a0)
2288  remove_attribute(Angle self, IntKey a0)
2289  remove_attribute(Angle self, StringKey a0)
2290  remove_attribute(Angle self, ParticleIndexKey a0)
2291  remove_attribute(Angle self, ObjectKey a0)
2292  """
2293  return _IMP_atom.Angle_remove_attribute(self, *args)
2294 
2295 
2296  def has_attribute(self, *args):
2297  """
2298  has_attribute(Angle self, FloatKey a0) -> bool
2299  has_attribute(Angle self, IntKey a0) -> bool
2300  has_attribute(Angle self, StringKey a0) -> bool
2301  has_attribute(Angle self, ParticleIndexKey a0) -> bool
2302  has_attribute(Angle self, ObjectKey a0) -> bool
2303  """
2304  return _IMP_atom.Angle_has_attribute(self, *args)
2305 
2306 
2307  def get_derivative(self, a0):
2308  """get_derivative(Angle self, FloatKey a0) -> double"""
2309  return _IMP_atom.Angle_get_derivative(self, a0)
2310 
2311 
2312  def get_name(self):
2313  """get_name(Angle self) -> std::string"""
2314  return _IMP_atom.Angle_get_name(self)
2315 
2316 
2317  def clear_caches(self):
2318  """clear_caches(Angle self)"""
2319  return _IMP_atom.Angle_clear_caches(self)
2320 
2321 
2322  def set_name(self, a0):
2323  """set_name(Angle self, std::string a0)"""
2324  return _IMP_atom.Angle_set_name(self, a0)
2325 
2326 
2327  def set_check_level(self, a0):
2328  """set_check_level(Angle self, IMP::CheckLevel a0)"""
2329  return _IMP_atom.Angle_set_check_level(self, a0)
2330 
2331 
2332  def add_to_derivative(self, a0, a1, a2):
2333  """add_to_derivative(Angle self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2334  return _IMP_atom.Angle_add_to_derivative(self, a0, a1, a2)
2335 
2336 
2337  def set_is_optimized(self, a0, a1):
2338  """set_is_optimized(Angle self, FloatKey a0, bool a1)"""
2339  return _IMP_atom.Angle_set_is_optimized(self, a0, a1)
2340 
2341 
2342  def get_is_optimized(self, a0):
2343  """get_is_optimized(Angle self, FloatKey a0) -> bool"""
2344  return _IMP_atom.Angle_get_is_optimized(self, a0)
2345 
2346 
2347  def get_check_level(self):
2348  """get_check_level(Angle self) -> IMP::CheckLevel"""
2349  return _IMP_atom.Angle_get_check_level(self)
2350 
2351 
2352  def __eq__(self, *args):
2353  """
2354  __eq__(Angle self, Angle o) -> bool
2355  __eq__(Angle self, Particle d) -> bool
2356  """
2357  return _IMP_atom.Angle___eq__(self, *args)
2358 
2359 
2360  def __ne__(self, *args):
2361  """
2362  __ne__(Angle self, Angle o) -> bool
2363  __ne__(Angle self, Particle d) -> bool
2364  """
2365  return _IMP_atom.Angle___ne__(self, *args)
2366 
2367 
2368  def __le__(self, *args):
2369  """
2370  __le__(Angle self, Angle o) -> bool
2371  __le__(Angle self, Particle d) -> bool
2372  """
2373  return _IMP_atom.Angle___le__(self, *args)
2374 
2375 
2376  def __lt__(self, *args):
2377  """
2378  __lt__(Angle self, Angle o) -> bool
2379  __lt__(Angle self, Particle d) -> bool
2380  """
2381  return _IMP_atom.Angle___lt__(self, *args)
2382 
2383 
2384  def __ge__(self, *args):
2385  """
2386  __ge__(Angle self, Angle o) -> bool
2387  __ge__(Angle self, Particle d) -> bool
2388  """
2389  return _IMP_atom.Angle___ge__(self, *args)
2390 
2391 
2392  def __gt__(self, *args):
2393  """
2394  __gt__(Angle self, Angle o) -> bool
2395  __gt__(Angle self, Particle d) -> bool
2396  """
2397  return _IMP_atom.Angle___gt__(self, *args)
2398 
2399 
2400  def __hash__(self):
2401  """__hash__(Angle self) -> std::size_t"""
2402  return _IMP_atom.Angle___hash__(self)
2403 
2404 
2405  def __str__(self):
2406  """__str__(Angle self) -> std::string"""
2407  return _IMP_atom.Angle___str__(self)
2408 
2409 
2410  def __repr__(self):
2411  """__repr__(Angle self) -> std::string"""
2412  return _IMP_atom.Angle___repr__(self)
2413 
2414  __swig_destroy__ = _IMP_atom.delete_Angle
2415  __del__ = lambda self: None
2416 Angle_swigregister = _IMP_atom.Angle_swigregister
2417 Angle_swigregister(Angle)
2418 
2419 def Angle_setup_particle(*args):
2420  """
2421  setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c) -> Angle
2422  Angle_setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c) -> Angle
2423  """
2424  return _IMP_atom.Angle_setup_particle(*args)
2425 
2426 def Angle_get_is_setup(*args):
2427  """
2428  get_is_setup(_ParticleAdaptor p) -> bool
2429  Angle_get_is_setup(Model m, ParticleIndex pi) -> bool
2430  """
2431  return _IMP_atom.Angle_get_is_setup(*args)
2432 
2433 def Angle_get_particle_key(i):
2434  """Angle_get_particle_key(unsigned int i) -> ParticleIndexKey"""
2435  return _IMP_atom.Angle_get_particle_key(i)
2436 
2437 def Angle_get_ideal_key():
2438  """Angle_get_ideal_key() -> FloatKey"""
2439  return _IMP_atom.Angle_get_ideal_key()
2440 
2441 def Angle_get_stiffness_key():
2442  """Angle_get_stiffness_key() -> FloatKey"""
2443  return _IMP_atom.Angle_get_stiffness_key()
2444 
2445 class Dihedral(IMP.Decorator):
2446  """Proxy of C++ IMP::atom::Dihedral class."""
2447 
2448  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
2449 
2450  def __init__(self, *args):
2451  """
2452  __init__(IMP::atom::Dihedral self) -> Dihedral
2453  __init__(IMP::atom::Dihedral self, Model m, ParticleIndex id) -> Dihedral
2454  __init__(IMP::atom::Dihedral self, _ParticleAdaptor d) -> Dihedral
2455  """
2456  this = _IMP_atom.new_Dihedral(*args)
2457  try:
2458  self.this.append(this)
2459  except __builtin__.Exception:
2460  self.this = this
2461 
2462  def show(self, *args):
2463  """
2464  show(Dihedral self, _ostream out)
2465  show(Dihedral self)
2466  """
2467  return _IMP_atom.Dihedral_show(self, *args)
2468 
2469 
2470  def setup_particle(*args):
2471  """
2472  setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2473  setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2474  """
2475  return _IMP_atom.Dihedral_setup_particle(*args)
2476 
2477  setup_particle = staticmethod(setup_particle)
2478 
2479  def get_is_setup(*args):
2480  """
2481  get_is_setup(_ParticleAdaptor p) -> bool
2482  get_is_setup(Model m, ParticleIndex pi) -> bool
2483  """
2484  return _IMP_atom.Dihedral_get_is_setup(*args)
2485 
2486  get_is_setup = staticmethod(get_is_setup)
2487 
2488  def get_particle(self, *args):
2489  """
2490  get_particle(Dihedral self) -> Particle
2491  get_particle(Dihedral self, unsigned int i) -> Particle
2492  """
2493  return _IMP_atom.Dihedral_get_particle(self, *args)
2494 
2495 
2496  def get_ideal(self):
2497  """get_ideal(Dihedral self) -> IMP::Float"""
2498  return _IMP_atom.Dihedral_get_ideal(self)
2499 
2500 
2501  def set_ideal(self, t):
2502  """set_ideal(Dihedral self, IMP::Float t)"""
2503  return _IMP_atom.Dihedral_set_ideal(self, t)
2504 
2505 
2506  def get_multiplicity(self):
2507  """get_multiplicity(Dihedral self) -> IMP::Int"""
2508  return _IMP_atom.Dihedral_get_multiplicity(self)
2509 
2510 
2511  def set_multiplicity(self, t):
2512  """set_multiplicity(Dihedral self, IMP::Int t)"""
2513  return _IMP_atom.Dihedral_set_multiplicity(self, t)
2514 
2515 
2516  def get_stiffness(self):
2517  """get_stiffness(Dihedral self) -> IMP::Float"""
2518  return _IMP_atom.Dihedral_get_stiffness(self)
2519 
2520 
2521  def set_stiffness(self, t):
2522  """set_stiffness(Dihedral self, IMP::Float t)"""
2523  return _IMP_atom.Dihedral_set_stiffness(self, t)
2524 
2525 
2526  def get_particle_key(i):
2527  """get_particle_key(unsigned int i) -> ParticleIndexKey"""
2528  return _IMP_atom.Dihedral_get_particle_key(i)
2529 
2530  get_particle_key = staticmethod(get_particle_key)
2531 
2532  def get_ideal_key():
2533  """get_ideal_key() -> FloatKey"""
2534  return _IMP_atom.Dihedral_get_ideal_key()
2535 
2536  get_ideal_key = staticmethod(get_ideal_key)
2537 
2538  def get_multiplicity_key():
2539  """get_multiplicity_key() -> IntKey"""
2540  return _IMP_atom.Dihedral_get_multiplicity_key()
2541 
2542  get_multiplicity_key = staticmethod(get_multiplicity_key)
2543 
2544  def get_stiffness_key():
2545  """get_stiffness_key() -> FloatKey"""
2546  return _IMP_atom.Dihedral_get_stiffness_key()
2547 
2548  get_stiffness_key = staticmethod(get_stiffness_key)
2549 
2550  def add_attribute(self, *args):
2551  """
2552  add_attribute(Dihedral self, FloatKey k, IMP::Float v, bool opt)
2553  add_attribute(Dihedral self, FloatKey a0, IMP::Float a1)
2554  add_attribute(Dihedral self, IntKey a0, IMP::Int a1)
2555  add_attribute(Dihedral self, StringKey a0, IMP::String a1)
2556  add_attribute(Dihedral self, ParticleIndexKey a0, Particle a1)
2557  add_attribute(Dihedral self, ObjectKey a0, Object a1)
2558  """
2559  return _IMP_atom.Dihedral_add_attribute(self, *args)
2560 
2561 
2562  def get_value(self, *args):
2563  """
2564  get_value(Dihedral self, FloatKey a0) -> IMP::Float
2565  get_value(Dihedral self, IntKey a0) -> IMP::Int
2566  get_value(Dihedral self, StringKey a0) -> IMP::String
2567  get_value(Dihedral self, ParticleIndexKey a0) -> Particle
2568  get_value(Dihedral self, ObjectKey a0) -> Object
2569  """
2570  return _IMP_atom.Dihedral_get_value(self, *args)
2571 
2572 
2573  def set_value(self, *args):
2574  """
2575  set_value(Dihedral self, FloatKey a0, IMP::Float a1)
2576  set_value(Dihedral self, IntKey a0, IMP::Int a1)
2577  set_value(Dihedral self, StringKey a0, IMP::String a1)
2578  set_value(Dihedral self, ParticleIndexKey a0, Particle a1)
2579  set_value(Dihedral self, ObjectKey a0, Object a1)
2580  """
2581  return _IMP_atom.Dihedral_set_value(self, *args)
2582 
2583 
2584  def remove_attribute(self, *args):
2585  """
2586  remove_attribute(Dihedral self, FloatKey a0)
2587  remove_attribute(Dihedral self, IntKey a0)
2588  remove_attribute(Dihedral self, StringKey a0)
2589  remove_attribute(Dihedral self, ParticleIndexKey a0)
2590  remove_attribute(Dihedral self, ObjectKey a0)
2591  """
2592  return _IMP_atom.Dihedral_remove_attribute(self, *args)
2593 
2594 
2595  def has_attribute(self, *args):
2596  """
2597  has_attribute(Dihedral self, FloatKey a0) -> bool
2598  has_attribute(Dihedral self, IntKey a0) -> bool
2599  has_attribute(Dihedral self, StringKey a0) -> bool
2600  has_attribute(Dihedral self, ParticleIndexKey a0) -> bool
2601  has_attribute(Dihedral self, ObjectKey a0) -> bool
2602  """
2603  return _IMP_atom.Dihedral_has_attribute(self, *args)
2604 
2605 
2606  def get_derivative(self, a0):
2607  """get_derivative(Dihedral self, FloatKey a0) -> double"""
2608  return _IMP_atom.Dihedral_get_derivative(self, a0)
2609 
2610 
2611  def get_name(self):
2612  """get_name(Dihedral self) -> std::string"""
2613  return _IMP_atom.Dihedral_get_name(self)
2614 
2615 
2616  def clear_caches(self):
2617  """clear_caches(Dihedral self)"""
2618  return _IMP_atom.Dihedral_clear_caches(self)
2619 
2620 
2621  def set_name(self, a0):
2622  """set_name(Dihedral self, std::string a0)"""
2623  return _IMP_atom.Dihedral_set_name(self, a0)
2624 
2625 
2626  def set_check_level(self, a0):
2627  """set_check_level(Dihedral self, IMP::CheckLevel a0)"""
2628  return _IMP_atom.Dihedral_set_check_level(self, a0)
2629 
2630 
2631  def add_to_derivative(self, a0, a1, a2):
2632  """add_to_derivative(Dihedral self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2633  return _IMP_atom.Dihedral_add_to_derivative(self, a0, a1, a2)
2634 
2635 
2636  def set_is_optimized(self, a0, a1):
2637  """set_is_optimized(Dihedral self, FloatKey a0, bool a1)"""
2638  return _IMP_atom.Dihedral_set_is_optimized(self, a0, a1)
2639 
2640 
2641  def get_is_optimized(self, a0):
2642  """get_is_optimized(Dihedral self, FloatKey a0) -> bool"""
2643  return _IMP_atom.Dihedral_get_is_optimized(self, a0)
2644 
2645 
2646  def get_check_level(self):
2647  """get_check_level(Dihedral self) -> IMP::CheckLevel"""
2648  return _IMP_atom.Dihedral_get_check_level(self)
2649 
2650 
2651  def __eq__(self, *args):
2652  """
2653  __eq__(Dihedral self, Dihedral o) -> bool
2654  __eq__(Dihedral self, Particle d) -> bool
2655  """
2656  return _IMP_atom.Dihedral___eq__(self, *args)
2657 
2658 
2659  def __ne__(self, *args):
2660  """
2661  __ne__(Dihedral self, Dihedral o) -> bool
2662  __ne__(Dihedral self, Particle d) -> bool
2663  """
2664  return _IMP_atom.Dihedral___ne__(self, *args)
2665 
2666 
2667  def __le__(self, *args):
2668  """
2669  __le__(Dihedral self, Dihedral o) -> bool
2670  __le__(Dihedral self, Particle d) -> bool
2671  """
2672  return _IMP_atom.Dihedral___le__(self, *args)
2673 
2674 
2675  def __lt__(self, *args):
2676  """
2677  __lt__(Dihedral self, Dihedral o) -> bool
2678  __lt__(Dihedral self, Particle d) -> bool
2679  """
2680  return _IMP_atom.Dihedral___lt__(self, *args)
2681 
2682 
2683  def __ge__(self, *args):
2684  """
2685  __ge__(Dihedral self, Dihedral o) -> bool
2686  __ge__(Dihedral self, Particle d) -> bool
2687  """
2688  return _IMP_atom.Dihedral___ge__(self, *args)
2689 
2690 
2691  def __gt__(self, *args):
2692  """
2693  __gt__(Dihedral self, Dihedral o) -> bool
2694  __gt__(Dihedral self, Particle d) -> bool
2695  """
2696  return _IMP_atom.Dihedral___gt__(self, *args)
2697 
2698 
2699  def __hash__(self):
2700  """__hash__(Dihedral self) -> std::size_t"""
2701  return _IMP_atom.Dihedral___hash__(self)
2702 
2703 
2704  def __str__(self):
2705  """__str__(Dihedral self) -> std::string"""
2706  return _IMP_atom.Dihedral___str__(self)
2707 
2708 
2709  def __repr__(self):
2710  """__repr__(Dihedral self) -> std::string"""
2711  return _IMP_atom.Dihedral___repr__(self)
2712 
2713  __swig_destroy__ = _IMP_atom.delete_Dihedral
2714  __del__ = lambda self: None
2715 Dihedral_swigregister = _IMP_atom.Dihedral_swigregister
2716 Dihedral_swigregister(Dihedral)
2717 
2718 def Dihedral_setup_particle(*args):
2719  """
2720  setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2721  Dihedral_setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2722  """
2723  return _IMP_atom.Dihedral_setup_particle(*args)
2724 
2725 def Dihedral_get_is_setup(*args):
2726  """
2727  get_is_setup(_ParticleAdaptor p) -> bool
2728  Dihedral_get_is_setup(Model m, ParticleIndex pi) -> bool
2729  """
2730  return _IMP_atom.Dihedral_get_is_setup(*args)
2731 
2732 def Dihedral_get_particle_key(i):
2733  """Dihedral_get_particle_key(unsigned int i) -> ParticleIndexKey"""
2734  return _IMP_atom.Dihedral_get_particle_key(i)
2735 
2736 def Dihedral_get_ideal_key():
2737  """Dihedral_get_ideal_key() -> FloatKey"""
2738  return _IMP_atom.Dihedral_get_ideal_key()
2739 
2740 def Dihedral_get_multiplicity_key():
2741  """Dihedral_get_multiplicity_key() -> IntKey"""
2742  return _IMP_atom.Dihedral_get_multiplicity_key()
2743 
2744 def Dihedral_get_stiffness_key():
2745  """Dihedral_get_stiffness_key() -> FloatKey"""
2746  return _IMP_atom.Dihedral_get_stiffness_key()
2747 
2748 class SmoothingFunction(IMP.Object):
2749  """Proxy of C++ IMP::atom::SmoothingFunction class."""
2750 
2751  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
2752 
2753  def __init__(self, *args, **kwargs):
2754  raise AttributeError("No constructor defined - class is abstract")
2755 
2756  def __call__(self, *args):
2757  """
2758  __call__(SmoothingFunction self, double score, double distance) -> double
2759  __call__(SmoothingFunction self, double score, double deriv, double distance) -> IMP::DerivativePair
2760  """
2761  return _IMP_atom.SmoothingFunction___call__(self, *args)
2762 
2763  __swig_destroy__ = _IMP_atom.delete_SmoothingFunction
2764  __del__ = lambda self: None
2765 
2766  def __str__(self):
2767  """__str__(SmoothingFunction self) -> std::string"""
2768  return _IMP_atom.SmoothingFunction___str__(self)
2769 
2770 
2771  def __repr__(self):
2772  """__repr__(SmoothingFunction self) -> std::string"""
2773  return _IMP_atom.SmoothingFunction___repr__(self)
2774 
2775 
2776  @staticmethod
2777  def get_from(o):
2778  return _object_cast_to_SmoothingFunction(o)
2779 
2780 SmoothingFunction_swigregister = _IMP_atom.SmoothingFunction_swigregister
2781 SmoothingFunction_swigregister(SmoothingFunction)
2782 
2783 class ForceSwitch(SmoothingFunction):
2784  """Proxy of C++ IMP::atom::ForceSwitch class."""
2785 
2786  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
2787 
2788  def __init__(self, min_distance, max_distance):
2789  """__init__(IMP::atom::ForceSwitch self, double min_distance, double max_distance) -> ForceSwitch"""
2790  this = _IMP_atom.new_ForceSwitch(min_distance, max_distance)
2791  try:
2792  self.this.append(this)
2793  except __builtin__.Exception:
2794  self.this = this
2795 
2796  def __call__(self, *args):
2797  """
2798  __call__(ForceSwitch self, double score, double distance) -> double
2799  __call__(ForceSwitch self, double score, double deriv, double distance) -> IMP::DerivativePair
2800  """
2801  return _IMP_atom.ForceSwitch___call__(self, *args)
2802 
2803 
2804  def get_version_info(self):
2805  """get_version_info(ForceSwitch self) -> VersionInfo"""
2806  return _IMP_atom.ForceSwitch_get_version_info(self)
2807 
2808 
2809  def __str__(self):
2810  """__str__(ForceSwitch self) -> std::string"""
2811  return _IMP_atom.ForceSwitch___str__(self)
2812 
2813 
2814  def __repr__(self):
2815  """__repr__(ForceSwitch self) -> std::string"""
2816  return _IMP_atom.ForceSwitch___repr__(self)
2817 
2818 
2819  @staticmethod
2820  def get_from(o):
2821  return _object_cast_to_ForceSwitch(o)
2822 
2823 ForceSwitch_swigregister = _IMP_atom.ForceSwitch_swigregister
2824 ForceSwitch_swigregister(ForceSwitch)
2825 
2826 class AngleSingletonScore(IMP.SingletonScore):
2827  """Proxy of C++ IMP::atom::AngleSingletonScore class."""
2828 
2829  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
2830 
2831  def __init__(self, f):
2832  """__init__(IMP::atom::AngleSingletonScore self, UnaryFunction f) -> AngleSingletonScore"""
2833  this = _IMP_atom.new_AngleSingletonScore(f)
2834  try:
2835  self.this.append(this)
2836  except __builtin__.Exception:
2837  self.this = this
2838 
2839  def do_get_inputs(self, m, pis):
2840  """do_get_inputs(AngleSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
2841  return _IMP_atom.AngleSingletonScore_do_get_inputs(self, m, pis)
2842 
2843 
2844  def get_version_info(self):
2845  """get_version_info(AngleSingletonScore self) -> VersionInfo"""
2846  return _IMP_atom.AngleSingletonScore_get_version_info(self)
2847 
2848 
2849  def __str__(self):
2850  """__str__(AngleSingletonScore self) -> std::string"""
2851  return _IMP_atom.AngleSingletonScore___str__(self)
2852 
2853 
2854  def __repr__(self):
2855  """__repr__(AngleSingletonScore self) -> std::string"""
2856  return _IMP_atom.AngleSingletonScore___repr__(self)
2857 
2858 
2859  @staticmethod
2860  def get_from(o):
2861  return _object_cast_to_AngleSingletonScore(o)
2862 
2863 AngleSingletonScore_swigregister = _IMP_atom.AngleSingletonScore_swigregister
2864 AngleSingletonScore_swigregister(AngleSingletonScore)
2865 
2866 class BondEndpointsRefiner(IMP.Refiner):
2867  """Proxy of C++ IMP::atom::BondEndpointsRefiner class."""
2868 
2869  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
2870 
2871  def __init__(self):
2872  """__init__(IMP::atom::BondEndpointsRefiner self) -> BondEndpointsRefiner"""
2873  this = _IMP_atom.new_BondEndpointsRefiner()
2874  try:
2875  self.this.append(this)
2876  except __builtin__.Exception:
2877  self.this = this
2878 
2879  def do_get_inputs(self, m, pis):
2880  """do_get_inputs(BondEndpointsRefiner self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
2881  return _IMP_atom.BondEndpointsRefiner_do_get_inputs(self, m, pis)
2882 
2883 
2884  def get_version_info(self):
2885  """get_version_info(BondEndpointsRefiner self) -> VersionInfo"""
2886  return _IMP_atom.BondEndpointsRefiner_get_version_info(self)
2887 
2888 
2889  def __str__(self):
2890  """__str__(BondEndpointsRefiner self) -> std::string"""
2891  return _IMP_atom.BondEndpointsRefiner___str__(self)
2892 
2893 
2894  def __repr__(self):
2895  """__repr__(BondEndpointsRefiner self) -> std::string"""
2896  return _IMP_atom.BondEndpointsRefiner___repr__(self)
2897 
2898 
2899  @staticmethod
2900  def get_from(o):
2901  return _object_cast_to_BondEndpointsRefiner(o)
2902 
2903 BondEndpointsRefiner_swigregister = _IMP_atom.BondEndpointsRefiner_swigregister
2904 BondEndpointsRefiner_swigregister(BondEndpointsRefiner)
2905 
2906 class BondPairContainer(IMP.PairContainer):
2907  """Proxy of C++ IMP::atom::BondPairContainer class."""
2908 
2909  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
2910 
2911  def __init__(self, sc):
2912  """__init__(IMP::atom::BondPairContainer self, SingletonContainer sc) -> BondPairContainer"""
2913  this = _IMP_atom.new_BondPairContainer(sc)
2914  try:
2915  self.this.append(this)
2916  except __builtin__.Exception:
2917  self.this = this
2918 
2919  def do_get_inputs(self):
2920  """do_get_inputs(BondPairContainer self) -> IMP::ModelObjectsTemp"""
2921  return _IMP_atom.BondPairContainer_do_get_inputs(self)
2922 
2923 
2924  def do_apply(self, sm):
2925  """do_apply(BondPairContainer self, PairModifier sm)"""
2926  return _IMP_atom.BondPairContainer_do_apply(self, sm)
2927 
2928 
2929  def get_version_info(self):
2930  """get_version_info(BondPairContainer self) -> VersionInfo"""
2931  return _IMP_atom.BondPairContainer_get_version_info(self)
2932 
2933 
2934  def __str__(self):
2935  """__str__(BondPairContainer self) -> std::string"""
2936  return _IMP_atom.BondPairContainer___str__(self)
2937 
2938 
2939  def __repr__(self):
2940  """__repr__(BondPairContainer self) -> std::string"""
2941  return _IMP_atom.BondPairContainer___repr__(self)
2942 
2943 
2944  @staticmethod
2945  def get_from(o):
2946  return _object_cast_to_BondPairContainer(o)
2947 
2948 BondPairContainer_swigregister = _IMP_atom.BondPairContainer_swigregister
2949 BondPairContainer_swigregister(BondPairContainer)
2950 
2951 class BondSingletonScore(IMP.SingletonScore):
2952  """Proxy of C++ IMP::atom::BondSingletonScore class."""
2953 
2954  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
2955 
2956  def __init__(self, f):
2957  """__init__(IMP::atom::BondSingletonScore self, UnaryFunction f) -> BondSingletonScore"""
2958  this = _IMP_atom.new_BondSingletonScore(f)
2959  try:
2960  self.this.append(this)
2961  except __builtin__.Exception:
2962  self.this = this
2963 
2964  def get_unary_function(self):
2965  """get_unary_function(BondSingletonScore self) -> UnaryFunction"""
2966  return _IMP_atom.BondSingletonScore_get_unary_function(self)
2967 
2968 
2969  def do_get_inputs(self, m, pis):
2970  """do_get_inputs(BondSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
2971  return _IMP_atom.BondSingletonScore_do_get_inputs(self, m, pis)
2972 
2973 
2974  def get_version_info(self):
2975  """get_version_info(BondSingletonScore self) -> VersionInfo"""
2976  return _IMP_atom.BondSingletonScore_get_version_info(self)
2977 
2978 
2979  def __str__(self):
2980  """__str__(BondSingletonScore self) -> std::string"""
2981  return _IMP_atom.BondSingletonScore___str__(self)
2982 
2983 
2984  def __repr__(self):
2985  """__repr__(BondSingletonScore self) -> std::string"""
2986  return _IMP_atom.BondSingletonScore___repr__(self)
2987 
2988 
2989  @staticmethod
2990  def get_from(o):
2991  return _object_cast_to_BondSingletonScore(o)
2992 
2993 BondSingletonScore_swigregister = _IMP_atom.BondSingletonScore_swigregister
2994 BondSingletonScore_swigregister(BondSingletonScore)
2995 
2996 class DihedralSingletonScore(IMP.SingletonScore):
2997  """Proxy of C++ IMP::atom::DihedralSingletonScore class."""
2998 
2999  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3000 
3001  def __init__(self):
3002  """__init__(IMP::atom::DihedralSingletonScore self) -> DihedralSingletonScore"""
3003  this = _IMP_atom.new_DihedralSingletonScore()
3004  try:
3005  self.this.append(this)
3006  except __builtin__.Exception:
3007  self.this = this
3008 
3009  def do_get_inputs(self, m, pis):
3010  """do_get_inputs(DihedralSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3011  return _IMP_atom.DihedralSingletonScore_do_get_inputs(self, m, pis)
3012 
3013 
3014  def get_version_info(self):
3015  """get_version_info(DihedralSingletonScore self) -> VersionInfo"""
3016  return _IMP_atom.DihedralSingletonScore_get_version_info(self)
3017 
3018 
3019  def __str__(self):
3020  """__str__(DihedralSingletonScore self) -> std::string"""
3021  return _IMP_atom.DihedralSingletonScore___str__(self)
3022 
3023 
3024  def __repr__(self):
3025  """__repr__(DihedralSingletonScore self) -> std::string"""
3026  return _IMP_atom.DihedralSingletonScore___repr__(self)
3027 
3028 
3029  @staticmethod
3030  def get_from(o):
3031  return _object_cast_to_DihedralSingletonScore(o)
3032 
3033 DihedralSingletonScore_swigregister = _IMP_atom.DihedralSingletonScore_swigregister
3034 DihedralSingletonScore_swigregister(DihedralSingletonScore)
3035 
3036 class ImproperSingletonScore(IMP.SingletonScore):
3037  """Proxy of C++ IMP::atom::ImproperSingletonScore class."""
3038 
3039  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3040 
3041  def __init__(self, f):
3042  """__init__(IMP::atom::ImproperSingletonScore self, UnaryFunction f) -> ImproperSingletonScore"""
3043  this = _IMP_atom.new_ImproperSingletonScore(f)
3044  try:
3045  self.this.append(this)
3046  except __builtin__.Exception:
3047  self.this = this
3048 
3049  def do_get_inputs(self, m, pis):
3050  """do_get_inputs(ImproperSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3051  return _IMP_atom.ImproperSingletonScore_do_get_inputs(self, m, pis)
3052 
3053 
3054  def get_version_info(self):
3055  """get_version_info(ImproperSingletonScore self) -> VersionInfo"""
3056  return _IMP_atom.ImproperSingletonScore_get_version_info(self)
3057 
3058 
3059  def __str__(self):
3060  """__str__(ImproperSingletonScore self) -> std::string"""
3061  return _IMP_atom.ImproperSingletonScore___str__(self)
3062 
3063 
3064  def __repr__(self):
3065  """__repr__(ImproperSingletonScore self) -> std::string"""
3066  return _IMP_atom.ImproperSingletonScore___repr__(self)
3067 
3068 
3069  @staticmethod
3070  def get_from(o):
3071  return _object_cast_to_ImproperSingletonScore(o)
3072 
3073 ImproperSingletonScore_swigregister = _IMP_atom.ImproperSingletonScore_swigregister
3074 ImproperSingletonScore_swigregister(ImproperSingletonScore)
3075 
3076 class CenterOfMass(IMP.Decorator):
3077  """Proxy of C++ IMP::atom::CenterOfMass class."""
3078 
3079  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3080 
3081  def get_constraint(self):
3082  """get_constraint(CenterOfMass self) -> Constraint"""
3083  return _IMP_atom.CenterOfMass_get_constraint(self)
3084 
3085 
3086  def get_mass(self):
3087  """get_mass(CenterOfMass self) -> IMP::Float"""
3088  return _IMP_atom.CenterOfMass_get_mass(self)
3089 
3090 
3091  def get_coordinate(self, i):
3092  """get_coordinate(CenterOfMass self, int i) -> IMP::Float"""
3093  return _IMP_atom.CenterOfMass_get_coordinate(self, i)
3094 
3095 
3096  def get_coordinates(self):
3097  """get_coordinates(CenterOfMass self) -> Vector3D"""
3098  return _IMP_atom.CenterOfMass_get_coordinates(self)
3099 
3100 
3101  def __init__(self, *args):
3102  """
3103  __init__(IMP::atom::CenterOfMass self) -> CenterOfMass
3104  __init__(IMP::atom::CenterOfMass self, Model m, ParticleIndex id) -> CenterOfMass
3105  __init__(IMP::atom::CenterOfMass self, _ParticleAdaptor d) -> CenterOfMass
3106  """
3107  this = _IMP_atom.new_CenterOfMass(*args)
3108  try:
3109  self.this.append(this)
3110  except __builtin__.Exception:
3111  self.this = this
3112 
3113  def show(self, *args):
3114  """
3115  show(CenterOfMass self, _ostream out)
3116  show(CenterOfMass self)
3117  """
3118  return _IMP_atom.CenterOfMass_show(self, *args)
3119 
3120 
3121  def setup_particle(*args):
3122  """
3123  setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor members) -> CenterOfMass
3124  setup_particle(_ParticleAdaptor decorator, _ParticleIndexesAdaptor members) -> CenterOfMass
3125  setup_particle(Model m, ParticleIndex pi, Refiner refiner) -> CenterOfMass
3126  setup_particle(_ParticleAdaptor decorator, Refiner refiner) -> CenterOfMass
3127  """
3128  return _IMP_atom.CenterOfMass_setup_particle(*args)
3129 
3130  setup_particle = staticmethod(setup_particle)
3131 
3132  def get_is_setup(*args):
3133  """
3134  get_is_setup(_ParticleAdaptor p) -> bool
3135  get_is_setup(Model m, ParticleIndex pi) -> bool
3136  """
3137  return _IMP_atom.CenterOfMass_get_is_setup(*args)
3138 
3139  get_is_setup = staticmethod(get_is_setup)
3140 
3141  def add_attribute(self, *args):
3142  """
3143  add_attribute(CenterOfMass self, FloatKey k, IMP::Float v, bool opt)
3144  add_attribute(CenterOfMass self, FloatKey a0, IMP::Float a1)
3145  add_attribute(CenterOfMass self, IntKey a0, IMP::Int a1)
3146  add_attribute(CenterOfMass self, StringKey a0, IMP::String a1)
3147  add_attribute(CenterOfMass self, ParticleIndexKey a0, Particle a1)
3148  add_attribute(CenterOfMass self, ObjectKey a0, Object a1)
3149  """
3150  return _IMP_atom.CenterOfMass_add_attribute(self, *args)
3151 
3152 
3153  def get_value(self, *args):
3154  """
3155  get_value(CenterOfMass self, FloatKey a0) -> IMP::Float
3156  get_value(CenterOfMass self, IntKey a0) -> IMP::Int
3157  get_value(CenterOfMass self, StringKey a0) -> IMP::String
3158  get_value(CenterOfMass self, ParticleIndexKey a0) -> Particle
3159  get_value(CenterOfMass self, ObjectKey a0) -> Object
3160  """
3161  return _IMP_atom.CenterOfMass_get_value(self, *args)
3162 
3163 
3164  def set_value(self, *args):
3165  """
3166  set_value(CenterOfMass self, FloatKey a0, IMP::Float a1)
3167  set_value(CenterOfMass self, IntKey a0, IMP::Int a1)
3168  set_value(CenterOfMass self, StringKey a0, IMP::String a1)
3169  set_value(CenterOfMass self, ParticleIndexKey a0, Particle a1)
3170  set_value(CenterOfMass self, ObjectKey a0, Object a1)
3171  """
3172  return _IMP_atom.CenterOfMass_set_value(self, *args)
3173 
3174 
3175  def remove_attribute(self, *args):
3176  """
3177  remove_attribute(CenterOfMass self, FloatKey a0)
3178  remove_attribute(CenterOfMass self, IntKey a0)
3179  remove_attribute(CenterOfMass self, StringKey a0)
3180  remove_attribute(CenterOfMass self, ParticleIndexKey a0)
3181  remove_attribute(CenterOfMass self, ObjectKey a0)
3182  """
3183  return _IMP_atom.CenterOfMass_remove_attribute(self, *args)
3184 
3185 
3186  def has_attribute(self, *args):
3187  """
3188  has_attribute(CenterOfMass self, FloatKey a0) -> bool
3189  has_attribute(CenterOfMass self, IntKey a0) -> bool
3190  has_attribute(CenterOfMass self, StringKey a0) -> bool
3191  has_attribute(CenterOfMass self, ParticleIndexKey a0) -> bool
3192  has_attribute(CenterOfMass self, ObjectKey a0) -> bool
3193  """
3194  return _IMP_atom.CenterOfMass_has_attribute(self, *args)
3195 
3196 
3197  def get_derivative(self, a0):
3198  """get_derivative(CenterOfMass self, FloatKey a0) -> double"""
3199  return _IMP_atom.CenterOfMass_get_derivative(self, a0)
3200 
3201 
3202  def get_name(self):
3203  """get_name(CenterOfMass self) -> std::string"""
3204  return _IMP_atom.CenterOfMass_get_name(self)
3205 
3206 
3207  def clear_caches(self):
3208  """clear_caches(CenterOfMass self)"""
3209  return _IMP_atom.CenterOfMass_clear_caches(self)
3210 
3211 
3212  def set_name(self, a0):
3213  """set_name(CenterOfMass self, std::string a0)"""
3214  return _IMP_atom.CenterOfMass_set_name(self, a0)
3215 
3216 
3217  def set_check_level(self, a0):
3218  """set_check_level(CenterOfMass self, IMP::CheckLevel a0)"""
3219  return _IMP_atom.CenterOfMass_set_check_level(self, a0)
3220 
3221 
3222  def add_to_derivative(self, a0, a1, a2):
3223  """add_to_derivative(CenterOfMass self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3224  return _IMP_atom.CenterOfMass_add_to_derivative(self, a0, a1, a2)
3225 
3226 
3227  def set_is_optimized(self, a0, a1):
3228  """set_is_optimized(CenterOfMass self, FloatKey a0, bool a1)"""
3229  return _IMP_atom.CenterOfMass_set_is_optimized(self, a0, a1)
3230 
3231 
3232  def get_is_optimized(self, a0):
3233  """get_is_optimized(CenterOfMass self, FloatKey a0) -> bool"""
3234  return _IMP_atom.CenterOfMass_get_is_optimized(self, a0)
3235 
3236 
3237  def get_check_level(self):
3238  """get_check_level(CenterOfMass self) -> IMP::CheckLevel"""
3239  return _IMP_atom.CenterOfMass_get_check_level(self)
3240 
3241 
3242  def __eq__(self, *args):
3243  """
3244  __eq__(CenterOfMass self, CenterOfMass o) -> bool
3245  __eq__(CenterOfMass self, Particle d) -> bool
3246  """
3247  return _IMP_atom.CenterOfMass___eq__(self, *args)
3248 
3249 
3250  def __ne__(self, *args):
3251  """
3252  __ne__(CenterOfMass self, CenterOfMass o) -> bool
3253  __ne__(CenterOfMass self, Particle d) -> bool
3254  """
3255  return _IMP_atom.CenterOfMass___ne__(self, *args)
3256 
3257 
3258  def __le__(self, *args):
3259  """
3260  __le__(CenterOfMass self, CenterOfMass o) -> bool
3261  __le__(CenterOfMass self, Particle d) -> bool
3262  """
3263  return _IMP_atom.CenterOfMass___le__(self, *args)
3264 
3265 
3266  def __lt__(self, *args):
3267  """
3268  __lt__(CenterOfMass self, CenterOfMass o) -> bool
3269  __lt__(CenterOfMass self, Particle d) -> bool
3270  """
3271  return _IMP_atom.CenterOfMass___lt__(self, *args)
3272 
3273 
3274  def __ge__(self, *args):
3275  """
3276  __ge__(CenterOfMass self, CenterOfMass o) -> bool
3277  __ge__(CenterOfMass self, Particle d) -> bool
3278  """
3279  return _IMP_atom.CenterOfMass___ge__(self, *args)
3280 
3281 
3282  def __gt__(self, *args):
3283  """
3284  __gt__(CenterOfMass self, CenterOfMass o) -> bool
3285  __gt__(CenterOfMass self, Particle d) -> bool
3286  """
3287  return _IMP_atom.CenterOfMass___gt__(self, *args)
3288 
3289 
3290  def __hash__(self):
3291  """__hash__(CenterOfMass self) -> std::size_t"""
3292  return _IMP_atom.CenterOfMass___hash__(self)
3293 
3294 
3295  def __str__(self):
3296  """__str__(CenterOfMass self) -> std::string"""
3297  return _IMP_atom.CenterOfMass___str__(self)
3298 
3299 
3300  def __repr__(self):
3301  """__repr__(CenterOfMass self) -> std::string"""
3302  return _IMP_atom.CenterOfMass___repr__(self)
3303 
3304  __swig_destroy__ = _IMP_atom.delete_CenterOfMass
3305  __del__ = lambda self: None
3306 CenterOfMass_swigregister = _IMP_atom.CenterOfMass_swigregister
3307 CenterOfMass_swigregister(CenterOfMass)
3308 
3309 def CenterOfMass_setup_particle(*args):
3310  """
3311  setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor members) -> CenterOfMass
3312  setup_particle(_ParticleAdaptor decorator, _ParticleIndexesAdaptor members) -> CenterOfMass
3313  setup_particle(Model m, ParticleIndex pi, Refiner refiner) -> CenterOfMass
3314  CenterOfMass_setup_particle(_ParticleAdaptor decorator, Refiner refiner) -> CenterOfMass
3315  """
3316  return _IMP_atom.CenterOfMass_setup_particle(*args)
3317 
3318 def CenterOfMass_get_is_setup(*args):
3319  """
3320  get_is_setup(_ParticleAdaptor p) -> bool
3321  CenterOfMass_get_is_setup(Model m, ParticleIndex pi) -> bool
3322  """
3323  return _IMP_atom.CenterOfMass_get_is_setup(*args)
3324 
3325 class CoverBond(IMP.SingletonModifier):
3326  """Proxy of C++ IMP::atom::CoverBond class."""
3327 
3328  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3329 
3330  def __init__(self):
3331  """__init__(IMP::atom::CoverBond self) -> CoverBond"""
3332  this = _IMP_atom.new_CoverBond()
3333  try:
3334  self.this.append(this)
3335  except __builtin__.Exception:
3336  self.this = this
3337 
3338  def do_get_inputs(self, m, pis):
3339  """do_get_inputs(CoverBond self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3340  return _IMP_atom.CoverBond_do_get_inputs(self, m, pis)
3341 
3342 
3343  def do_get_outputs(self, m, pis):
3344  """do_get_outputs(CoverBond self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3345  return _IMP_atom.CoverBond_do_get_outputs(self, m, pis)
3346 
3347 
3348  def get_version_info(self):
3349  """get_version_info(CoverBond self) -> VersionInfo"""
3350  return _IMP_atom.CoverBond_get_version_info(self)
3351 
3352 
3353  def __str__(self):
3354  """__str__(CoverBond self) -> std::string"""
3355  return _IMP_atom.CoverBond___str__(self)
3356 
3357 
3358  def __repr__(self):
3359  """__repr__(CoverBond self) -> std::string"""
3360  return _IMP_atom.CoverBond___repr__(self)
3361 
3362 
3363  @staticmethod
3364  def get_from(o):
3365  return _object_cast_to_CoverBond(o)
3366 
3367 CoverBond_swigregister = _IMP_atom.CoverBond_swigregister
3368 CoverBond_swigregister(CoverBond)
3369 
3370 class Simulator(IMP.Optimizer):
3371  """Proxy of C++ IMP::atom::Simulator class."""
3372 
3373  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3374 
3375  def __init__(self, *args):
3376  """
3377  __init__(IMP::atom::Simulator self, Model m, std::string name, double wave_factor=1.0) -> Simulator
3378  __init__(IMP::atom::Simulator self, Model m, std::string name) -> Simulator
3379  __init__(IMP::atom::Simulator self, Model m) -> Simulator
3380  """
3381  if self.__class__ == Simulator:
3382  _self = None
3383  else:
3384  _self = self
3385  this = _IMP_atom.new_Simulator(_self, *args)
3386  try:
3387  self.this.append(this)
3388  except __builtin__.Exception:
3389  self.this = this
3390 
3391  if self.__class__ != Simulator:
3392  _director_objects.register(self)
3393 
3394 
3395 
3396 
3397  def simulate(self, time_in_fs):
3398  """simulate(Simulator self, double time_in_fs) -> double"""
3399  return _IMP_atom.Simulator_simulate(self, time_in_fs)
3400 
3401 
3402  def simulate_wave(self, time_in_fs, max_time_step_factor=10.0, base=1.5):
3403  """
3404  simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0, double base=1.5) -> double
3405  simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0) -> double
3406  simulate_wave(Simulator self, double time_in_fs) -> double
3407  """
3408  return _IMP_atom.Simulator_simulate_wave(self, time_in_fs, max_time_step_factor, base)
3409 
3410 
3411  def get_temperature(self):
3412  """get_temperature(Simulator self) -> double"""
3413  return _IMP_atom.Simulator_get_temperature(self)
3414 
3415 
3416  def set_temperature(self, d):
3417  """set_temperature(Simulator self, double d)"""
3418  return _IMP_atom.Simulator_set_temperature(self, d)
3419 
3420 
3421  def set_maximum_time_step(self, ts):
3422  """set_maximum_time_step(Simulator self, double ts)"""
3423  return _IMP_atom.Simulator_set_maximum_time_step(self, ts)
3424 
3425 
3426  def get_maximum_time_step(self):
3427  """get_maximum_time_step(Simulator self) -> double"""
3428  return _IMP_atom.Simulator_get_maximum_time_step(self)
3429 
3430 
3431  def get_last_time_step(self):
3432  """get_last_time_step(Simulator self) -> double"""
3433  return _IMP_atom.Simulator_get_last_time_step(self)
3434 
3435 
3436  def set_time_step(self, ts):
3437  """set_time_step(Simulator self, double ts)"""
3438  return _IMP_atom.Simulator_set_time_step(self, ts)
3439 
3440 
3441  def get_kt(self):
3442  """get_kt(Simulator self) -> double"""
3443  return _IMP_atom.Simulator_get_kt(self)
3444 
3445 
3446  def get_current_time(self):
3447  """get_current_time(Simulator self) -> double"""
3448  return _IMP_atom.Simulator_get_current_time(self)
3449 
3450 
3451  def set_current_time(self, ct):
3452  """set_current_time(Simulator self, double ct)"""
3453  return _IMP_atom.Simulator_set_current_time(self, ct)
3454 
3455 
3456  def get_simulation_particles(self):
3457  """get_simulation_particles(Simulator self) -> IMP::ParticlesTemp"""
3458  return _IMP_atom.Simulator_get_simulation_particles(self)
3459 
3460 
3461  def get_simulation_particle_indexes(self):
3462  """get_simulation_particle_indexes(Simulator self) -> IMP::ParticleIndexes"""
3463  return _IMP_atom.Simulator_get_simulation_particle_indexes(self)
3464 
3465 
3466  def remove_particle(self, d):
3467  """remove_particle(Simulator self, Particle d)"""
3468  return _IMP_atom.Simulator_remove_particle(self, d)
3469 
3470 
3471  def remove_particles(self, d):
3472  """remove_particles(Simulator self, IMP::Particles const & d)"""
3473  return _IMP_atom.Simulator_remove_particles(self, d)
3474 
3475 
3476  def set_particles(self, ps):
3477  """set_particles(Simulator self, IMP::Particles const & ps)"""
3478  return _IMP_atom.Simulator_set_particles(self, ps)
3479 
3480 
3481  def set_particles_order(self, objs):
3482  """set_particles_order(Simulator self, IMP::Particles const & objs)"""
3483  return _IMP_atom.Simulator_set_particles_order(self, objs)
3484 
3485 
3486  def add_particle(self, obj):
3487  """add_particle(Simulator self, Particle obj) -> unsigned int"""
3488  return _IMP_atom.Simulator_add_particle(self, obj)
3489 
3490 
3491  def add_particles(self, objs):
3492  """add_particles(Simulator self, IMP::Particles const & objs)"""
3493  return _IMP_atom.Simulator_add_particles(self, objs)
3494 
3495 
3496  def clear_particles(self):
3497  """clear_particles(Simulator self)"""
3498  return _IMP_atom.Simulator_clear_particles(self)
3499 
3500 
3501  def get_number_of_particles(self):
3502  """get_number_of_particles(Simulator self) -> unsigned int"""
3503  return _IMP_atom.Simulator_get_number_of_particles(self)
3504 
3505 
3506  def get_has_particles(self):
3507  """get_has_particles(Simulator self) -> bool"""
3508  return _IMP_atom.Simulator_get_has_particles(self)
3509 
3510 
3511  def get_particle(self, i):
3512  """get_particle(Simulator self, unsigned int i) -> Particle"""
3513  return _IMP_atom.Simulator_get_particle(self, i)
3514 
3515 
3516  def get_particles(self):
3517  """get_particles(Simulator self) -> IMP::Particles"""
3518  return _IMP_atom.Simulator_get_particles(self)
3519 
3520 
3521  def reserve_particles(self, sz):
3522  """reserve_particles(Simulator self, unsigned int sz)"""
3523  return _IMP_atom.Simulator_reserve_particles(self, sz)
3524 
3525 
3526  def do_optimize(self, max_steps):
3527  """do_optimize(Simulator self, unsigned int max_steps) -> IMP::Float"""
3528  return _IMP_atom.Simulator_do_optimize(self, max_steps)
3529 
3530 
3531  def setup(self, arg0):
3532  """setup(Simulator self, IMP::ParticleIndexes const & arg0)"""
3533  return _IMP_atom.Simulator_setup(self, arg0)
3534 
3535 
3536  def do_step(self, sc, dt):
3537  """do_step(Simulator self, IMP::ParticleIndexes const & sc, double dt) -> double"""
3538  return _IMP_atom.Simulator_do_step(self, sc, dt)
3539 
3540 
3541  def get_is_simulation_particle(self, p):
3542  """get_is_simulation_particle(Simulator self, ParticleIndex p) -> bool"""
3543  return _IMP_atom.Simulator_get_is_simulation_particle(self, p)
3544 
3545 
3546  def do_simulate(self, time):
3547  """do_simulate(Simulator self, double time) -> double"""
3548  return _IMP_atom.Simulator_do_simulate(self, time)
3549 
3550 
3551  def do_simulate_wave(self, time_in_fs, max_time_step_factor=10.0, base=1.5):
3552  """
3553  do_simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0, double base=1.5) -> double
3554  do_simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0) -> double
3555  do_simulate_wave(Simulator self, double time_in_fs) -> double
3556  """
3557  return _IMP_atom.Simulator_do_simulate_wave(self, time_in_fs, max_time_step_factor, base)
3558 
3559 
3560  def __str__(self):
3561  """__str__(Simulator self) -> std::string"""
3562  return _IMP_atom.Simulator___str__(self)
3563 
3564 
3565  def __repr__(self):
3566  """__repr__(Simulator self) -> std::string"""
3567  return _IMP_atom.Simulator___repr__(self)
3568 
3569 
3570  @staticmethod
3571  def get_from(o):
3572  return _object_cast_to_Simulator(o)
3573 
3574 
3575  def get_type_name(self):
3576  return self.__class__.__name__
3577  def do_show(self, out):
3578  pass
3579  def get_version_info(self):
3580  if"IMP::atom" == "IMP":
3581  return VersionInfo(self.__module__,
3582  __import__(self.__module__).get_module_version())
3583  else:
3584  return IMP.VersionInfo(self.__module__,
3585  __import__(self.__module__).get_module_version())
3586  @staticmethod
3587  def get_from(o):
3588  return _object_cast_to_Simulator(o)
3589 
3590  __swig_destroy__ = _IMP_atom.delete_Simulator
3591  __del__ = lambda self: None
3592  def __disown__(self):
3593  self.this.disown()
3594  _IMP_atom.disown_Simulator(self)
3595  return weakref_proxy(self)
3596 
3597  def do_destroy(self):
3598  """do_destroy(Simulator self)"""
3599  return _IMP_atom.Simulator_do_destroy(self)
3600 
3601 
3602  def handle_set_has_required_score_states(self, arg0):
3603  """handle_set_has_required_score_states(Simulator self, bool arg0)"""
3604  return _IMP_atom.Simulator_handle_set_has_required_score_states(self, arg0)
3605 
3606 
3607  def do_get_inputs(self):
3608  """do_get_inputs(Simulator self) -> IMP::ModelObjectsTemp"""
3609  return _IMP_atom.Simulator_do_get_inputs(self)
3610 
3611 
3612  def do_get_outputs(self):
3613  """do_get_outputs(Simulator self) -> IMP::ModelObjectsTemp"""
3614  return _IMP_atom.Simulator_do_get_outputs(self)
3615 
3616 
3617  def do_get_interactions(self):
3618  """do_get_interactions(Simulator self) -> IMP::ModelObjectsTemps"""
3619  return _IMP_atom.Simulator_do_get_interactions(self)
3620 
3621 Simulator_swigregister = _IMP_atom.Simulator_swigregister
3622 Simulator_swigregister(Simulator)
3623 
3624 IMP_ATOM_DEFAULT_BD_RANDOM_POOL_SIZE = _IMP_atom.IMP_ATOM_DEFAULT_BD_RANDOM_POOL_SIZE
3625 class BrownianDynamics(Simulator):
3626  """Proxy of C++ IMP::atom::BrownianDynamics class."""
3627 
3628  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3629 
3630  def __init__(self, *args):
3631  """
3632  __init__(IMP::atom::BrownianDynamics self, Model m, std::string name, double wave_factor=1.0, unsigned int random_pool_size=10000) -> BrownianDynamics
3633  __init__(IMP::atom::BrownianDynamics self, Model m, std::string name, double wave_factor=1.0) -> BrownianDynamics
3634  __init__(IMP::atom::BrownianDynamics self, Model m, std::string name) -> BrownianDynamics
3635  __init__(IMP::atom::BrownianDynamics self, Model m) -> BrownianDynamics
3636  """
3637  this = _IMP_atom.new_BrownianDynamics(*args)
3638  try:
3639  self.this.append(this)
3640  except __builtin__.Exception:
3641  self.this = this
3642 
3643  def set_maximum_move(self, ms_in_A):
3644  """set_maximum_move(BrownianDynamics self, double ms_in_A)"""
3645  return _IMP_atom.BrownianDynamics_set_maximum_move(self, ms_in_A)
3646 
3647 
3648  def set_use_stochastic_runge_kutta(self, tf):
3649  """set_use_stochastic_runge_kutta(BrownianDynamics self, bool tf)"""
3650  return _IMP_atom.BrownianDynamics_set_use_stochastic_runge_kutta(self, tf)
3651 
3652 
3653  def get_version_info(self):
3654  """get_version_info(BrownianDynamics self) -> VersionInfo"""
3655  return _IMP_atom.BrownianDynamics_get_version_info(self)
3656 
3657 
3658  def __str__(self):
3659  """__str__(BrownianDynamics self) -> std::string"""
3660  return _IMP_atom.BrownianDynamics___str__(self)
3661 
3662 
3663  def __repr__(self):
3664  """__repr__(BrownianDynamics self) -> std::string"""
3665  return _IMP_atom.BrownianDynamics___repr__(self)
3666 
3667 
3668  @staticmethod
3669  def get_from(o):
3670  return _object_cast_to_BrownianDynamics(o)
3671 
3672 BrownianDynamics_swigregister = _IMP_atom.BrownianDynamics_swigregister
3673 BrownianDynamics_swigregister(BrownianDynamics)
3674 
3675 
3677  """get_maximum_time_step_estimate(BrownianDynamics bd) -> double"""
3678  return _IMP_atom.get_maximum_time_step_estimate(bd)
3679 
3680 def get_harmonic_sigma(D, f):
3681  """get_harmonic_sigma(double D, double f) -> double"""
3682  return _IMP_atom.get_harmonic_sigma(D, f)
3683 class BrownianDynamicsTAMD(BrownianDynamics):
3684  """Proxy of C++ IMP::atom::BrownianDynamicsTAMD class."""
3685 
3686  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3687 
3688  def __init__(self, *args):
3689  """
3690  __init__(IMP::atom::BrownianDynamicsTAMD self, Model m, std::string name, double wave_factor=1.0) -> BrownianDynamicsTAMD
3691  __init__(IMP::atom::BrownianDynamicsTAMD self, Model m, std::string name) -> BrownianDynamicsTAMD
3692  __init__(IMP::atom::BrownianDynamicsTAMD self, Model m) -> BrownianDynamicsTAMD
3693  """
3694  this = _IMP_atom.new_BrownianDynamicsTAMD(*args)
3695  try:
3696  self.this.append(this)
3697  except __builtin__.Exception:
3698  self.this = this
3699 
3700  def __str__(self):
3701  """__str__(BrownianDynamicsTAMD self) -> std::string"""
3702  return _IMP_atom.BrownianDynamicsTAMD___str__(self)
3703 
3704 
3705  def __repr__(self):
3706  """__repr__(BrownianDynamicsTAMD self) -> std::string"""
3707  return _IMP_atom.BrownianDynamicsTAMD___repr__(self)
3708 
3709 
3710  @staticmethod
3711  def get_from(o):
3712  return _object_cast_to_BrownianDynamicsTAMD(o)
3713 
3714  __swig_destroy__ = _IMP_atom.delete_BrownianDynamicsTAMD
3715  __del__ = lambda self: None
3716 BrownianDynamicsTAMD_swigregister = _IMP_atom.BrownianDynamicsTAMD_swigregister
3717 BrownianDynamicsTAMD_swigregister(BrownianDynamicsTAMD)
3718 
3719 class Diffusion(IMP.core.XYZ):
3720  """Proxy of C++ IMP::atom::Diffusion class."""
3721 
3722  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3723 
3724  def __init__(self, *args):
3725  """
3726  __init__(IMP::atom::Diffusion self) -> Diffusion
3727  __init__(IMP::atom::Diffusion self, Model m, ParticleIndex id) -> Diffusion
3728  __init__(IMP::atom::Diffusion self, _ParticleAdaptor d) -> Diffusion
3729  """
3730  this = _IMP_atom.new_Diffusion(*args)
3731  try:
3732  self.this.append(this)
3733  except __builtin__.Exception:
3734  self.this = this
3735 
3736  def show(self, *args):
3737  """
3738  show(Diffusion self, _ostream out)
3739  show(Diffusion self)
3740  """
3741  return _IMP_atom.Diffusion_show(self, *args)
3742 
3743 
3744  def setup_particle(*args):
3745  """
3746  setup_particle(Model m, ParticleIndex pi, IMP::Float D) -> Diffusion
3747  setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
3748  setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
3749  setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
3750  setup_particle(Model m, ParticleIndex pi) -> Diffusion
3751  setup_particle(_ParticleAdaptor decorator) -> Diffusion
3752  """
3753  return _IMP_atom.Diffusion_setup_particle(*args)
3754 
3755  setup_particle = staticmethod(setup_particle)
3756 
3757  def get_is_setup(*args):
3758  """
3759  get_is_setup(_ParticleAdaptor p) -> bool
3760  get_is_setup(Model m, ParticleIndex p) -> bool
3761  """
3762  return _IMP_atom.Diffusion_get_is_setup(*args)
3763 
3764  get_is_setup = staticmethod(get_is_setup)
3765 
3766  def set_diffusion_coefficient(self, d):
3767  """set_diffusion_coefficient(Diffusion self, double d)"""
3768  return _IMP_atom.Diffusion_set_diffusion_coefficient(self, d)
3769 
3770 
3771  def get_diffusion_coefficient(self):
3772  """get_diffusion_coefficient(Diffusion self) -> double"""
3773  return _IMP_atom.Diffusion_get_diffusion_coefficient(self)
3774 
3775 
3776  def get_diffusion_coefficient_key():
3777  """get_diffusion_coefficient_key() -> FloatKey"""
3778  return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
3779 
3780  get_diffusion_coefficient_key = staticmethod(get_diffusion_coefficient_key)
3781 
3782  def add_attribute(self, *args):
3783  """
3784  add_attribute(Diffusion self, FloatKey k, IMP::Float v, bool opt)
3785  add_attribute(Diffusion self, FloatKey a0, IMP::Float a1)
3786  add_attribute(Diffusion self, IntKey a0, IMP::Int a1)
3787  add_attribute(Diffusion self, StringKey a0, IMP::String a1)
3788  add_attribute(Diffusion self, ParticleIndexKey a0, Particle a1)
3789  add_attribute(Diffusion self, ObjectKey a0, Object a1)
3790  """
3791  return _IMP_atom.Diffusion_add_attribute(self, *args)
3792 
3793 
3794  def get_value(self, *args):
3795  """
3796  get_value(Diffusion self, FloatKey a0) -> IMP::Float
3797  get_value(Diffusion self, IntKey a0) -> IMP::Int
3798  get_value(Diffusion self, StringKey a0) -> IMP::String
3799  get_value(Diffusion self, ParticleIndexKey a0) -> Particle
3800  get_value(Diffusion self, ObjectKey a0) -> Object
3801  """
3802  return _IMP_atom.Diffusion_get_value(self, *args)
3803 
3804 
3805  def set_value(self, *args):
3806  """
3807  set_value(Diffusion self, FloatKey a0, IMP::Float a1)
3808  set_value(Diffusion self, IntKey a0, IMP::Int a1)
3809  set_value(Diffusion self, StringKey a0, IMP::String a1)
3810  set_value(Diffusion self, ParticleIndexKey a0, Particle a1)
3811  set_value(Diffusion self, ObjectKey a0, Object a1)
3812  """
3813  return _IMP_atom.Diffusion_set_value(self, *args)
3814 
3815 
3816  def remove_attribute(self, *args):
3817  """
3818  remove_attribute(Diffusion self, FloatKey a0)
3819  remove_attribute(Diffusion self, IntKey a0)
3820  remove_attribute(Diffusion self, StringKey a0)
3821  remove_attribute(Diffusion self, ParticleIndexKey a0)
3822  remove_attribute(Diffusion self, ObjectKey a0)
3823  """
3824  return _IMP_atom.Diffusion_remove_attribute(self, *args)
3825 
3826 
3827  def has_attribute(self, *args):
3828  """
3829  has_attribute(Diffusion self, FloatKey a0) -> bool
3830  has_attribute(Diffusion self, IntKey a0) -> bool
3831  has_attribute(Diffusion self, StringKey a0) -> bool
3832  has_attribute(Diffusion self, ParticleIndexKey a0) -> bool
3833  has_attribute(Diffusion self, ObjectKey a0) -> bool
3834  """
3835  return _IMP_atom.Diffusion_has_attribute(self, *args)
3836 
3837 
3838  def get_derivative(self, a0):
3839  """get_derivative(Diffusion self, FloatKey a0) -> double"""
3840  return _IMP_atom.Diffusion_get_derivative(self, a0)
3841 
3842 
3843  def get_name(self):
3844  """get_name(Diffusion self) -> std::string"""
3845  return _IMP_atom.Diffusion_get_name(self)
3846 
3847 
3848  def clear_caches(self):
3849  """clear_caches(Diffusion self)"""
3850  return _IMP_atom.Diffusion_clear_caches(self)
3851 
3852 
3853  def set_name(self, a0):
3854  """set_name(Diffusion self, std::string a0)"""
3855  return _IMP_atom.Diffusion_set_name(self, a0)
3856 
3857 
3858  def set_check_level(self, a0):
3859  """set_check_level(Diffusion self, IMP::CheckLevel a0)"""
3860  return _IMP_atom.Diffusion_set_check_level(self, a0)
3861 
3862 
3863  def add_to_derivative(self, a0, a1, a2):
3864  """add_to_derivative(Diffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3865  return _IMP_atom.Diffusion_add_to_derivative(self, a0, a1, a2)
3866 
3867 
3868  def set_is_optimized(self, a0, a1):
3869  """set_is_optimized(Diffusion self, FloatKey a0, bool a1)"""
3870  return _IMP_atom.Diffusion_set_is_optimized(self, a0, a1)
3871 
3872 
3873  def get_is_optimized(self, a0):
3874  """get_is_optimized(Diffusion self, FloatKey a0) -> bool"""
3875  return _IMP_atom.Diffusion_get_is_optimized(self, a0)
3876 
3877 
3878  def get_check_level(self):
3879  """get_check_level(Diffusion self) -> IMP::CheckLevel"""
3880  return _IMP_atom.Diffusion_get_check_level(self)
3881 
3882 
3883  def __eq__(self, *args):
3884  """
3885  __eq__(Diffusion self, Diffusion o) -> bool
3886  __eq__(Diffusion self, Particle d) -> bool
3887  """
3888  return _IMP_atom.Diffusion___eq__(self, *args)
3889 
3890 
3891  def __ne__(self, *args):
3892  """
3893  __ne__(Diffusion self, Diffusion o) -> bool
3894  __ne__(Diffusion self, Particle d) -> bool
3895  """
3896  return _IMP_atom.Diffusion___ne__(self, *args)
3897 
3898 
3899  def __le__(self, *args):
3900  """
3901  __le__(Diffusion self, Diffusion o) -> bool
3902  __le__(Diffusion self, Particle d) -> bool
3903  """
3904  return _IMP_atom.Diffusion___le__(self, *args)
3905 
3906 
3907  def __lt__(self, *args):
3908  """
3909  __lt__(Diffusion self, Diffusion o) -> bool
3910  __lt__(Diffusion self, Particle d) -> bool
3911  """
3912  return _IMP_atom.Diffusion___lt__(self, *args)
3913 
3914 
3915  def __ge__(self, *args):
3916  """
3917  __ge__(Diffusion self, Diffusion o) -> bool
3918  __ge__(Diffusion self, Particle d) -> bool
3919  """
3920  return _IMP_atom.Diffusion___ge__(self, *args)
3921 
3922 
3923  def __gt__(self, *args):
3924  """
3925  __gt__(Diffusion self, Diffusion o) -> bool
3926  __gt__(Diffusion self, Particle d) -> bool
3927  """
3928  return _IMP_atom.Diffusion___gt__(self, *args)
3929 
3930 
3931  def __hash__(self):
3932  """__hash__(Diffusion self) -> std::size_t"""
3933  return _IMP_atom.Diffusion___hash__(self)
3934 
3935 
3936  def __str__(self):
3937  """__str__(Diffusion self) -> std::string"""
3938  return _IMP_atom.Diffusion___str__(self)
3939 
3940 
3941  def __repr__(self):
3942  """__repr__(Diffusion self) -> std::string"""
3943  return _IMP_atom.Diffusion___repr__(self)
3944 
3945  __swig_destroy__ = _IMP_atom.delete_Diffusion
3946  __del__ = lambda self: None
3947 Diffusion_swigregister = _IMP_atom.Diffusion_swigregister
3948 Diffusion_swigregister(Diffusion)
3949 
3950 def Diffusion_setup_particle(*args):
3951  """
3952  setup_particle(Model m, ParticleIndex pi, IMP::Float D) -> Diffusion
3953  setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
3954  setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
3955  setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
3956  setup_particle(Model m, ParticleIndex pi) -> Diffusion
3957  Diffusion_setup_particle(_ParticleAdaptor decorator) -> Diffusion
3958  """
3959  return _IMP_atom.Diffusion_setup_particle(*args)
3960 
3961 def Diffusion_get_is_setup(*args):
3962  """
3963  get_is_setup(_ParticleAdaptor p) -> bool
3964  Diffusion_get_is_setup(Model m, ParticleIndex p) -> bool
3965  """
3966  return _IMP_atom.Diffusion_get_is_setup(*args)
3967 
3968 def Diffusion_get_diffusion_coefficient_key():
3969  """Diffusion_get_diffusion_coefficient_key() -> FloatKey"""
3970  return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
3971 
3972 
3973 def get_diffusion_coefficient_from_cm2_per_second(din):
3974  """get_diffusion_coefficient_from_cm2_per_second(double din) -> double"""
3975  return _IMP_atom.get_diffusion_coefficient_from_cm2_per_second(din)
3976 class RigidBodyDiffusion(Diffusion):
3977  """Proxy of C++ IMP::atom::RigidBodyDiffusion class."""
3978 
3979  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3980 
3981  def __init__(self, *args):
3982  """
3983  __init__(IMP::atom::RigidBodyDiffusion self) -> RigidBodyDiffusion
3984  __init__(IMP::atom::RigidBodyDiffusion self, Model m, ParticleIndex id) -> RigidBodyDiffusion
3985  __init__(IMP::atom::RigidBodyDiffusion self, _ParticleAdaptor d) -> RigidBodyDiffusion
3986  """
3987  this = _IMP_atom.new_RigidBodyDiffusion(*args)
3988  try:
3989  self.this.append(this)
3990  except __builtin__.Exception:
3991  self.this = this
3992 
3993  def show(self, *args):
3994  """
3995  show(RigidBodyDiffusion self, _ostream out)
3996  show(RigidBodyDiffusion self)
3997  """
3998  return _IMP_atom.RigidBodyDiffusion_show(self, *args)
3999 
4000 
4001  def setup_particle(*args):
4002  """
4003  setup_particle(Model m, ParticleIndex pi) -> RigidBodyDiffusion
4004  setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
4005  """
4006  return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
4007 
4008  setup_particle = staticmethod(setup_particle)
4009 
4011  """get_rotational_diffusion_coefficient(RigidBodyDiffusion self) -> double"""
4012  return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient(self)
4013 
4014 
4015  def set_rotational_diffusion_coefficient(self, d):
4016  """set_rotational_diffusion_coefficient(RigidBodyDiffusion self, double d)"""
4017  return _IMP_atom.RigidBodyDiffusion_set_rotational_diffusion_coefficient(self, d)
4018 
4019 
4020  def get_is_setup(*args):
4021  """
4022  get_is_setup(_ParticleAdaptor p) -> bool
4023  get_is_setup(Model m, ParticleIndex p) -> bool
4024  """
4025  return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
4026 
4027  get_is_setup = staticmethod(get_is_setup)
4028 
4029  def get_rotational_diffusion_coefficient_key():
4030  """get_rotational_diffusion_coefficient_key() -> FloatKey"""
4031  return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
4032 
4033  get_rotational_diffusion_coefficient_key = staticmethod(get_rotational_diffusion_coefficient_key)
4034 
4035  def add_attribute(self, *args):
4036  """
4037  add_attribute(RigidBodyDiffusion self, FloatKey k, IMP::Float v, bool opt)
4038  add_attribute(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
4039  add_attribute(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
4040  add_attribute(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
4041  add_attribute(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
4042  add_attribute(RigidBodyDiffusion self, ObjectKey a0, Object a1)
4043  """
4044  return _IMP_atom.RigidBodyDiffusion_add_attribute(self, *args)
4045 
4046 
4047  def get_value(self, *args):
4048  """
4049  get_value(RigidBodyDiffusion self, FloatKey a0) -> IMP::Float
4050  get_value(RigidBodyDiffusion self, IntKey a0) -> IMP::Int
4051  get_value(RigidBodyDiffusion self, StringKey a0) -> IMP::String
4052  get_value(RigidBodyDiffusion self, ParticleIndexKey a0) -> Particle
4053  get_value(RigidBodyDiffusion self, ObjectKey a0) -> Object
4054  """
4055  return _IMP_atom.RigidBodyDiffusion_get_value(self, *args)
4056 
4057 
4058  def set_value(self, *args):
4059  """
4060  set_value(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
4061  set_value(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
4062  set_value(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
4063  set_value(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
4064  set_value(RigidBodyDiffusion self, ObjectKey a0, Object a1)
4065  """
4066  return _IMP_atom.RigidBodyDiffusion_set_value(self, *args)
4067 
4068 
4069  def remove_attribute(self, *args):
4070  """
4071  remove_attribute(RigidBodyDiffusion self, FloatKey a0)
4072  remove_attribute(RigidBodyDiffusion self, IntKey a0)
4073  remove_attribute(RigidBodyDiffusion self, StringKey a0)
4074  remove_attribute(RigidBodyDiffusion self, ParticleIndexKey a0)
4075  remove_attribute(RigidBodyDiffusion self, ObjectKey a0)
4076  """
4077  return _IMP_atom.RigidBodyDiffusion_remove_attribute(self, *args)
4078 
4079 
4080  def has_attribute(self, *args):
4081  """
4082  has_attribute(RigidBodyDiffusion self, FloatKey a0) -> bool
4083  has_attribute(RigidBodyDiffusion self, IntKey a0) -> bool
4084  has_attribute(RigidBodyDiffusion self, StringKey a0) -> bool
4085  has_attribute(RigidBodyDiffusion self, ParticleIndexKey a0) -> bool
4086  has_attribute(RigidBodyDiffusion self, ObjectKey a0) -> bool
4087  """
4088  return _IMP_atom.RigidBodyDiffusion_has_attribute(self, *args)
4089 
4090 
4091  def get_derivative(self, a0):
4092  """get_derivative(RigidBodyDiffusion self, FloatKey a0) -> double"""
4093  return _IMP_atom.RigidBodyDiffusion_get_derivative(self, a0)
4094 
4095 
4096  def get_name(self):
4097  """get_name(RigidBodyDiffusion self) -> std::string"""
4098  return _IMP_atom.RigidBodyDiffusion_get_name(self)
4099 
4100 
4101  def clear_caches(self):
4102  """clear_caches(RigidBodyDiffusion self)"""
4103  return _IMP_atom.RigidBodyDiffusion_clear_caches(self)
4104 
4105 
4106  def set_name(self, a0):
4107  """set_name(RigidBodyDiffusion self, std::string a0)"""
4108  return _IMP_atom.RigidBodyDiffusion_set_name(self, a0)
4109 
4110 
4111  def set_check_level(self, a0):
4112  """set_check_level(RigidBodyDiffusion self, IMP::CheckLevel a0)"""
4113  return _IMP_atom.RigidBodyDiffusion_set_check_level(self, a0)
4114 
4115 
4116  def add_to_derivative(self, a0, a1, a2):
4117  """add_to_derivative(RigidBodyDiffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4118  return _IMP_atom.RigidBodyDiffusion_add_to_derivative(self, a0, a1, a2)
4119 
4120 
4121  def set_is_optimized(self, a0, a1):
4122  """set_is_optimized(RigidBodyDiffusion self, FloatKey a0, bool a1)"""
4123  return _IMP_atom.RigidBodyDiffusion_set_is_optimized(self, a0, a1)
4124 
4125 
4126  def get_is_optimized(self, a0):
4127  """get_is_optimized(RigidBodyDiffusion self, FloatKey a0) -> bool"""
4128  return _IMP_atom.RigidBodyDiffusion_get_is_optimized(self, a0)
4129 
4130 
4131  def get_check_level(self):
4132  """get_check_level(RigidBodyDiffusion self) -> IMP::CheckLevel"""
4133  return _IMP_atom.RigidBodyDiffusion_get_check_level(self)
4134 
4135 
4136  def __eq__(self, *args):
4137  """
4138  __eq__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4139  __eq__(RigidBodyDiffusion self, Particle d) -> bool
4140  """
4141  return _IMP_atom.RigidBodyDiffusion___eq__(self, *args)
4142 
4143 
4144  def __ne__(self, *args):
4145  """
4146  __ne__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4147  __ne__(RigidBodyDiffusion self, Particle d) -> bool
4148  """
4149  return _IMP_atom.RigidBodyDiffusion___ne__(self, *args)
4150 
4151 
4152  def __le__(self, *args):
4153  """
4154  __le__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4155  __le__(RigidBodyDiffusion self, Particle d) -> bool
4156  """
4157  return _IMP_atom.RigidBodyDiffusion___le__(self, *args)
4158 
4159 
4160  def __lt__(self, *args):
4161  """
4162  __lt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4163  __lt__(RigidBodyDiffusion self, Particle d) -> bool
4164  """
4165  return _IMP_atom.RigidBodyDiffusion___lt__(self, *args)
4166 
4167 
4168  def __ge__(self, *args):
4169  """
4170  __ge__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4171  __ge__(RigidBodyDiffusion self, Particle d) -> bool
4172  """
4173  return _IMP_atom.RigidBodyDiffusion___ge__(self, *args)
4174 
4175 
4176  def __gt__(self, *args):
4177  """
4178  __gt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4179  __gt__(RigidBodyDiffusion self, Particle d) -> bool
4180  """
4181  return _IMP_atom.RigidBodyDiffusion___gt__(self, *args)
4182 
4183 
4184  def __hash__(self):
4185  """__hash__(RigidBodyDiffusion self) -> std::size_t"""
4186  return _IMP_atom.RigidBodyDiffusion___hash__(self)
4187 
4188 
4189  def __str__(self):
4190  """__str__(RigidBodyDiffusion self) -> std::string"""
4191  return _IMP_atom.RigidBodyDiffusion___str__(self)
4192 
4193 
4194  def __repr__(self):
4195  """__repr__(RigidBodyDiffusion self) -> std::string"""
4196  return _IMP_atom.RigidBodyDiffusion___repr__(self)
4197 
4198  __swig_destroy__ = _IMP_atom.delete_RigidBodyDiffusion
4199  __del__ = lambda self: None
4200 RigidBodyDiffusion_swigregister = _IMP_atom.RigidBodyDiffusion_swigregister
4201 RigidBodyDiffusion_swigregister(RigidBodyDiffusion)
4202 
4203 def RigidBodyDiffusion_setup_particle(*args):
4204  """
4205  setup_particle(Model m, ParticleIndex pi) -> RigidBodyDiffusion
4206  RigidBodyDiffusion_setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
4207  """
4208  return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
4209 
4210 def RigidBodyDiffusion_get_is_setup(*args):
4211  """
4212  get_is_setup(_ParticleAdaptor p) -> bool
4213  RigidBodyDiffusion_get_is_setup(Model m, ParticleIndex p) -> bool
4214  """
4215  return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
4216 
4217 def RigidBodyDiffusion_get_rotational_diffusion_coefficient_key():
4218  """RigidBodyDiffusion_get_rotational_diffusion_coefficient_key() -> FloatKey"""
4219  return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
4220 
4221 class TAMDParticle(IMP.Decorator):
4222  """Proxy of C++ IMP::atom::TAMDParticle class."""
4223 
4224  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
4225 
4226  def __init__(self, *args):
4227  """
4228  __init__(IMP::atom::TAMDParticle self) -> TAMDParticle
4229  __init__(IMP::atom::TAMDParticle self, Model m, ParticleIndex id) -> TAMDParticle
4230  __init__(IMP::atom::TAMDParticle self, _ParticleAdaptor d) -> TAMDParticle
4231  """
4232  this = _IMP_atom.new_TAMDParticle(*args)
4233  try:
4234  self.this.append(this)
4235  except __builtin__.Exception:
4236  self.this = this
4237 
4238  def show(self, *args):
4239  """
4240  show(TAMDParticle self, _ostream out)
4241  show(TAMDParticle self)
4242  """
4243  return _IMP_atom.TAMDParticle_show(self, *args)
4244 
4245 
4246  def setup_particle(*args):
4247  """
4248  setup_particle(Model m, ParticleIndex pi, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4249  setup_particle(_ParticleAdaptor decorator, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4250  setup_particle(Model m, ParticleIndex pi, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4251  setup_particle(_ParticleAdaptor decorator, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4252  """
4253  return _IMP_atom.TAMDParticle_setup_particle(*args)
4254 
4255  setup_particle = staticmethod(setup_particle)
4256 
4257  def get_is_setup(*args):
4258  """
4259  get_is_setup(_ParticleAdaptor p) -> bool
4260  get_is_setup(Model m, ParticleIndex p) -> bool
4261  """
4262  return _IMP_atom.TAMDParticle_get_is_setup(*args)
4263 
4264  get_is_setup = staticmethod(get_is_setup)
4265 
4266  def get_reference_particle_index(self):
4267  """get_reference_particle_index(TAMDParticle self) -> ParticleIndex"""
4268  return _IMP_atom.TAMDParticle_get_reference_particle_index(self)
4269 
4270 
4271  def set_temperature_scale_factor(self, tsf):
4272  """set_temperature_scale_factor(TAMDParticle self, float tsf)"""
4273  return _IMP_atom.TAMDParticle_set_temperature_scale_factor(self, tsf)
4274 
4275 
4276  def get_temperature_scale_factor(self):
4277  """get_temperature_scale_factor(TAMDParticle self) -> double"""
4278  return _IMP_atom.TAMDParticle_get_temperature_scale_factor(self)
4279 
4280 
4281  def set_friction_scale_factor(self, tsf):
4282  """set_friction_scale_factor(TAMDParticle self, float tsf)"""
4283  return _IMP_atom.TAMDParticle_set_friction_scale_factor(self, tsf)
4284 
4285 
4286  def get_friction_scale_factor(self):
4287  """get_friction_scale_factor(TAMDParticle self) -> double"""
4288  return _IMP_atom.TAMDParticle_get_friction_scale_factor(self)
4289 
4290 
4291  def update_coordinates_from_ref(self):
4292  """update_coordinates_from_ref(TAMDParticle self)"""
4293  return _IMP_atom.TAMDParticle_update_coordinates_from_ref(self)
4294 
4295 
4296  def get_temperature_scale_factor_key():
4297  """get_temperature_scale_factor_key() -> FloatKey"""
4298  return _IMP_atom.TAMDParticle_get_temperature_scale_factor_key()
4299 
4300  get_temperature_scale_factor_key = staticmethod(get_temperature_scale_factor_key)
4301 
4302  def get_friction_scale_factor_key():
4303  """get_friction_scale_factor_key() -> FloatKey"""
4304  return _IMP_atom.TAMDParticle_get_friction_scale_factor_key()
4305 
4306  get_friction_scale_factor_key = staticmethod(get_friction_scale_factor_key)
4307 
4308  def get_reference_particle_index_key():
4309  """get_reference_particle_index_key() -> ParticleIndexKey"""
4310  return _IMP_atom.TAMDParticle_get_reference_particle_index_key()
4311 
4312  get_reference_particle_index_key = staticmethod(get_reference_particle_index_key)
4313 
4314  def add_attribute(self, *args):
4315  """
4316  add_attribute(TAMDParticle self, FloatKey k, IMP::Float v, bool opt)
4317  add_attribute(TAMDParticle self, FloatKey a0, IMP::Float a1)
4318  add_attribute(TAMDParticle self, IntKey a0, IMP::Int a1)
4319  add_attribute(TAMDParticle self, StringKey a0, IMP::String a1)
4320  add_attribute(TAMDParticle self, ParticleIndexKey a0, Particle a1)
4321  add_attribute(TAMDParticle self, ObjectKey a0, Object a1)
4322  """
4323  return _IMP_atom.TAMDParticle_add_attribute(self, *args)
4324 
4325 
4326  def get_value(self, *args):
4327  """
4328  get_value(TAMDParticle self, FloatKey a0) -> IMP::Float
4329  get_value(TAMDParticle self, IntKey a0) -> IMP::Int
4330  get_value(TAMDParticle self, StringKey a0) -> IMP::String
4331  get_value(TAMDParticle self, ParticleIndexKey a0) -> Particle
4332  get_value(TAMDParticle self, ObjectKey a0) -> Object
4333  """
4334  return _IMP_atom.TAMDParticle_get_value(self, *args)
4335 
4336 
4337  def set_value(self, *args):
4338  """
4339  set_value(TAMDParticle self, FloatKey a0, IMP::Float a1)
4340  set_value(TAMDParticle self, IntKey a0, IMP::Int a1)
4341  set_value(TAMDParticle self, StringKey a0, IMP::String a1)
4342  set_value(TAMDParticle self, ParticleIndexKey a0, Particle a1)
4343  set_value(TAMDParticle self, ObjectKey a0, Object a1)
4344  """
4345  return _IMP_atom.TAMDParticle_set_value(self, *args)
4346 
4347 
4348  def remove_attribute(self, *args):
4349  """
4350  remove_attribute(TAMDParticle self, FloatKey a0)
4351  remove_attribute(TAMDParticle self, IntKey a0)
4352  remove_attribute(TAMDParticle self, StringKey a0)
4353  remove_attribute(TAMDParticle self, ParticleIndexKey a0)
4354  remove_attribute(TAMDParticle self, ObjectKey a0)
4355  """
4356  return _IMP_atom.TAMDParticle_remove_attribute(self, *args)
4357 
4358 
4359  def has_attribute(self, *args):
4360  """
4361  has_attribute(TAMDParticle self, FloatKey a0) -> bool
4362  has_attribute(TAMDParticle self, IntKey a0) -> bool
4363  has_attribute(TAMDParticle self, StringKey a0) -> bool
4364  has_attribute(TAMDParticle self, ParticleIndexKey a0) -> bool
4365  has_attribute(TAMDParticle self, ObjectKey a0) -> bool
4366  """
4367  return _IMP_atom.TAMDParticle_has_attribute(self, *args)
4368 
4369 
4370  def get_derivative(self, a0):
4371  """get_derivative(TAMDParticle self, FloatKey a0) -> double"""
4372  return _IMP_atom.TAMDParticle_get_derivative(self, a0)
4373 
4374 
4375  def get_name(self):
4376  """get_name(TAMDParticle self) -> std::string"""
4377  return _IMP_atom.TAMDParticle_get_name(self)
4378 
4379 
4380  def clear_caches(self):
4381  """clear_caches(TAMDParticle self)"""
4382  return _IMP_atom.TAMDParticle_clear_caches(self)
4383 
4384 
4385  def set_name(self, a0):
4386  """set_name(TAMDParticle self, std::string a0)"""
4387  return _IMP_atom.TAMDParticle_set_name(self, a0)
4388 
4389 
4390  def set_check_level(self, a0):
4391  """set_check_level(TAMDParticle self, IMP::CheckLevel a0)"""
4392  return _IMP_atom.TAMDParticle_set_check_level(self, a0)
4393 
4394 
4395  def add_to_derivative(self, a0, a1, a2):
4396  """add_to_derivative(TAMDParticle self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4397  return _IMP_atom.TAMDParticle_add_to_derivative(self, a0, a1, a2)
4398 
4399 
4400  def set_is_optimized(self, a0, a1):
4401  """set_is_optimized(TAMDParticle self, FloatKey a0, bool a1)"""
4402  return _IMP_atom.TAMDParticle_set_is_optimized(self, a0, a1)
4403 
4404 
4405  def get_is_optimized(self, a0):
4406  """get_is_optimized(TAMDParticle self, FloatKey a0) -> bool"""
4407  return _IMP_atom.TAMDParticle_get_is_optimized(self, a0)
4408 
4409 
4410  def get_check_level(self):
4411  """get_check_level(TAMDParticle self) -> IMP::CheckLevel"""
4412  return _IMP_atom.TAMDParticle_get_check_level(self)
4413 
4414 
4415  def __eq__(self, *args):
4416  """
4417  __eq__(TAMDParticle self, TAMDParticle o) -> bool
4418  __eq__(TAMDParticle self, Particle d) -> bool
4419  """
4420  return _IMP_atom.TAMDParticle___eq__(self, *args)
4421 
4422 
4423  def __ne__(self, *args):
4424  """
4425  __ne__(TAMDParticle self, TAMDParticle o) -> bool
4426  __ne__(TAMDParticle self, Particle d) -> bool
4427  """
4428  return _IMP_atom.TAMDParticle___ne__(self, *args)
4429 
4430 
4431  def __le__(self, *args):
4432  """
4433  __le__(TAMDParticle self, TAMDParticle o) -> bool
4434  __le__(TAMDParticle self, Particle d) -> bool
4435  """
4436  return _IMP_atom.TAMDParticle___le__(self, *args)
4437 
4438 
4439  def __lt__(self, *args):
4440  """
4441  __lt__(TAMDParticle self, TAMDParticle o) -> bool
4442  __lt__(TAMDParticle self, Particle d) -> bool
4443  """
4444  return _IMP_atom.TAMDParticle___lt__(self, *args)
4445 
4446 
4447  def __ge__(self, *args):
4448  """
4449  __ge__(TAMDParticle self, TAMDParticle o) -> bool
4450  __ge__(TAMDParticle self, Particle d) -> bool
4451  """
4452  return _IMP_atom.TAMDParticle___ge__(self, *args)
4453 
4454 
4455  def __gt__(self, *args):
4456  """
4457  __gt__(TAMDParticle self, TAMDParticle o) -> bool
4458  __gt__(TAMDParticle self, Particle d) -> bool
4459  """
4460  return _IMP_atom.TAMDParticle___gt__(self, *args)
4461 
4462 
4463  def __hash__(self):
4464  """__hash__(TAMDParticle self) -> std::size_t"""
4465  return _IMP_atom.TAMDParticle___hash__(self)
4466 
4467 
4468  def __str__(self):
4469  """__str__(TAMDParticle self) -> std::string"""
4470  return _IMP_atom.TAMDParticle___str__(self)
4471 
4472 
4473  def __repr__(self):
4474  """__repr__(TAMDParticle self) -> std::string"""
4475  return _IMP_atom.TAMDParticle___repr__(self)
4476 
4477  __swig_destroy__ = _IMP_atom.delete_TAMDParticle
4478  __del__ = lambda self: None
4479 TAMDParticle_swigregister = _IMP_atom.TAMDParticle_swigregister
4480 TAMDParticle_swigregister(TAMDParticle)
4481 
4482 def TAMDParticle_setup_particle(*args):
4483  """
4484  setup_particle(Model m, ParticleIndex pi, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4485  setup_particle(_ParticleAdaptor decorator, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4486  setup_particle(Model m, ParticleIndex pi, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4487  TAMDParticle_setup_particle(_ParticleAdaptor decorator, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4488  """
4489  return _IMP_atom.TAMDParticle_setup_particle(*args)
4490 
4491 def TAMDParticle_get_is_setup(*args):
4492  """
4493  get_is_setup(_ParticleAdaptor p) -> bool
4494  TAMDParticle_get_is_setup(Model m, ParticleIndex p) -> bool
4495  """
4496  return _IMP_atom.TAMDParticle_get_is_setup(*args)
4497 
4498 def TAMDParticle_get_temperature_scale_factor_key():
4499  """TAMDParticle_get_temperature_scale_factor_key() -> FloatKey"""
4500  return _IMP_atom.TAMDParticle_get_temperature_scale_factor_key()
4501 
4502 def TAMDParticle_get_friction_scale_factor_key():
4503  """TAMDParticle_get_friction_scale_factor_key() -> FloatKey"""
4504  return _IMP_atom.TAMDParticle_get_friction_scale_factor_key()
4505 
4506 def TAMDParticle_get_reference_particle_index_key():
4507  """TAMDParticle_get_reference_particle_index_key() -> ParticleIndexKey"""
4508  return _IMP_atom.TAMDParticle_get_reference_particle_index_key()
4509 
4510 class Chain(Hierarchy):
4511  """Proxy of C++ IMP::atom::Chain class."""
4512 
4513  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
4514 
4515  def __init__(self, *args):
4516  """
4517  __init__(IMP::atom::Chain self) -> Chain
4518  __init__(IMP::atom::Chain self, Model m, ParticleIndex id) -> Chain
4519  __init__(IMP::atom::Chain self, _ParticleAdaptor d) -> Chain
4520  """
4521  this = _IMP_atom.new_Chain(*args)
4522  try:
4523  self.this.append(this)
4524  except __builtin__.Exception:
4525  self.this = this
4526 
4527  def show(self, *args):
4528  """
4529  show(Chain self, _ostream out)
4530  show(Chain self)
4531  """
4532  return _IMP_atom.Chain_show(self, *args)
4533 
4534 
4535  def setup_particle(*args):
4536  """
4537  setup_particle(Model m, ParticleIndex pi, std::string id) -> Chain
4538  setup_particle(_ParticleAdaptor decorator, std::string id) -> Chain
4539  setup_particle(Model m, ParticleIndex pi, char id) -> Chain
4540  setup_particle(_ParticleAdaptor decorator, char id) -> Chain
4541  setup_particle(Model m, ParticleIndex pi, Chain other) -> Chain
4542  setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
4543  """
4544  return _IMP_atom.Chain_setup_particle(*args)
4545 
4546  setup_particle = staticmethod(setup_particle)
4547 
4548  def get_is_setup(*args):
4549  """
4550  get_is_setup(_ParticleAdaptor p) -> bool
4551  get_is_setup(Model m, ParticleIndex pi) -> bool
4552  """
4553  return _IMP_atom.Chain_get_is_setup(*args)
4554 
4555  get_is_setup = staticmethod(get_is_setup)
4556 
4557  def get_id(self):
4558  """get_id(Chain self) -> std::string"""
4559  return _IMP_atom.Chain_get_id(self)
4560 
4561 
4562  def set_id(self, c):
4563  """set_id(Chain self, std::string c)"""
4564  return _IMP_atom.Chain_set_id(self, c)
4565 
4566 
4567  def get_sequence(self):
4568  """get_sequence(Chain self) -> std::string"""
4569  return _IMP_atom.Chain_get_sequence(self)
4570 
4571 
4572  def set_sequence(self, sequence):
4573  """set_sequence(Chain self, std::string sequence)"""
4574  return _IMP_atom.Chain_set_sequence(self, sequence)
4575 
4576 
4577  def get_chain_type(self):
4578  """get_chain_type(Chain self) -> ChainType"""
4579  return _IMP_atom.Chain_get_chain_type(self)
4580 
4581 
4582  def set_chain_type(self, t):
4583  """set_chain_type(Chain self, ChainType t)"""
4584  return _IMP_atom.Chain_set_chain_type(self, t)
4585 
4586 
4587  def get_id_key():
4588  """get_id_key() -> StringKey"""
4589  return _IMP_atom.Chain_get_id_key()
4590 
4591  get_id_key = staticmethod(get_id_key)
4592 
4593  def get_sequence_key():
4594  """get_sequence_key() -> StringKey"""
4595  return _IMP_atom.Chain_get_sequence_key()
4596 
4597  get_sequence_key = staticmethod(get_sequence_key)
4598 
4599  def get_chain_type_key():
4600  """get_chain_type_key() -> IntKey"""
4601  return _IMP_atom.Chain_get_chain_type_key()
4602 
4603  get_chain_type_key = staticmethod(get_chain_type_key)
4604 
4605  def add_attribute(self, *args):
4606  """
4607  add_attribute(Chain self, FloatKey k, IMP::Float v, bool opt)
4608  add_attribute(Chain self, FloatKey a0, IMP::Float a1)
4609  add_attribute(Chain self, IntKey a0, IMP::Int a1)
4610  add_attribute(Chain self, StringKey a0, IMP::String a1)
4611  add_attribute(Chain self, ParticleIndexKey a0, Particle a1)
4612  add_attribute(Chain self, ObjectKey a0, Object a1)
4613  """
4614  return _IMP_atom.Chain_add_attribute(self, *args)
4615 
4616 
4617  def get_value(self, *args):
4618  """
4619  get_value(Chain self, FloatKey a0) -> IMP::Float
4620  get_value(Chain self, IntKey a0) -> IMP::Int
4621  get_value(Chain self, StringKey a0) -> IMP::String
4622  get_value(Chain self, ParticleIndexKey a0) -> Particle
4623  get_value(Chain self, ObjectKey a0) -> Object
4624  """
4625  return _IMP_atom.Chain_get_value(self, *args)
4626 
4627 
4628  def set_value(self, *args):
4629  """
4630  set_value(Chain self, FloatKey a0, IMP::Float a1)
4631  set_value(Chain self, IntKey a0, IMP::Int a1)
4632  set_value(Chain self, StringKey a0, IMP::String a1)
4633  set_value(Chain self, ParticleIndexKey a0, Particle a1)
4634  set_value(Chain self, ObjectKey a0, Object a1)
4635  """
4636  return _IMP_atom.Chain_set_value(self, *args)
4637 
4638 
4639  def remove_attribute(self, *args):
4640  """
4641  remove_attribute(Chain self, FloatKey a0)
4642  remove_attribute(Chain self, IntKey a0)
4643  remove_attribute(Chain self, StringKey a0)
4644  remove_attribute(Chain self, ParticleIndexKey a0)
4645  remove_attribute(Chain self, ObjectKey a0)
4646  """
4647  return _IMP_atom.Chain_remove_attribute(self, *args)
4648 
4649 
4650  def has_attribute(self, *args):
4651  """
4652  has_attribute(Chain self, FloatKey a0) -> bool
4653  has_attribute(Chain self, IntKey a0) -> bool
4654  has_attribute(Chain self, StringKey a0) -> bool
4655  has_attribute(Chain self, ParticleIndexKey a0) -> bool
4656  has_attribute(Chain self, ObjectKey a0) -> bool
4657  """
4658  return _IMP_atom.Chain_has_attribute(self, *args)
4659 
4660 
4661  def get_derivative(self, a0):
4662  """get_derivative(Chain self, FloatKey a0) -> double"""
4663  return _IMP_atom.Chain_get_derivative(self, a0)
4664 
4665 
4666  def get_name(self):
4667  """get_name(Chain self) -> std::string"""
4668  return _IMP_atom.Chain_get_name(self)
4669 
4670 
4671  def clear_caches(self):
4672  """clear_caches(Chain self)"""
4673  return _IMP_atom.Chain_clear_caches(self)
4674 
4675 
4676  def set_name(self, a0):
4677  """set_name(Chain self, std::string a0)"""
4678  return _IMP_atom.Chain_set_name(self, a0)
4679 
4680 
4681  def set_check_level(self, a0):
4682  """set_check_level(Chain self, IMP::CheckLevel a0)"""
4683  return _IMP_atom.Chain_set_check_level(self, a0)
4684 
4685 
4686  def add_to_derivative(self, a0, a1, a2):
4687  """add_to_derivative(Chain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4688  return _IMP_atom.Chain_add_to_derivative(self, a0, a1, a2)
4689 
4690 
4691  def set_is_optimized(self, a0, a1):
4692  """set_is_optimized(Chain self, FloatKey a0, bool a1)"""
4693  return _IMP_atom.Chain_set_is_optimized(self, a0, a1)
4694 
4695 
4696  def get_is_optimized(self, a0):
4697  """get_is_optimized(Chain self, FloatKey a0) -> bool"""
4698  return _IMP_atom.Chain_get_is_optimized(self, a0)
4699 
4700 
4701  def get_check_level(self):
4702  """get_check_level(Chain self) -> IMP::CheckLevel"""
4703  return _IMP_atom.Chain_get_check_level(self)
4704 
4705 
4706  def __eq__(self, *args):
4707  """
4708  __eq__(Chain self, Chain o) -> bool
4709  __eq__(Chain self, Particle d) -> bool
4710  """
4711  return _IMP_atom.Chain___eq__(self, *args)
4712 
4713 
4714  def __ne__(self, *args):
4715  """
4716  __ne__(Chain self, Chain o) -> bool
4717  __ne__(Chain self, Particle d) -> bool
4718  """
4719  return _IMP_atom.Chain___ne__(self, *args)
4720 
4721 
4722  def __le__(self, *args):
4723  """
4724  __le__(Chain self, Chain o) -> bool
4725  __le__(Chain self, Particle d) -> bool
4726  """
4727  return _IMP_atom.Chain___le__(self, *args)
4728 
4729 
4730  def __lt__(self, *args):
4731  """
4732  __lt__(Chain self, Chain o) -> bool
4733  __lt__(Chain self, Particle d) -> bool
4734  """
4735  return _IMP_atom.Chain___lt__(self, *args)
4736 
4737 
4738  def __ge__(self, *args):
4739  """
4740  __ge__(Chain self, Chain o) -> bool
4741  __ge__(Chain self, Particle d) -> bool
4742  """
4743  return _IMP_atom.Chain___ge__(self, *args)
4744 
4745 
4746  def __gt__(self, *args):
4747  """
4748  __gt__(Chain self, Chain o) -> bool
4749  __gt__(Chain self, Particle d) -> bool
4750  """
4751  return _IMP_atom.Chain___gt__(self, *args)
4752 
4753 
4754  def __hash__(self):
4755  """__hash__(Chain self) -> std::size_t"""
4756  return _IMP_atom.Chain___hash__(self)
4757 
4758 
4759  def __str__(self):
4760  """__str__(Chain self) -> std::string"""
4761  return _IMP_atom.Chain___str__(self)
4762 
4763 
4764  def __repr__(self):
4765  """__repr__(Chain self) -> std::string"""
4766  return _IMP_atom.Chain___repr__(self)
4767 
4768  __swig_destroy__ = _IMP_atom.delete_Chain
4769  __del__ = lambda self: None
4770 Chain_swigregister = _IMP_atom.Chain_swigregister
4771 Chain_swigregister(Chain)
4772 cvar = _IMP_atom.cvar
4773 UnknownChainType = cvar.UnknownChainType
4774 DPolypeptide = cvar.DPolypeptide
4775 LPolypeptide = cvar.LPolypeptide
4776 Polydeoxyribonucleotide = cvar.Polydeoxyribonucleotide
4777 Polyribonucleotide = cvar.Polyribonucleotide
4778 DPolysaccharide = cvar.DPolysaccharide
4779 LPolysaccharide = cvar.LPolysaccharide
4780 Protein = cvar.Protein
4781 DNA = cvar.DNA
4782 RNA = cvar.RNA
4783 
4784 def Chain_setup_particle(*args):
4785  """
4786  setup_particle(Model m, ParticleIndex pi, std::string id) -> Chain
4787  setup_particle(_ParticleAdaptor decorator, std::string id) -> Chain
4788  setup_particle(Model m, ParticleIndex pi, char id) -> Chain
4789  setup_particle(_ParticleAdaptor decorator, char id) -> Chain
4790  setup_particle(Model m, ParticleIndex pi, Chain other) -> Chain
4791  Chain_setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
4792  """
4793  return _IMP_atom.Chain_setup_particle(*args)
4794 
4795 def Chain_get_is_setup(*args):
4796  """
4797  get_is_setup(_ParticleAdaptor p) -> bool
4798  Chain_get_is_setup(Model m, ParticleIndex pi) -> bool
4799  """
4800  return _IMP_atom.Chain_get_is_setup(*args)
4801 
4802 def Chain_get_id_key():
4803  """Chain_get_id_key() -> StringKey"""
4804  return _IMP_atom.Chain_get_id_key()
4805 
4806 def Chain_get_sequence_key():
4807  """Chain_get_sequence_key() -> StringKey"""
4808  return _IMP_atom.Chain_get_sequence_key()
4809 
4810 def Chain_get_chain_type_key():
4811  """Chain_get_chain_type_key() -> IntKey"""
4812  return _IMP_atom.Chain_get_chain_type_key()
4813 
4814 
4815 def get_chain(h):
4816  """get_chain(Hierarchy h) -> Chain"""
4817  return _IMP_atom.get_chain(h)
4818 
4819 def get_chain_id(h):
4820  """get_chain_id(Hierarchy h) -> std::string"""
4821  return _IMP_atom.get_chain_id(h)
4822 class Charged(IMP.core.XYZ):
4823  """Proxy of C++ IMP::atom::Charged class."""
4824 
4825  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
4826 
4827  def __init__(self, *args):
4828  """
4829  __init__(IMP::atom::Charged self) -> Charged
4830  __init__(IMP::atom::Charged self, Model m, ParticleIndex id) -> Charged
4831  __init__(IMP::atom::Charged self, _ParticleAdaptor d) -> Charged
4832  """
4833  this = _IMP_atom.new_Charged(*args)
4834  try:
4835  self.this.append(this)
4836  except __builtin__.Exception:
4837  self.this = this
4838 
4839  def show(self, *args):
4840  """
4841  show(Charged self, _ostream out)
4842  show(Charged self)
4843  """
4844  return _IMP_atom.Charged_show(self, *args)
4845 
4846 
4847  def setup_particle(*args):
4848  """
4849  setup_particle(Model m, ParticleIndex pi, IMP::Float charge) -> Charged
4850  setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
4851  setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
4852  setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
4853  """
4854  return _IMP_atom.Charged_setup_particle(*args)
4855 
4856  setup_particle = staticmethod(setup_particle)
4857 
4858  def get_charge(self):
4859  """get_charge(Charged self) -> IMP::Float"""
4860  return _IMP_atom.Charged_get_charge(self)
4861 
4862 
4863  def set_charge(self, t):
4864  """set_charge(Charged self, IMP::Float t)"""
4865  return _IMP_atom.Charged_set_charge(self, t)
4866 
4867 
4868  def get_is_setup(*args):
4869  """
4870  get_is_setup(_ParticleAdaptor p) -> bool
4871  get_is_setup(Model m, ParticleIndex pi) -> bool
4872  """
4873  return _IMP_atom.Charged_get_is_setup(*args)
4874 
4875  get_is_setup = staticmethod(get_is_setup)
4876 
4877  def get_charge_key():
4878  """get_charge_key() -> FloatKey"""
4879  return _IMP_atom.Charged_get_charge_key()
4880 
4881  get_charge_key = staticmethod(get_charge_key)
4882 
4883  def add_attribute(self, *args):
4884  """
4885  add_attribute(Charged self, FloatKey k, IMP::Float v, bool opt)
4886  add_attribute(Charged self, FloatKey a0, IMP::Float a1)
4887  add_attribute(Charged self, IntKey a0, IMP::Int a1)
4888  add_attribute(Charged self, StringKey a0, IMP::String a1)
4889  add_attribute(Charged self, ParticleIndexKey a0, Particle a1)
4890  add_attribute(Charged self, ObjectKey a0, Object a1)
4891  """
4892  return _IMP_atom.Charged_add_attribute(self, *args)
4893 
4894 
4895  def get_value(self, *args):
4896  """
4897  get_value(Charged self, FloatKey a0) -> IMP::Float
4898  get_value(Charged self, IntKey a0) -> IMP::Int
4899  get_value(Charged self, StringKey a0) -> IMP::String
4900  get_value(Charged self, ParticleIndexKey a0) -> Particle
4901  get_value(Charged self, ObjectKey a0) -> Object
4902  """
4903  return _IMP_atom.Charged_get_value(self, *args)
4904 
4905 
4906  def set_value(self, *args):
4907  """
4908  set_value(Charged self, FloatKey a0, IMP::Float a1)
4909  set_value(Charged self, IntKey a0, IMP::Int a1)
4910  set_value(Charged self, StringKey a0, IMP::String a1)
4911  set_value(Charged self, ParticleIndexKey a0, Particle a1)
4912  set_value(Charged self, ObjectKey a0, Object a1)
4913  """
4914  return _IMP_atom.Charged_set_value(self, *args)
4915 
4916 
4917  def remove_attribute(self, *args):
4918  """
4919  remove_attribute(Charged self, FloatKey a0)
4920  remove_attribute(Charged self, IntKey a0)
4921  remove_attribute(Charged self, StringKey a0)
4922  remove_attribute(Charged self, ParticleIndexKey a0)
4923  remove_attribute(Charged self, ObjectKey a0)
4924  """
4925  return _IMP_atom.Charged_remove_attribute(self, *args)
4926 
4927 
4928  def has_attribute(self, *args):
4929  """
4930  has_attribute(Charged self, FloatKey a0) -> bool
4931  has_attribute(Charged self, IntKey a0) -> bool
4932  has_attribute(Charged self, StringKey a0) -> bool
4933  has_attribute(Charged self, ParticleIndexKey a0) -> bool
4934  has_attribute(Charged self, ObjectKey a0) -> bool
4935  """
4936  return _IMP_atom.Charged_has_attribute(self, *args)
4937 
4938 
4939  def get_derivative(self, a0):
4940  """get_derivative(Charged self, FloatKey a0) -> double"""
4941  return _IMP_atom.Charged_get_derivative(self, a0)
4942 
4943 
4944  def get_name(self):
4945  """get_name(Charged self) -> std::string"""
4946  return _IMP_atom.Charged_get_name(self)
4947 
4948 
4949  def clear_caches(self):
4950  """clear_caches(Charged self)"""
4951  return _IMP_atom.Charged_clear_caches(self)
4952 
4953 
4954  def set_name(self, a0):
4955  """set_name(Charged self, std::string a0)"""
4956  return _IMP_atom.Charged_set_name(self, a0)
4957 
4958 
4959  def set_check_level(self, a0):
4960  """set_check_level(Charged self, IMP::CheckLevel a0)"""
4961  return _IMP_atom.Charged_set_check_level(self, a0)
4962 
4963 
4964  def add_to_derivative(self, a0, a1, a2):
4965  """add_to_derivative(Charged self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4966  return _IMP_atom.Charged_add_to_derivative(self, a0, a1, a2)
4967 
4968 
4969  def set_is_optimized(self, a0, a1):
4970  """set_is_optimized(Charged self, FloatKey a0, bool a1)"""
4971  return _IMP_atom.Charged_set_is_optimized(self, a0, a1)
4972 
4973 
4974  def get_is_optimized(self, a0):
4975  """get_is_optimized(Charged self, FloatKey a0) -> bool"""
4976  return _IMP_atom.Charged_get_is_optimized(self, a0)
4977 
4978 
4979  def get_check_level(self):
4980  """get_check_level(Charged self) -> IMP::CheckLevel"""
4981  return _IMP_atom.Charged_get_check_level(self)
4982 
4983 
4984  def __eq__(self, *args):
4985  """
4986  __eq__(Charged self, Charged o) -> bool
4987  __eq__(Charged self, Particle d) -> bool
4988  """
4989  return _IMP_atom.Charged___eq__(self, *args)
4990 
4991 
4992  def __ne__(self, *args):
4993  """
4994  __ne__(Charged self, Charged o) -> bool
4995  __ne__(Charged self, Particle d) -> bool
4996  """
4997  return _IMP_atom.Charged___ne__(self, *args)
4998 
4999 
5000  def __le__(self, *args):
5001  """
5002  __le__(Charged self, Charged o) -> bool
5003  __le__(Charged self, Particle d) -> bool
5004  """
5005  return _IMP_atom.Charged___le__(self, *args)
5006 
5007 
5008  def __lt__(self, *args):
5009  """
5010  __lt__(Charged self, Charged o) -> bool
5011  __lt__(Charged self, Particle d) -> bool
5012  """
5013  return _IMP_atom.Charged___lt__(self, *args)
5014 
5015 
5016  def __ge__(self, *args):
5017  """
5018  __ge__(Charged self, Charged o) -> bool
5019  __ge__(Charged self, Particle d) -> bool
5020  """
5021  return _IMP_atom.Charged___ge__(self, *args)
5022 
5023 
5024  def __gt__(self, *args):
5025  """
5026  __gt__(Charged self, Charged o) -> bool
5027  __gt__(Charged self, Particle d) -> bool
5028  """
5029  return _IMP_atom.Charged___gt__(self, *args)
5030 
5031 
5032  def __hash__(self):
5033  """__hash__(Charged self) -> std::size_t"""
5034  return _IMP_atom.Charged___hash__(self)
5035 
5036 
5037  def __str__(self):
5038  """__str__(Charged self) -> std::string"""
5039  return _IMP_atom.Charged___str__(self)
5040 
5041 
5042  def __repr__(self):
5043  """__repr__(Charged self) -> std::string"""
5044  return _IMP_atom.Charged___repr__(self)
5045 
5046  __swig_destroy__ = _IMP_atom.delete_Charged
5047  __del__ = lambda self: None
5048 Charged_swigregister = _IMP_atom.Charged_swigregister
5049 Charged_swigregister(Charged)
5050 
5051 def Charged_setup_particle(*args):
5052  """
5053  setup_particle(Model m, ParticleIndex pi, IMP::Float charge) -> Charged
5054  setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
5055  setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
5056  Charged_setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
5057  """
5058  return _IMP_atom.Charged_setup_particle(*args)
5059 
5060 def Charged_get_is_setup(*args):
5061  """
5062  get_is_setup(_ParticleAdaptor p) -> bool
5063  Charged_get_is_setup(Model m, ParticleIndex pi) -> bool
5064  """
5065  return _IMP_atom.Charged_get_is_setup(*args)
5066 
5067 def Charged_get_charge_key():
5068  """Charged_get_charge_key() -> FloatKey"""
5069  return _IMP_atom.Charged_get_charge_key()
5070 
5071 class CoulombPairScore(IMP.PairScore):
5072  """Proxy of C++ IMP::atom::CoulombPairScore class."""
5073 
5074  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
5075 
5076  def __init__(self, f):
5077  """__init__(IMP::atom::CoulombPairScore self, SmoothingFunction f) -> CoulombPairScore"""
5078  this = _IMP_atom.new_CoulombPairScore(f)
5079  try:
5080  self.this.append(this)
5081  except __builtin__.Exception:
5082  self.this = this
5083 
5084  def set_relative_dielectric(self, relative_dielectric):
5085  """set_relative_dielectric(CoulombPairScore self, double relative_dielectric)"""
5086  return _IMP_atom.CoulombPairScore_set_relative_dielectric(self, relative_dielectric)
5087 
5088 
5089  def get_relative_dielectric(self):
5090  """get_relative_dielectric(CoulombPairScore self) -> double"""
5091  return _IMP_atom.CoulombPairScore_get_relative_dielectric(self)
5092 
5093 
5094  def do_get_inputs(self, m, pis):
5095  """do_get_inputs(CoulombPairScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
5096  return _IMP_atom.CoulombPairScore_do_get_inputs(self, m, pis)
5097 
5098 
5099  def get_version_info(self):
5100  """get_version_info(CoulombPairScore self) -> VersionInfo"""
5101  return _IMP_atom.CoulombPairScore_get_version_info(self)
5102 
5103 
5104  def __str__(self):
5105  """__str__(CoulombPairScore self) -> std::string"""
5106  return _IMP_atom.CoulombPairScore___str__(self)
5107 
5108 
5109  def __repr__(self):
5110  """__repr__(CoulombPairScore self) -> std::string"""
5111  return _IMP_atom.CoulombPairScore___repr__(self)
5112 
5113 
5114  @staticmethod
5115  def get_from(o):
5116  return _object_cast_to_CoulombPairScore(o)
5117 
5118 CoulombPairScore_swigregister = _IMP_atom.CoulombPairScore_swigregister
5119 CoulombPairScore_swigregister(CoulombPairScore)
5120 
5121 class Domain(Hierarchy):
5122  """Proxy of C++ IMP::atom::Domain class."""
5123 
5124  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
5125 
5126  def set_index_range(self, ir):
5127  """set_index_range(Domain self, IMP::IntRange ir)"""
5128  return _IMP_atom.Domain_set_index_range(self, ir)
5129 
5130 
5131  def get_index_range(self):
5132  """get_index_range(Domain self) -> IMP::IntRange"""
5133  return _IMP_atom.Domain_get_index_range(self)
5134 
5135 
5136  def __init__(self, *args):
5137  """
5138  __init__(IMP::atom::Domain self) -> Domain
5139  __init__(IMP::atom::Domain self, Model m, ParticleIndex id) -> Domain
5140  __init__(IMP::atom::Domain self, _ParticleAdaptor d) -> Domain
5141  """
5142  this = _IMP_atom.new_Domain(*args)
5143  try:
5144  self.this.append(this)
5145  except __builtin__.Exception:
5146  self.this = this
5147 
5148  def get_is_setup(*args):
5149  """
5150  get_is_setup(Model m, ParticleIndex pi) -> bool
5151  get_is_setup(_ParticleAdaptor p) -> bool
5152  """
5153  return _IMP_atom.Domain_get_is_setup(*args)
5154 
5155  get_is_setup = staticmethod(get_is_setup)
5156 
5157  def show(self, *args):
5158  """
5159  show(Domain self, _ostream out)
5160  show(Domain self)
5161  """
5162  return _IMP_atom.Domain_show(self, *args)
5163 
5164 
5165  def setup_particle(*args):
5166  """
5167  setup_particle(Model m, ParticleIndex pi, Domain other) -> Domain
5168  setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
5169  setup_particle(Model m, ParticleIndex pi, IMP::IntRange residues) -> Domain
5170  setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
5171  """
5172  return _IMP_atom.Domain_setup_particle(*args)
5173 
5174  setup_particle = staticmethod(setup_particle)
5175 
5176  def add_attribute(self, *args):
5177  """
5178  add_attribute(Domain self, FloatKey k, IMP::Float v, bool opt)
5179  add_attribute(Domain self, FloatKey a0, IMP::Float a1)
5180  add_attribute(Domain self, IntKey a0, IMP::Int a1)
5181  add_attribute(Domain self, StringKey a0, IMP::String a1)
5182  add_attribute(Domain self, ParticleIndexKey a0, Particle a1)
5183  add_attribute(Domain self, ObjectKey a0, Object a1)
5184  """
5185  return _IMP_atom.Domain_add_attribute(self, *args)
5186 
5187 
5188  def get_value(self, *args):
5189  """
5190  get_value(Domain self, FloatKey a0) -> IMP::Float
5191  get_value(Domain self, IntKey a0) -> IMP::Int
5192  get_value(Domain self, StringKey a0) -> IMP::String
5193  get_value(Domain self, ParticleIndexKey a0) -> Particle
5194  get_value(Domain self, ObjectKey a0) -> Object
5195  """
5196  return _IMP_atom.Domain_get_value(self, *args)
5197 
5198 
5199  def set_value(self, *args):
5200  """
5201  set_value(Domain self, FloatKey a0, IMP::Float a1)
5202  set_value(Domain self, IntKey a0, IMP::Int a1)
5203  set_value(Domain self, StringKey a0, IMP::String a1)
5204  set_value(Domain self, ParticleIndexKey a0, Particle a1)
5205  set_value(Domain self, ObjectKey a0, Object a1)
5206  """
5207  return _IMP_atom.Domain_set_value(self, *args)
5208 
5209 
5210  def remove_attribute(self, *args):
5211  """
5212  remove_attribute(Domain self, FloatKey a0)
5213  remove_attribute(Domain self, IntKey a0)
5214  remove_attribute(Domain self, StringKey a0)
5215  remove_attribute(Domain self, ParticleIndexKey a0)
5216  remove_attribute(Domain self, ObjectKey a0)
5217  """
5218  return _IMP_atom.Domain_remove_attribute(self, *args)
5219 
5220 
5221  def has_attribute(self, *args):
5222  """
5223  has_attribute(Domain self, FloatKey a0) -> bool
5224  has_attribute(Domain self, IntKey a0) -> bool
5225  has_attribute(Domain self, StringKey a0) -> bool
5226  has_attribute(Domain self, ParticleIndexKey a0) -> bool
5227  has_attribute(Domain self, ObjectKey a0) -> bool
5228  """
5229  return _IMP_atom.Domain_has_attribute(self, *args)
5230 
5231 
5232  def get_derivative(self, a0):
5233  """get_derivative(Domain self, FloatKey a0) -> double"""
5234  return _IMP_atom.Domain_get_derivative(self, a0)
5235 
5236 
5237  def get_name(self):
5238  """get_name(Domain self) -> std::string"""
5239  return _IMP_atom.Domain_get_name(self)
5240 
5241 
5242  def clear_caches(self):
5243  """clear_caches(Domain self)"""
5244  return _IMP_atom.Domain_clear_caches(self)
5245 
5246 
5247  def set_name(self, a0):
5248  """set_name(Domain self, std::string a0)"""
5249  return _IMP_atom.Domain_set_name(self, a0)
5250 
5251 
5252  def set_check_level(self, a0):
5253  """set_check_level(Domain self, IMP::CheckLevel a0)"""
5254  return _IMP_atom.Domain_set_check_level(self, a0)
5255 
5256 
5257  def add_to_derivative(self, a0, a1, a2):
5258  """add_to_derivative(Domain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5259  return _IMP_atom.Domain_add_to_derivative(self, a0, a1, a2)
5260 
5261 
5262  def set_is_optimized(self, a0, a1):
5263  """set_is_optimized(Domain self, FloatKey a0, bool a1)"""
5264  return _IMP_atom.Domain_set_is_optimized(self, a0, a1)
5265 
5266 
5267  def get_is_optimized(self, a0):
5268  """get_is_optimized(Domain self, FloatKey a0) -> bool"""
5269  return _IMP_atom.Domain_get_is_optimized(self, a0)
5270 
5271 
5272  def get_check_level(self):
5273  """get_check_level(Domain self) -> IMP::CheckLevel"""
5274  return _IMP_atom.Domain_get_check_level(self)
5275 
5276 
5277  def __eq__(self, *args):
5278  """
5279  __eq__(Domain self, Domain o) -> bool
5280  __eq__(Domain self, Particle d) -> bool
5281  """
5282  return _IMP_atom.Domain___eq__(self, *args)
5283 
5284 
5285  def __ne__(self, *args):
5286  """
5287  __ne__(Domain self, Domain o) -> bool
5288  __ne__(Domain self, Particle d) -> bool
5289  """
5290  return _IMP_atom.Domain___ne__(self, *args)
5291 
5292 
5293  def __le__(self, *args):
5294  """
5295  __le__(Domain self, Domain o) -> bool
5296  __le__(Domain self, Particle d) -> bool
5297  """
5298  return _IMP_atom.Domain___le__(self, *args)
5299 
5300 
5301  def __lt__(self, *args):
5302  """
5303  __lt__(Domain self, Domain o) -> bool
5304  __lt__(Domain self, Particle d) -> bool
5305  """
5306  return _IMP_atom.Domain___lt__(self, *args)
5307 
5308 
5309  def __ge__(self, *args):
5310  """
5311  __ge__(Domain self, Domain o) -> bool
5312  __ge__(Domain self, Particle d) -> bool
5313  """
5314  return _IMP_atom.Domain___ge__(self, *args)
5315 
5316 
5317  def __gt__(self, *args):
5318  """
5319  __gt__(Domain self, Domain o) -> bool
5320  __gt__(Domain self, Particle d) -> bool
5321  """
5322  return _IMP_atom.Domain___gt__(self, *args)
5323 
5324 
5325  def __hash__(self):
5326  """__hash__(Domain self) -> std::size_t"""
5327  return _IMP_atom.Domain___hash__(self)
5328 
5329 
5330  def __str__(self):
5331  """__str__(Domain self) -> std::string"""
5332  return _IMP_atom.Domain___str__(self)
5333 
5334 
5335  def __repr__(self):
5336  """__repr__(Domain self) -> std::string"""
5337  return _IMP_atom.Domain___repr__(self)
5338 
5339  __swig_destroy__ = _IMP_atom.delete_Domain
5340  __del__ = lambda self: None
5341 Domain_swigregister = _IMP_atom.Domain_swigregister
5342 Domain_swigregister(Domain)
5343 
5344 def Domain_get_is_setup(*args):
5345  """
5346  get_is_setup(Model m, ParticleIndex pi) -> bool
5347  Domain_get_is_setup(_ParticleAdaptor p) -> bool
5348  """
5349  return _IMP_atom.Domain_get_is_setup(*args)
5350 
5351 def Domain_setup_particle(*args):
5352  """
5353  setup_particle(Model m, ParticleIndex pi, Domain other) -> Domain
5354  setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
5355  setup_particle(Model m, ParticleIndex pi, IMP::IntRange residues) -> Domain
5356  Domain_setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
5357  """
5358  return _IMP_atom.Domain_setup_particle(*args)
5359 
5360 class LennardJones(IMP.core.XYZR):
5361  """Proxy of C++ IMP::atom::LennardJones class."""
5362 
5363  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
5364 
5365  def __init__(self, *args):
5366  """
5367  __init__(IMP::atom::LennardJones self) -> LennardJones
5368  __init__(IMP::atom::LennardJones self, Model m, ParticleIndex id) -> LennardJones
5369  __init__(IMP::atom::LennardJones self, _ParticleAdaptor d) -> LennardJones
5370  """
5371  this = _IMP_atom.new_LennardJones(*args)
5372  try:
5373  self.this.append(this)
5374  except __builtin__.Exception:
5375  self.this = this
5376 
5377  def show(self, *args):
5378  """
5379  show(LennardJones self, _ostream out)
5380  show(LennardJones self)
5381  """
5382  return _IMP_atom.LennardJones_show(self, *args)
5383 
5384 
5385  def setup_particle(*args):
5386  """
5387  setup_particle(Model m, ParticleIndex pi) -> LennardJones
5388  setup_particle(_ParticleAdaptor decorator) -> LennardJones
5389  setup_particle(Model m, ParticleIndex pi, IMP::Float well_depth) -> LennardJones
5390  setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
5391  """
5392  return _IMP_atom.LennardJones_setup_particle(*args)
5393 
5394  setup_particle = staticmethod(setup_particle)
5395 
5396  def get_well_depth(self):
5397  """get_well_depth(LennardJones self) -> IMP::Float"""
5398  return _IMP_atom.LennardJones_get_well_depth(self)
5399 
5400 
5401  def set_well_depth(self, well_depth):
5402  """set_well_depth(LennardJones self, IMP::Float well_depth)"""
5403  return _IMP_atom.LennardJones_set_well_depth(self, well_depth)
5404 
5405 
5406  def get_is_setup(*args):
5407  """
5408  get_is_setup(_ParticleAdaptor p) -> bool
5409  get_is_setup(Model m, ParticleIndex pi) -> bool
5410  """
5411  return _IMP_atom.LennardJones_get_is_setup(*args)
5412 
5413  get_is_setup = staticmethod(get_is_setup)
5414 
5415  def get_well_depth_key():
5416  """get_well_depth_key() -> FloatKey"""
5417  return _IMP_atom.LennardJones_get_well_depth_key()
5418 
5419  get_well_depth_key = staticmethod(get_well_depth_key)
5420 
5421  def add_attribute(self, *args):
5422  """
5423  add_attribute(LennardJones self, FloatKey k, IMP::Float v, bool opt)
5424  add_attribute(LennardJones self, FloatKey a0, IMP::Float a1)
5425  add_attribute(LennardJones self, IntKey a0, IMP::Int a1)
5426  add_attribute(LennardJones self, StringKey a0, IMP::String a1)
5427  add_attribute(LennardJones self, ParticleIndexKey a0, Particle a1)
5428  add_attribute(LennardJones self, ObjectKey a0, Object a1)
5429  """
5430  return _IMP_atom.LennardJones_add_attribute(self, *args)
5431 
5432 
5433  def get_value(self, *args):
5434  """
5435  get_value(LennardJones self, FloatKey a0) -> IMP::Float
5436  get_value(LennardJones self, IntKey a0) -> IMP::Int
5437  get_value(LennardJones self, StringKey a0) -> IMP::String
5438  get_value(LennardJones self, ParticleIndexKey a0) -> Particle
5439  get_value(LennardJones self, ObjectKey a0) -> Object
5440  """
5441  return _IMP_atom.LennardJones_get_value(self, *args)
5442 
5443 
5444  def set_value(self, *args):
5445  """
5446  set_value(LennardJones self, FloatKey a0, IMP::Float a1)
5447  set_value(LennardJones self, IntKey a0, IMP::Int a1)
5448  set_value(LennardJones self, StringKey a0, IMP::String a1)
5449  set_value(LennardJones self, ParticleIndexKey a0, Particle a1)
5450  set_value(LennardJones self, ObjectKey a0, Object a1)
5451  """
5452  return _IMP_atom.LennardJones_set_value(self, *args)
5453 
5454 
5455  def remove_attribute(self, *args):
5456  """
5457  remove_attribute(LennardJones self, FloatKey a0)
5458  remove_attribute(LennardJones self, IntKey a0)
5459  remove_attribute(LennardJones self, StringKey a0)
5460  remove_attribute(LennardJones self, ParticleIndexKey a0)
5461  remove_attribute(LennardJones self, ObjectKey a0)
5462  """
5463  return _IMP_atom.LennardJones_remove_attribute(self, *args)
5464 
5465 
5466  def has_attribute(self, *args):
5467  """
5468  has_attribute(LennardJones self, FloatKey a0) -> bool
5469  has_attribute(LennardJones self, IntKey a0) -> bool
5470  has_attribute(LennardJones self, StringKey a0) -> bool
5471  has_attribute(LennardJones self, ParticleIndexKey a0) -> bool
5472  has_attribute(LennardJones self, ObjectKey a0) -> bool
5473  """
5474  return _IMP_atom.LennardJones_has_attribute(self, *args)
5475 
5476 
5477  def get_derivative(self, a0):
5478  """get_derivative(LennardJones self, FloatKey a0) -> double"""
5479  return _IMP_atom.LennardJones_get_derivative(self, a0)
5480 
5481 
5482  def get_name(self):
5483  """get_name(LennardJones self) -> std::string"""
5484  return _IMP_atom.LennardJones_get_name(self)
5485 
5486 
5487  def clear_caches(self):
5488  """clear_caches(LennardJones self)"""
5489  return _IMP_atom.LennardJones_clear_caches(self)
5490 
5491 
5492  def set_name(self, a0):
5493  """set_name(LennardJones self, std::string a0)"""
5494  return _IMP_atom.LennardJones_set_name(self, a0)
5495 
5496 
5497  def set_check_level(self, a0):
5498  """set_check_level(LennardJones self, IMP::CheckLevel a0)"""
5499  return _IMP_atom.LennardJones_set_check_level(self, a0)
5500 
5501 
5502  def add_to_derivative(self, a0, a1, a2):
5503  """add_to_derivative(LennardJones self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5504  return _IMP_atom.LennardJones_add_to_derivative(self, a0, a1, a2)
5505 
5506 
5507  def set_is_optimized(self, a0, a1):
5508  """set_is_optimized(LennardJones self, FloatKey a0, bool a1)"""
5509  return _IMP_atom.LennardJones_set_is_optimized(self, a0, a1)
5510 
5511 
5512  def get_is_optimized(self, a0):
5513  """get_is_optimized(LennardJones self, FloatKey a0) -> bool"""
5514  return _IMP_atom.LennardJones_get_is_optimized(self, a0)
5515 
5516 
5517  def get_check_level(self):
5518  """get_check_level(LennardJones self) -> IMP::CheckLevel"""
5519  return _IMP_atom.LennardJones_get_check_level(self)
5520 
5521 
5522  def __eq__(self, *args):
5523  """
5524  __eq__(LennardJones self, LennardJones o) -> bool
5525  __eq__(LennardJones self, Particle d) -> bool
5526  """
5527  return _IMP_atom.LennardJones___eq__(self, *args)
5528 
5529 
5530  def __ne__(self, *args):
5531  """
5532  __ne__(LennardJones self, LennardJones o) -> bool
5533  __ne__(LennardJones self, Particle d) -> bool
5534  """
5535  return _IMP_atom.LennardJones___ne__(self, *args)
5536 
5537 
5538  def __le__(self, *args):
5539  """
5540  __le__(LennardJones self, LennardJones o) -> bool
5541  __le__(LennardJones self, Particle d) -> bool
5542  """
5543  return _IMP_atom.LennardJones___le__(self, *args)
5544 
5545 
5546  def __lt__(self, *args):
5547  """
5548  __lt__(LennardJones self, LennardJones o) -> bool
5549  __lt__(LennardJones self, Particle d) -> bool
5550  """
5551  return _IMP_atom.LennardJones___lt__(self, *args)
5552 
5553 
5554  def __ge__(self, *args):
5555  """
5556  __ge__(LennardJones self, LennardJones o) -> bool
5557  __ge__(LennardJones self, Particle d) -> bool
5558  """
5559  return _IMP_atom.LennardJones___ge__(self, *args)
5560 
5561 
5562  def __gt__(self, *args):
5563  """
5564  __gt__(LennardJones self, LennardJones o) -> bool
5565  __gt__(LennardJones self, Particle d) -> bool
5566  """
5567  return _IMP_atom.LennardJones___gt__(self, *args)
5568 
5569 
5570  def __hash__(self):
5571  """__hash__(LennardJones self) -> std::size_t"""
5572  return _IMP_atom.LennardJones___hash__(self)
5573 
5574 
5575  def __str__(self):
5576  """__str__(LennardJones self) -> std::string"""
5577  return _IMP_atom.LennardJones___str__(self)
5578 
5579 
5580  def __repr__(self):
5581  """__repr__(LennardJones self) -> std::string"""
5582  return _IMP_atom.LennardJones___repr__(self)
5583 
5584  __swig_destroy__ = _IMP_atom.delete_LennardJones
5585  __del__ = lambda self: None
5586 LennardJones_swigregister = _IMP_atom.LennardJones_swigregister
5587 LennardJones_swigregister(LennardJones)
5588 
5589 def LennardJones_setup_particle(*args):
5590  """
5591  setup_particle(Model m, ParticleIndex pi) -> LennardJones
5592  setup_particle(_ParticleAdaptor decorator) -> LennardJones
5593  setup_particle(Model m, ParticleIndex pi, IMP::Float well_depth) -> LennardJones
5594  LennardJones_setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
5595  """
5596  return _IMP_atom.LennardJones_setup_particle(*args)
5597 
5598 def LennardJones_get_is_setup(*args):
5599  """
5600  get_is_setup(_ParticleAdaptor p) -> bool
5601  LennardJones_get_is_setup(Model m, ParticleIndex pi) -> bool
5602  """
5603  return _IMP_atom.LennardJones_get_is_setup(*args)
5604 
5605 def LennardJones_get_well_depth_key():
5606  """LennardJones_get_well_depth_key() -> FloatKey"""
5607  return _IMP_atom.LennardJones_get_well_depth_key()
5608 
5609 class LennardJonesPairScore(IMP.PairScore):
5610  """Proxy of C++ IMP::atom::LennardJonesPairScore class."""
5611 
5612  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
5613 
5614  def __init__(self, f):
5615  """__init__(IMP::atom::LennardJonesPairScore self, SmoothingFunction f) -> LennardJonesPairScore"""
5616  this = _IMP_atom.new_LennardJonesPairScore(f)
5617  try:
5618  self.this.append(this)
5619  except __builtin__.Exception:
5620  self.this = this
5621 
5622  def set_repulsive_weight(self, repulsive_weight):
5623  """set_repulsive_weight(LennardJonesPairScore self, double repulsive_weight)"""
5624  return _IMP_atom.LennardJonesPairScore_set_repulsive_weight(self, repulsive_weight)
5625 
5626 
5627  def get_repulsive_weight(self):
5628  """get_repulsive_weight(LennardJonesPairScore self) -> double"""
5629  return _IMP_atom.LennardJonesPairScore_get_repulsive_weight(self)
5630 
5631 
5632  def set_attractive_weight(self, attractive_weight):
5633  """set_attractive_weight(LennardJonesPairScore self, double attractive_weight)"""
5634  return _IMP_atom.LennardJonesPairScore_set_attractive_weight(self, attractive_weight)
5635 
5636 
5637  def get_attractive_weight(self):
5638  """get_attractive_weight(LennardJonesPairScore self) -> double"""
5639  return _IMP_atom.LennardJonesPairScore_get_attractive_weight(self)
5640 
5641 
5642  def do_get_inputs(self, m, pis):
5643  """do_get_inputs(LennardJonesPairScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
5644  return _IMP_atom.LennardJonesPairScore_do_get_inputs(self, m, pis)
5645 
5646 
5647  def get_version_info(self):
5648  """get_version_info(LennardJonesPairScore self) -> VersionInfo"""
5649  return _IMP_atom.LennardJonesPairScore_get_version_info(self)
5650 
5651 
5652  def __str__(self):
5653  """__str__(LennardJonesPairScore self) -> std::string"""
5654  return _IMP_atom.LennardJonesPairScore___str__(self)
5655 
5656 
5657  def __repr__(self):
5658  """__repr__(LennardJonesPairScore self) -> std::string"""
5659  return _IMP_atom.LennardJonesPairScore___repr__(self)
5660 
5661 
5662  @staticmethod
5663  def get_from(o):
5664  return _object_cast_to_LennardJonesPairScore(o)
5665 
5666 LennardJonesPairScore_swigregister = _IMP_atom.LennardJonesPairScore_swigregister
5667 LennardJonesPairScore_swigregister(LennardJonesPairScore)
5668 
5669 class LinearVelocity(IMP.Decorator):
5670  """Proxy of C++ IMP::atom::LinearVelocity class."""
5671 
5672  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
5673 
5674  def get_velocity_key(i):
5675  """get_velocity_key(unsigned int i) -> FloatKey"""
5676  return _IMP_atom.LinearVelocity_get_velocity_key(i)
5677 
5678  get_velocity_key = staticmethod(get_velocity_key)
5679 
5680  def __init__(self, *args):
5681  """
5682  __init__(IMP::atom::LinearVelocity self) -> LinearVelocity
5683  __init__(IMP::atom::LinearVelocity self, Model m, ParticleIndex id) -> LinearVelocity
5684  __init__(IMP::atom::LinearVelocity self, _ParticleAdaptor d) -> LinearVelocity
5685  """
5686  this = _IMP_atom.new_LinearVelocity(*args)
5687  try:
5688  self.this.append(this)
5689  except __builtin__.Exception:
5690  self.this = this
5691 
5692  def get_is_setup(*args):
5693  """
5694  get_is_setup(Model m, ParticleIndex pi) -> bool
5695  get_is_setup(_ParticleAdaptor p) -> bool
5696  """
5697  return _IMP_atom.LinearVelocity_get_is_setup(*args)
5698 
5699  get_is_setup = staticmethod(get_is_setup)
5700 
5701  def show(self, *args):
5702  """
5703  show(LinearVelocity self, _ostream out)
5704  show(LinearVelocity self)
5705  """
5706  return _IMP_atom.LinearVelocity_show(self, *args)
5707 
5708 
5709  def setup_particle(*args):
5710  """
5711  setup_particle(Model m, ParticleIndex pi) -> LinearVelocity
5712  setup_particle(_ParticleAdaptor decorator) -> LinearVelocity
5713  setup_particle(Model m, ParticleIndex pi, Vector3D v) -> LinearVelocity
5714  setup_particle(_ParticleAdaptor decorator, Vector3D v) -> LinearVelocity
5715  """
5716  return _IMP_atom.LinearVelocity_setup_particle(*args)
5717 
5718  setup_particle = staticmethod(setup_particle)
5719 
5720  def set_velocity(self, v):
5721  """set_velocity(LinearVelocity self, Vector3D v)"""
5722  return _IMP_atom.LinearVelocity_set_velocity(self, v)
5723 
5724 
5725  def get_velocity(self):
5726  """get_velocity(LinearVelocity self) -> Vector3D"""
5727  return _IMP_atom.LinearVelocity_get_velocity(self)
5728 
5729 
5730  def add_attribute(self, *args):
5731  """
5732  add_attribute(LinearVelocity self, FloatKey k, IMP::Float v, bool opt)
5733  add_attribute(LinearVelocity self, FloatKey a0, IMP::Float a1)
5734  add_attribute(LinearVelocity self, IntKey a0, IMP::Int a1)
5735  add_attribute(LinearVelocity self, StringKey a0, IMP::String a1)
5736  add_attribute(LinearVelocity self, ParticleIndexKey a0, Particle a1)
5737  add_attribute(LinearVelocity self, ObjectKey a0, Object a1)
5738  """
5739  return _IMP_atom.LinearVelocity_add_attribute(self, *args)
5740 
5741 
5742  def get_value(self, *args):
5743  """
5744  get_value(LinearVelocity self, FloatKey a0) -> IMP::Float
5745  get_value(LinearVelocity self, IntKey a0) -> IMP::Int
5746  get_value(LinearVelocity self, StringKey a0) -> IMP::String
5747  get_value(LinearVelocity self, ParticleIndexKey a0) -> Particle
5748  get_value(LinearVelocity self, ObjectKey a0) -> Object
5749  """
5750  return _IMP_atom.LinearVelocity_get_value(self, *args)
5751 
5752 
5753  def set_value(self, *args):
5754  """
5755  set_value(LinearVelocity self, FloatKey a0, IMP::Float a1)
5756  set_value(LinearVelocity self, IntKey a0, IMP::Int a1)
5757  set_value(LinearVelocity self, StringKey a0, IMP::String a1)
5758  set_value(LinearVelocity self, ParticleIndexKey a0, Particle a1)
5759  set_value(LinearVelocity self, ObjectKey a0, Object a1)
5760  """
5761  return _IMP_atom.LinearVelocity_set_value(self, *args)
5762 
5763 
5764  def remove_attribute(self, *args):
5765  """
5766  remove_attribute(LinearVelocity self, FloatKey a0)
5767  remove_attribute(LinearVelocity self, IntKey a0)
5768  remove_attribute(LinearVelocity self, StringKey a0)
5769  remove_attribute(LinearVelocity self, ParticleIndexKey a0)
5770  remove_attribute(LinearVelocity self, ObjectKey a0)
5771  """
5772  return _IMP_atom.LinearVelocity_remove_attribute(self, *args)
5773 
5774 
5775  def has_attribute(self, *args):
5776  """
5777  has_attribute(LinearVelocity self, FloatKey a0) -> bool
5778  has_attribute(LinearVelocity self, IntKey a0) -> bool
5779  has_attribute(LinearVelocity self, StringKey a0) -> bool
5780  has_attribute(LinearVelocity self, ParticleIndexKey a0) -> bool
5781  has_attribute(LinearVelocity self, ObjectKey a0) -> bool
5782  """
5783  return _IMP_atom.LinearVelocity_has_attribute(self, *args)
5784 
5785 
5786  def get_derivative(self, a0):
5787  """get_derivative(LinearVelocity self, FloatKey a0) -> double"""
5788  return _IMP_atom.LinearVelocity_get_derivative(self, a0)
5789 
5790 
5791  def get_name(self):
5792  """get_name(LinearVelocity self) -> std::string"""
5793  return _IMP_atom.LinearVelocity_get_name(self)
5794 
5795 
5796  def clear_caches(self):
5797  """clear_caches(LinearVelocity self)"""
5798  return _IMP_atom.LinearVelocity_clear_caches(self)
5799 
5800 
5801  def set_name(self, a0):
5802  """set_name(LinearVelocity self, std::string a0)"""
5803  return _IMP_atom.LinearVelocity_set_name(self, a0)
5804 
5805 
5806  def set_check_level(self, a0):
5807  """set_check_level(LinearVelocity self, IMP::CheckLevel a0)"""
5808  return _IMP_atom.LinearVelocity_set_check_level(self, a0)
5809 
5810 
5811  def add_to_derivative(self, a0, a1, a2):
5812  """add_to_derivative(LinearVelocity self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5813  return _IMP_atom.LinearVelocity_add_to_derivative(self, a0, a1, a2)
5814 
5815 
5816  def set_is_optimized(self, a0, a1):
5817  """set_is_optimized(LinearVelocity self, FloatKey a0, bool a1)"""
5818  return _IMP_atom.LinearVelocity_set_is_optimized(self, a0, a1)
5819 
5820 
5821  def get_is_optimized(self, a0):
5822  """get_is_optimized(LinearVelocity self, FloatKey a0) -> bool"""
5823  return _IMP_atom.LinearVelocity_get_is_optimized(self, a0)
5824 
5825 
5826  def get_check_level(self):
5827  """get_check_level(LinearVelocity self) -> IMP::CheckLevel"""
5828  return _IMP_atom.LinearVelocity_get_check_level(self)
5829 
5830 
5831  def __eq__(self, *args):
5832  """
5833  __eq__(LinearVelocity self, LinearVelocity o) -> bool
5834  __eq__(LinearVelocity self, Particle d) -> bool
5835  """
5836  return _IMP_atom.LinearVelocity___eq__(self, *args)
5837 
5838 
5839  def __ne__(self, *args):
5840  """
5841  __ne__(LinearVelocity self, LinearVelocity o) -> bool
5842  __ne__(LinearVelocity self, Particle d) -> bool
5843  """
5844  return _IMP_atom.LinearVelocity___ne__(self, *args)
5845 
5846 
5847  def __le__(self, *args):
5848  """
5849  __le__(LinearVelocity self, LinearVelocity o) -> bool
5850  __le__(LinearVelocity self, Particle d) -> bool
5851  """
5852  return _IMP_atom.LinearVelocity___le__(self, *args)
5853 
5854 
5855  def __lt__(self, *args):
5856  """
5857  __lt__(LinearVelocity self, LinearVelocity o) -> bool
5858  __lt__(LinearVelocity self, Particle d) -> bool
5859  """
5860  return _IMP_atom.LinearVelocity___lt__(self, *args)
5861 
5862 
5863  def __ge__(self, *args):
5864  """
5865  __ge__(LinearVelocity self, LinearVelocity o) -> bool
5866  __ge__(LinearVelocity self, Particle d) -> bool
5867  """
5868  return _IMP_atom.LinearVelocity___ge__(self, *args)
5869 
5870 
5871  def __gt__(self, *args):
5872  """
5873  __gt__(LinearVelocity self, LinearVelocity o) -> bool
5874  __gt__(LinearVelocity self, Particle d) -> bool
5875  """
5876  return _IMP_atom.LinearVelocity___gt__(self, *args)
5877 
5878 
5879  def __hash__(self):
5880  """__hash__(LinearVelocity self) -> std::size_t"""
5881  return _IMP_atom.LinearVelocity___hash__(self)
5882 
5883 
5884  def __str__(self):
5885  """__str__(LinearVelocity self) -> std::string"""
5886  return _IMP_atom.LinearVelocity___str__(self)
5887 
5888 
5889  def __repr__(self):
5890  """__repr__(LinearVelocity self) -> std::string"""
5891  return _IMP_atom.LinearVelocity___repr__(self)
5892 
5893  __swig_destroy__ = _IMP_atom.delete_LinearVelocity
5894  __del__ = lambda self: None
5895 LinearVelocity_swigregister = _IMP_atom.LinearVelocity_swigregister
5896 LinearVelocity_swigregister(LinearVelocity)
5897 
5898 def LinearVelocity_get_velocity_key(i):
5899  """LinearVelocity_get_velocity_key(unsigned int i) -> FloatKey"""
5900  return _IMP_atom.LinearVelocity_get_velocity_key(i)
5901 
5902 def LinearVelocity_get_is_setup(*args):
5903  """
5904  get_is_setup(Model m, ParticleIndex pi) -> bool
5905  LinearVelocity_get_is_setup(_ParticleAdaptor p) -> bool
5906  """
5907  return _IMP_atom.LinearVelocity_get_is_setup(*args)
5908 
5909 def LinearVelocity_setup_particle(*args):
5910  """
5911  setup_particle(Model m, ParticleIndex pi) -> LinearVelocity
5912  setup_particle(_ParticleAdaptor decorator) -> LinearVelocity
5913  setup_particle(Model m, ParticleIndex pi, Vector3D v) -> LinearVelocity
5914  LinearVelocity_setup_particle(_ParticleAdaptor decorator, Vector3D v) -> LinearVelocity
5915  """
5916  return _IMP_atom.LinearVelocity_setup_particle(*args)
5917 
5918 class AngularVelocity(IMP.Decorator):
5919  """Proxy of C++ IMP::atom::AngularVelocity class."""
5920 
5921  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
5922 
5923  def get_velocity_key(i):
5924  """get_velocity_key(unsigned int i) -> FloatKey"""
5925  return _IMP_atom.AngularVelocity_get_velocity_key(i)
5926 
5927  get_velocity_key = staticmethod(get_velocity_key)
5928 
5929  def __init__(self, *args):
5930  """
5931  __init__(IMP::atom::AngularVelocity self) -> AngularVelocity
5932  __init__(IMP::atom::AngularVelocity self, Model m, ParticleIndex id) -> AngularVelocity
5933  __init__(IMP::atom::AngularVelocity self, _ParticleAdaptor d) -> AngularVelocity
5934  """
5935  this = _IMP_atom.new_AngularVelocity(*args)
5936  try:
5937  self.this.append(this)
5938  except __builtin__.Exception:
5939  self.this = this
5940 
5941  def get_is_setup(*args):
5942  """
5943  get_is_setup(Model m, ParticleIndex pi) -> bool
5944  get_is_setup(_ParticleAdaptor p) -> bool
5945  """
5946  return _IMP_atom.AngularVelocity_get_is_setup(*args)
5947 
5948  get_is_setup = staticmethod(get_is_setup)
5949 
5950  def show(self, *args):
5951  """
5952  show(AngularVelocity self, _ostream out)
5953  show(AngularVelocity self)
5954  """
5955  return _IMP_atom.AngularVelocity_show(self, *args)
5956 
5957 
5958  def setup_particle(*args):
5959  """
5960  setup_particle(Model m, ParticleIndex pi) -> AngularVelocity
5961  setup_particle(_ParticleAdaptor decorator) -> AngularVelocity
5962  setup_particle(Model m, ParticleIndex pi, Vector4D v) -> AngularVelocity
5963  setup_particle(_ParticleAdaptor decorator, Vector4D v) -> AngularVelocity
5964  """
5965  return _IMP_atom.AngularVelocity_setup_particle(*args)
5966 
5967  setup_particle = staticmethod(setup_particle)
5968 
5969  def set_velocity(self, v):
5970  """set_velocity(AngularVelocity self, Vector4D v)"""
5971  return _IMP_atom.AngularVelocity_set_velocity(self, v)
5972 
5973 
5974  def get_velocity(self):
5975  """get_velocity(AngularVelocity self) -> Vector4D"""
5976  return _IMP_atom.AngularVelocity_get_velocity(self)
5977 
5978 
5979  def add_attribute(self, *args):
5980  """
5981  add_attribute(AngularVelocity self, FloatKey k, IMP::Float v, bool opt)
5982  add_attribute(AngularVelocity self, FloatKey a0, IMP::Float a1)
5983  add_attribute(AngularVelocity self, IntKey a0, IMP::Int a1)
5984  add_attribute(AngularVelocity self, StringKey a0, IMP::String a1)
5985  add_attribute(AngularVelocity self, ParticleIndexKey a0, Particle a1)
5986  add_attribute(AngularVelocity self, ObjectKey a0, Object a1)
5987  """
5988  return _IMP_atom.AngularVelocity_add_attribute(self, *args)
5989 
5990 
5991  def get_value(self, *args):
5992  """
5993  get_value(AngularVelocity self, FloatKey a0) -> IMP::Float
5994  get_value(AngularVelocity self, IntKey a0) -> IMP::Int
5995  get_value(AngularVelocity self, StringKey a0) -> IMP::String
5996  get_value(AngularVelocity self, ParticleIndexKey a0) -> Particle
5997  get_value(AngularVelocity self, ObjectKey a0) -> Object
5998  """
5999  return _IMP_atom.AngularVelocity_get_value(self, *args)
6000 
6001 
6002  def set_value(self, *args):
6003  """
6004  set_value(AngularVelocity self, FloatKey a0, IMP::Float a1)
6005  set_value(AngularVelocity self, IntKey a0, IMP::Int a1)
6006  set_value(AngularVelocity self, StringKey a0, IMP::String a1)
6007  set_value(AngularVelocity self, ParticleIndexKey a0, Particle a1)
6008  set_value(AngularVelocity self, ObjectKey a0, Object a1)
6009  """
6010  return _IMP_atom.AngularVelocity_set_value(self, *args)
6011 
6012 
6013  def remove_attribute(self, *args):
6014  """
6015  remove_attribute(AngularVelocity self, FloatKey a0)
6016  remove_attribute(AngularVelocity self, IntKey a0)
6017  remove_attribute(AngularVelocity self, StringKey a0)
6018  remove_attribute(AngularVelocity self, ParticleIndexKey a0)
6019  remove_attribute(AngularVelocity self, ObjectKey a0)
6020  """
6021  return _IMP_atom.AngularVelocity_remove_attribute(self, *args)
6022 
6023 
6024  def has_attribute(self, *args):
6025  """
6026  has_attribute(AngularVelocity self, FloatKey a0) -> bool
6027  has_attribute(AngularVelocity self, IntKey a0) -> bool
6028  has_attribute(AngularVelocity self, StringKey a0) -> bool
6029  has_attribute(AngularVelocity self, ParticleIndexKey a0) -> bool
6030  has_attribute(AngularVelocity self, ObjectKey a0) -> bool
6031  """
6032  return _IMP_atom.AngularVelocity_has_attribute(self, *args)
6033 
6034 
6035  def get_derivative(self, a0):
6036  """get_derivative(AngularVelocity self, FloatKey a0) -> double"""
6037  return _IMP_atom.AngularVelocity_get_derivative(self, a0)
6038 
6039 
6040  def get_name(self):
6041  """get_name(AngularVelocity self) -> std::string"""
6042  return _IMP_atom.AngularVelocity_get_name(self)
6043 
6044 
6045  def clear_caches(self):
6046  """clear_caches(AngularVelocity self)"""
6047  return _IMP_atom.AngularVelocity_clear_caches(self)
6048 
6049 
6050  def set_name(self, a0):
6051  """set_name(AngularVelocity self, std::string a0)"""
6052  return _IMP_atom.AngularVelocity_set_name(self, a0)
6053 
6054 
6055  def set_check_level(self, a0):
6056  """set_check_level(AngularVelocity self, IMP::CheckLevel a0)"""
6057  return _IMP_atom.AngularVelocity_set_check_level(self, a0)
6058 
6059 
6060  def add_to_derivative(self, a0, a1, a2):
6061  """add_to_derivative(AngularVelocity self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6062  return _IMP_atom.AngularVelocity_add_to_derivative(self, a0, a1, a2)
6063 
6064 
6065  def set_is_optimized(self, a0, a1):
6066  """set_is_optimized(AngularVelocity self, FloatKey a0, bool a1)"""
6067  return _IMP_atom.AngularVelocity_set_is_optimized(self, a0, a1)
6068 
6069 
6070  def get_is_optimized(self, a0):
6071  """get_is_optimized(AngularVelocity self, FloatKey a0) -> bool"""
6072  return _IMP_atom.AngularVelocity_get_is_optimized(self, a0)
6073 
6074 
6075  def get_check_level(self):
6076  """get_check_level(AngularVelocity self) -> IMP::CheckLevel"""
6077  return _IMP_atom.AngularVelocity_get_check_level(self)
6078 
6079 
6080  def __eq__(self, *args):
6081  """
6082  __eq__(AngularVelocity self, AngularVelocity o) -> bool
6083  __eq__(AngularVelocity self, Particle d) -> bool
6084  """
6085  return _IMP_atom.AngularVelocity___eq__(self, *args)
6086 
6087 
6088  def __ne__(self, *args):
6089  """
6090  __ne__(AngularVelocity self, AngularVelocity o) -> bool
6091  __ne__(AngularVelocity self, Particle d) -> bool
6092  """
6093  return _IMP_atom.AngularVelocity___ne__(self, *args)
6094 
6095 
6096  def __le__(self, *args):
6097  """
6098  __le__(AngularVelocity self, AngularVelocity o) -> bool
6099  __le__(AngularVelocity self, Particle d) -> bool
6100  """
6101  return _IMP_atom.AngularVelocity___le__(self, *args)
6102 
6103 
6104  def __lt__(self, *args):
6105  """
6106  __lt__(AngularVelocity self, AngularVelocity o) -> bool
6107  __lt__(AngularVelocity self, Particle d) -> bool
6108  """
6109  return _IMP_atom.AngularVelocity___lt__(self, *args)
6110 
6111 
6112  def __ge__(self, *args):
6113  """
6114  __ge__(AngularVelocity self, AngularVelocity o) -> bool
6115  __ge__(AngularVelocity self, Particle d) -> bool
6116  """
6117  return _IMP_atom.AngularVelocity___ge__(self, *args)
6118 
6119 
6120  def __gt__(self, *args):
6121  """
6122  __gt__(AngularVelocity self, AngularVelocity o) -> bool
6123  __gt__(AngularVelocity self, Particle d) -> bool
6124  """
6125  return _IMP_atom.AngularVelocity___gt__(self, *args)
6126 
6127 
6128  def __hash__(self):
6129  """__hash__(AngularVelocity self) -> std::size_t"""
6130  return _IMP_atom.AngularVelocity___hash__(self)
6131 
6132 
6133  def __str__(self):
6134  """__str__(AngularVelocity self) -> std::string"""
6135  return _IMP_atom.AngularVelocity___str__(self)
6136 
6137 
6138  def __repr__(self):
6139  """__repr__(AngularVelocity self) -> std::string"""
6140  return _IMP_atom.AngularVelocity___repr__(self)
6141 
6142  __swig_destroy__ = _IMP_atom.delete_AngularVelocity
6143  __del__ = lambda self: None
6144 AngularVelocity_swigregister = _IMP_atom.AngularVelocity_swigregister
6145 AngularVelocity_swigregister(AngularVelocity)
6146 
6147 def AngularVelocity_get_velocity_key(i):
6148  """AngularVelocity_get_velocity_key(unsigned int i) -> FloatKey"""
6149  return _IMP_atom.AngularVelocity_get_velocity_key(i)
6150 
6151 def AngularVelocity_get_is_setup(*args):
6152  """
6153  get_is_setup(Model m, ParticleIndex pi) -> bool
6154  AngularVelocity_get_is_setup(_ParticleAdaptor p) -> bool
6155  """
6156  return _IMP_atom.AngularVelocity_get_is_setup(*args)
6157 
6158 def AngularVelocity_setup_particle(*args):
6159  """
6160  setup_particle(Model m, ParticleIndex pi) -> AngularVelocity
6161  setup_particle(_ParticleAdaptor decorator) -> AngularVelocity
6162  setup_particle(Model m, ParticleIndex pi, Vector4D v) -> AngularVelocity
6163  AngularVelocity_setup_particle(_ParticleAdaptor decorator, Vector4D v) -> AngularVelocity
6164  """
6165  return _IMP_atom.AngularVelocity_setup_particle(*args)
6166 
6167 class MolecularDynamics(Simulator):
6168  """Proxy of C++ IMP::atom::MolecularDynamics class."""
6169 
6170  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
6171 
6172  def __init__(self, m):
6173  """__init__(IMP::atom::MolecularDynamics self, Model m) -> MolecularDynamics"""
6174  this = _IMP_atom.new_MolecularDynamics(m)
6175  try:
6176  self.this.append(this)
6177  except __builtin__.Exception:
6178  self.this = this
6179 
6180  def get_kinetic_energy(self):
6181  """get_kinetic_energy(MolecularDynamics self) -> IMP::Float"""
6182  return _IMP_atom.MolecularDynamics_get_kinetic_energy(self)
6183 
6184 
6185  def get_kinetic_temperature(self, ekinetic):
6186  """get_kinetic_temperature(MolecularDynamics self, IMP::Float ekinetic) -> IMP::Float"""
6187  return _IMP_atom.MolecularDynamics_get_kinetic_temperature(self, ekinetic)
6188 
6189 
6190  def set_velocity_cap(self, velocity_cap):
6191  """set_velocity_cap(MolecularDynamics self, IMP::Float velocity_cap)"""
6192  return _IMP_atom.MolecularDynamics_set_velocity_cap(self, velocity_cap)
6193 
6194 
6195  def assign_velocities(self, temperature):
6196  """assign_velocities(MolecularDynamics self, IMP::Float temperature)"""
6197  return _IMP_atom.MolecularDynamics_assign_velocities(self, temperature)
6198 
6199 
6200  def setup(self, ps):
6201  """setup(MolecularDynamics self, IMP::ParticleIndexes const & ps)"""
6202  return _IMP_atom.MolecularDynamics_setup(self, ps)
6203 
6204 
6205  def do_step(self, sc, dt):
6206  """do_step(MolecularDynamics self, IMP::ParticleIndexes const & sc, double dt) -> double"""
6207  return _IMP_atom.MolecularDynamics_do_step(self, sc, dt)
6208 
6209 
6210  def get_is_simulation_particle(self, p):
6211  """get_is_simulation_particle(MolecularDynamics self, ParticleIndex p) -> bool"""
6212  return _IMP_atom.MolecularDynamics_get_is_simulation_particle(self, p)
6213 
6214 
6215  def get_version_info(self):
6216  """get_version_info(MolecularDynamics self) -> VersionInfo"""
6217  return _IMP_atom.MolecularDynamics_get_version_info(self)
6218 
6219 
6220  def __str__(self):
6221  """__str__(MolecularDynamics self) -> std::string"""
6222  return _IMP_atom.MolecularDynamics___str__(self)
6223 
6224 
6225  def __repr__(self):
6226  """__repr__(MolecularDynamics self) -> std::string"""
6227  return _IMP_atom.MolecularDynamics___repr__(self)
6228 
6229 
6230  @staticmethod
6231  def get_from(o):
6232  return _object_cast_to_MolecularDynamics(o)
6233 
6234 MolecularDynamics_swigregister = _IMP_atom.MolecularDynamics_swigregister
6235 MolecularDynamics_swigregister(MolecularDynamics)
6236 
6237 class VelocityScalingOptimizerState(IMP.OptimizerState):
6238  """Proxy of C++ IMP::atom::VelocityScalingOptimizerState class."""
6239 
6240  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
6241 
6242  def __init__(self, m, pis, temperature):
6243  """__init__(IMP::atom::VelocityScalingOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature) -> VelocityScalingOptimizerState"""
6244  this = _IMP_atom.new_VelocityScalingOptimizerState(m, pis, temperature)
6245  try:
6246  self.this.append(this)
6247  except __builtin__.Exception:
6248  self.this = this
6249 
6250  def set_particles(self, pis):
6251  """set_particles(VelocityScalingOptimizerState self, IMP::Particles const & pis)"""
6252  return _IMP_atom.VelocityScalingOptimizerState_set_particles(self, pis)
6253 
6254 
6255  def set_temperature(self, temperature):
6256  """set_temperature(VelocityScalingOptimizerState self, IMP::Float temperature)"""
6257  return _IMP_atom.VelocityScalingOptimizerState_set_temperature(self, temperature)
6258 
6259 
6260  def rescale_velocities(self):
6261  """rescale_velocities(VelocityScalingOptimizerState self)"""
6262  return _IMP_atom.VelocityScalingOptimizerState_rescale_velocities(self)
6263 
6264 
6265  def get_version_info(self):
6266  """get_version_info(VelocityScalingOptimizerState self) -> VersionInfo"""
6267  return _IMP_atom.VelocityScalingOptimizerState_get_version_info(self)
6268 
6269 
6270  def __str__(self):
6271  """__str__(VelocityScalingOptimizerState self) -> std::string"""
6272  return _IMP_atom.VelocityScalingOptimizerState___str__(self)
6273 
6274 
6275  def __repr__(self):
6276  """__repr__(VelocityScalingOptimizerState self) -> std::string"""
6277  return _IMP_atom.VelocityScalingOptimizerState___repr__(self)
6278 
6279 
6280  @staticmethod
6281  def get_from(o):
6282  return _object_cast_to_VelocityScalingOptimizerState(o)
6283 
6284 VelocityScalingOptimizerState_swigregister = _IMP_atom.VelocityScalingOptimizerState_swigregister
6285 VelocityScalingOptimizerState_swigregister(VelocityScalingOptimizerState)
6286 
6287 class Fragment(Hierarchy):
6288  """Proxy of C++ IMP::atom::Fragment class."""
6289 
6290  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
6291 
6292  def set_residue_indexes(self, o):
6293  """set_residue_indexes(Fragment self, IMP::Ints o)"""
6294  return _IMP_atom.Fragment_set_residue_indexes(self, o)
6295 
6296 
6297  def get_residue_indexes(self):
6298  """get_residue_indexes(Fragment self) -> IMP::Ints"""
6299  return _IMP_atom.Fragment_get_residue_indexes(self)
6300 
6301 
6302  def get_contains_residue(self, rindex):
6303  """get_contains_residue(Fragment self, int rindex) -> bool"""
6304  return _IMP_atom.Fragment_get_contains_residue(self, rindex)
6305 
6306 
6307  def __init__(self, *args):
6308  """
6309  __init__(IMP::atom::Fragment self) -> Fragment
6310  __init__(IMP::atom::Fragment self, Model m, ParticleIndex id) -> Fragment
6311  __init__(IMP::atom::Fragment self, _ParticleAdaptor d) -> Fragment
6312  """
6313  this = _IMP_atom.new_Fragment(*args)
6314  try:
6315  self.this.append(this)
6316  except __builtin__.Exception:
6317  self.this = this
6318 
6319  def get_is_setup(*args):
6320  """
6321  get_is_setup(Model m, ParticleIndex pi) -> bool
6322  get_is_setup(_ParticleAdaptor p) -> bool
6323  """
6324  return _IMP_atom.Fragment_get_is_setup(*args)
6325 
6326  get_is_setup = staticmethod(get_is_setup)
6327 
6328  def show(self, *args):
6329  """
6330  show(Fragment self, _ostream out)
6331  show(Fragment self)
6332  """
6333  return _IMP_atom.Fragment_show(self, *args)
6334 
6335 
6336  def setup_particle(*args):
6337  """
6338  setup_particle(Model m, ParticleIndex pi) -> Fragment
6339  setup_particle(_ParticleAdaptor decorator) -> Fragment
6340  setup_particle(Model m, ParticleIndex pi, Fragment other) -> Fragment
6341  setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
6342  setup_particle(Model m, ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
6343  setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
6344  """
6345  return _IMP_atom.Fragment_setup_particle(*args)
6346 
6347  setup_particle = staticmethod(setup_particle)
6348 
6349  def add_attribute(self, *args):
6350  """
6351  add_attribute(Fragment self, FloatKey k, IMP::Float v, bool opt)
6352  add_attribute(Fragment self, FloatKey a0, IMP::Float a1)
6353  add_attribute(Fragment self, IntKey a0, IMP::Int a1)
6354  add_attribute(Fragment self, StringKey a0, IMP::String a1)
6355  add_attribute(Fragment self, ParticleIndexKey a0, Particle a1)
6356  add_attribute(Fragment self, ObjectKey a0, Object a1)
6357  """
6358  return _IMP_atom.Fragment_add_attribute(self, *args)
6359 
6360 
6361  def get_value(self, *args):
6362  """
6363  get_value(Fragment self, FloatKey a0) -> IMP::Float
6364  get_value(Fragment self, IntKey a0) -> IMP::Int
6365  get_value(Fragment self, StringKey a0) -> IMP::String
6366  get_value(Fragment self, ParticleIndexKey a0) -> Particle
6367  get_value(Fragment self, ObjectKey a0) -> Object
6368  """
6369  return _IMP_atom.Fragment_get_value(self, *args)
6370 
6371 
6372  def set_value(self, *args):
6373  """
6374  set_value(Fragment self, FloatKey a0, IMP::Float a1)
6375  set_value(Fragment self, IntKey a0, IMP::Int a1)
6376  set_value(Fragment self, StringKey a0, IMP::String a1)
6377  set_value(Fragment self, ParticleIndexKey a0, Particle a1)
6378  set_value(Fragment self, ObjectKey a0, Object a1)
6379  """
6380  return _IMP_atom.Fragment_set_value(self, *args)
6381 
6382 
6383  def remove_attribute(self, *args):
6384  """
6385  remove_attribute(Fragment self, FloatKey a0)
6386  remove_attribute(Fragment self, IntKey a0)
6387  remove_attribute(Fragment self, StringKey a0)
6388  remove_attribute(Fragment self, ParticleIndexKey a0)
6389  remove_attribute(Fragment self, ObjectKey a0)
6390  """
6391  return _IMP_atom.Fragment_remove_attribute(self, *args)
6392 
6393 
6394  def has_attribute(self, *args):
6395  """
6396  has_attribute(Fragment self, FloatKey a0) -> bool
6397  has_attribute(Fragment self, IntKey a0) -> bool
6398  has_attribute(Fragment self, StringKey a0) -> bool
6399  has_attribute(Fragment self, ParticleIndexKey a0) -> bool
6400  has_attribute(Fragment self, ObjectKey a0) -> bool
6401  """
6402  return _IMP_atom.Fragment_has_attribute(self, *args)
6403 
6404 
6405  def get_derivative(self, a0):
6406  """get_derivative(Fragment self, FloatKey a0) -> double"""
6407  return _IMP_atom.Fragment_get_derivative(self, a0)
6408 
6409 
6410  def get_name(self):
6411  """get_name(Fragment self) -> std::string"""
6412  return _IMP_atom.Fragment_get_name(self)
6413 
6414 
6415  def clear_caches(self):
6416  """clear_caches(Fragment self)"""
6417  return _IMP_atom.Fragment_clear_caches(self)
6418 
6419 
6420  def set_name(self, a0):
6421  """set_name(Fragment self, std::string a0)"""
6422  return _IMP_atom.Fragment_set_name(self, a0)
6423 
6424 
6425  def set_check_level(self, a0):
6426  """set_check_level(Fragment self, IMP::CheckLevel a0)"""
6427  return _IMP_atom.Fragment_set_check_level(self, a0)
6428 
6429 
6430  def add_to_derivative(self, a0, a1, a2):
6431  """add_to_derivative(Fragment self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6432  return _IMP_atom.Fragment_add_to_derivative(self, a0, a1, a2)
6433 
6434 
6435  def set_is_optimized(self, a0, a1):
6436  """set_is_optimized(Fragment self, FloatKey a0, bool a1)"""
6437  return _IMP_atom.Fragment_set_is_optimized(self, a0, a1)
6438 
6439 
6440  def get_is_optimized(self, a0):
6441  """get_is_optimized(Fragment self, FloatKey a0) -> bool"""
6442  return _IMP_atom.Fragment_get_is_optimized(self, a0)
6443 
6444 
6445  def get_check_level(self):
6446  """get_check_level(Fragment self) -> IMP::CheckLevel"""
6447  return _IMP_atom.Fragment_get_check_level(self)
6448 
6449 
6450  def __eq__(self, *args):
6451  """
6452  __eq__(Fragment self, Fragment o) -> bool
6453  __eq__(Fragment self, Particle d) -> bool
6454  """
6455  return _IMP_atom.Fragment___eq__(self, *args)
6456 
6457 
6458  def __ne__(self, *args):
6459  """
6460  __ne__(Fragment self, Fragment o) -> bool
6461  __ne__(Fragment self, Particle d) -> bool
6462  """
6463  return _IMP_atom.Fragment___ne__(self, *args)
6464 
6465 
6466  def __le__(self, *args):
6467  """
6468  __le__(Fragment self, Fragment o) -> bool
6469  __le__(Fragment self, Particle d) -> bool
6470  """
6471  return _IMP_atom.Fragment___le__(self, *args)
6472 
6473 
6474  def __lt__(self, *args):
6475  """
6476  __lt__(Fragment self, Fragment o) -> bool
6477  __lt__(Fragment self, Particle d) -> bool
6478  """
6479  return _IMP_atom.Fragment___lt__(self, *args)
6480 
6481 
6482  def __ge__(self, *args):
6483  """
6484  __ge__(Fragment self, Fragment o) -> bool
6485  __ge__(Fragment self, Particle d) -> bool
6486  """
6487  return _IMP_atom.Fragment___ge__(self, *args)
6488 
6489 
6490  def __gt__(self, *args):
6491  """
6492  __gt__(Fragment self, Fragment o) -> bool
6493  __gt__(Fragment self, Particle d) -> bool
6494  """
6495  return _IMP_atom.Fragment___gt__(self, *args)
6496 
6497 
6498  def __hash__(self):
6499  """__hash__(Fragment self) -> std::size_t"""
6500  return _IMP_atom.Fragment___hash__(self)
6501 
6502 
6503  def __str__(self):
6504  """__str__(Fragment self) -> std::string"""
6505  return _IMP_atom.Fragment___str__(self)
6506 
6507 
6508  def __repr__(self):
6509  """__repr__(Fragment self) -> std::string"""
6510  return _IMP_atom.Fragment___repr__(self)
6511 
6512  __swig_destroy__ = _IMP_atom.delete_Fragment
6513  __del__ = lambda self: None
6514 Fragment_swigregister = _IMP_atom.Fragment_swigregister
6515 Fragment_swigregister(Fragment)
6516 
6517 def Fragment_get_is_setup(*args):
6518  """
6519  get_is_setup(Model m, ParticleIndex pi) -> bool
6520  Fragment_get_is_setup(_ParticleAdaptor p) -> bool
6521  """
6522  return _IMP_atom.Fragment_get_is_setup(*args)
6523 
6524 def Fragment_setup_particle(*args):
6525  """
6526  setup_particle(Model m, ParticleIndex pi) -> Fragment
6527  setup_particle(_ParticleAdaptor decorator) -> Fragment
6528  setup_particle(Model m, ParticleIndex pi, Fragment other) -> Fragment
6529  setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
6530  setup_particle(Model m, ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
6531  Fragment_setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
6532  """
6533  return _IMP_atom.Fragment_setup_particle(*args)
6534 
6535 class StereochemistryPairFilter(IMP.PairPredicate):
6536  """Proxy of C++ IMP::atom::StereochemistryPairFilter class."""
6537 
6538  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
6539 
6540  def __init__(self):
6541  """__init__(IMP::atom::StereochemistryPairFilter self) -> StereochemistryPairFilter"""
6542  this = _IMP_atom.new_StereochemistryPairFilter()
6543  try:
6544  self.this.append(this)
6545  except __builtin__.Exception:
6546  self.this = this
6547 
6548  def set_bonds(self, bonds):
6549  """set_bonds(StereochemistryPairFilter self, IMP::Particles const & bonds)"""
6550  return _IMP_atom.StereochemistryPairFilter_set_bonds(self, bonds)
6551 
6552 
6553  def set_angles(self, angles):
6554  """set_angles(StereochemistryPairFilter self, IMP::Particles const & angles)"""
6555  return _IMP_atom.StereochemistryPairFilter_set_angles(self, angles)
6556 
6557 
6558  def set_dihedrals(self, dihedrals):
6559  """set_dihedrals(StereochemistryPairFilter self, IMP::Particles const & dihedrals)"""
6560  return _IMP_atom.StereochemistryPairFilter_set_dihedrals(self, dihedrals)
6561 
6562 
6563  def do_get_inputs(self, m, pis):
6564  """do_get_inputs(StereochemistryPairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
6565  return _IMP_atom.StereochemistryPairFilter_do_get_inputs(self, m, pis)
6566 
6567 
6568  def get_value(self, *args):
6569  """
6570  get_value(StereochemistryPairFilter self, IMP::ParticlePair const & a) -> int
6571  get_value(StereochemistryPairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
6572  """
6573  return _IMP_atom.StereochemistryPairFilter_get_value(self, *args)
6574 
6575 
6576  def get_value_index(self, *args):
6577  """
6578  get_value_index(StereochemistryPairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
6579  get_value_index(StereochemistryPairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
6580  """
6581  return _IMP_atom.StereochemistryPairFilter_get_value_index(self, *args)
6582 
6583 
6584  def get_version_info(self):
6585  """get_version_info(StereochemistryPairFilter self) -> VersionInfo"""
6586  return _IMP_atom.StereochemistryPairFilter_get_version_info(self)
6587 
6588 
6589  def __str__(self):
6590  """__str__(StereochemistryPairFilter self) -> std::string"""
6591  return _IMP_atom.StereochemistryPairFilter___str__(self)
6592 
6593 
6594  def __repr__(self):
6595  """__repr__(StereochemistryPairFilter self) -> std::string"""
6596  return _IMP_atom.StereochemistryPairFilter___repr__(self)
6597 
6598 
6599  @staticmethod
6600  def get_from(o):
6601  return _object_cast_to_StereochemistryPairFilter(o)
6602 
6603 StereochemistryPairFilter_swigregister = _IMP_atom.StereochemistryPairFilter_swigregister
6604 StereochemistryPairFilter_swigregister(StereochemistryPairFilter)
6605 
6606 class SoapPairFilter(IMP.PairPredicate):
6607  """Proxy of C++ IMP::atom::SoapPairFilter class."""
6608 
6609  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
6610 
6611  def __init__(self, library):
6612  """__init__(IMP::atom::SoapPairFilter self, std::string library) -> SoapPairFilter"""
6613  this = _IMP_atom.new_SoapPairFilter(library)
6614  try:
6615  self.this.append(this)
6616  except __builtin__.Exception:
6617  self.this = this
6618 
6619  def do_get_inputs(self, m, pis):
6620  """do_get_inputs(SoapPairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
6621  return _IMP_atom.SoapPairFilter_do_get_inputs(self, m, pis)
6622 
6623 
6624  def get_value(self, *args):
6625  """
6626  get_value(SoapPairFilter self, IMP::ParticlePair const & a) -> int
6627  get_value(SoapPairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
6628  """
6629  return _IMP_atom.SoapPairFilter_get_value(self, *args)
6630 
6631 
6632  def get_value_index(self, *args):
6633  """
6634  get_value_index(SoapPairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
6635  get_value_index(SoapPairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
6636  """
6637  return _IMP_atom.SoapPairFilter_get_value_index(self, *args)
6638 
6639 
6640  def get_version_info(self):
6641  """get_version_info(SoapPairFilter self) -> VersionInfo"""
6642  return _IMP_atom.SoapPairFilter_get_version_info(self)
6643 
6644 
6645  def __str__(self):
6646  """__str__(SoapPairFilter self) -> std::string"""
6647  return _IMP_atom.SoapPairFilter___str__(self)
6648 
6649 
6650  def __repr__(self):
6651  """__repr__(SoapPairFilter self) -> std::string"""
6652  return _IMP_atom.SoapPairFilter___repr__(self)
6653 
6654 
6655  @staticmethod
6656  def get_from(o):
6657  return _object_cast_to_SoapPairFilter(o)
6658 
6659 SoapPairFilter_swigregister = _IMP_atom.SoapPairFilter_swigregister
6660 SoapPairFilter_swigregister(SoapPairFilter)
6661 
6662 class Mass(IMP.Decorator):
6663  """Proxy of C++ IMP::atom::Mass class."""
6664 
6665  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
6666 
6667  def get_mass(self):
6668  """get_mass(Mass self) -> IMP::Float"""
6669  return _IMP_atom.Mass_get_mass(self)
6670 
6671 
6672  def set_mass(self, d):
6673  """set_mass(Mass self, IMP::Float d)"""
6674  return _IMP_atom.Mass_set_mass(self, d)
6675 
6676 
6677  def __init__(self, *args):
6678  """
6679  __init__(IMP::atom::Mass self) -> Mass
6680  __init__(IMP::atom::Mass self, Model m, ParticleIndex id) -> Mass
6681  __init__(IMP::atom::Mass self, _ParticleAdaptor d) -> Mass
6682  """
6683  this = _IMP_atom.new_Mass(*args)
6684  try:
6685  self.this.append(this)
6686  except __builtin__.Exception:
6687  self.this = this
6688 
6689  def get_is_setup(*args):
6690  """
6691  get_is_setup(Model m, ParticleIndex pi) -> bool
6692  get_is_setup(_ParticleAdaptor p) -> bool
6693  """
6694  return _IMP_atom.Mass_get_is_setup(*args)
6695 
6696  get_is_setup = staticmethod(get_is_setup)
6697 
6698  def show(self, *args):
6699  """
6700  show(Mass self, _ostream out)
6701  show(Mass self)
6702  """
6703  return _IMP_atom.Mass_show(self, *args)
6704 
6705 
6706  def setup_particle(*args):
6707  """
6708  setup_particle(Model m, ParticleIndex pi, IMP::Float mass) -> Mass
6709  setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
6710  """
6711  return _IMP_atom.Mass_setup_particle(*args)
6712 
6713  setup_particle = staticmethod(setup_particle)
6714 
6715  def get_mass_key():
6716  """get_mass_key() -> FloatKey"""
6717  return _IMP_atom.Mass_get_mass_key()
6718 
6719  get_mass_key = staticmethod(get_mass_key)
6720 
6721  def add_attribute(self, *args):
6722  """
6723  add_attribute(Mass self, FloatKey k, IMP::Float v, bool opt)
6724  add_attribute(Mass self, FloatKey a0, IMP::Float a1)
6725  add_attribute(Mass self, IntKey a0, IMP::Int a1)
6726  add_attribute(Mass self, StringKey a0, IMP::String a1)
6727  add_attribute(Mass self, ParticleIndexKey a0, Particle a1)
6728  add_attribute(Mass self, ObjectKey a0, Object a1)
6729  """
6730  return _IMP_atom.Mass_add_attribute(self, *args)
6731 
6732 
6733  def get_value(self, *args):
6734  """
6735  get_value(Mass self, FloatKey a0) -> IMP::Float
6736  get_value(Mass self, IntKey a0) -> IMP::Int
6737  get_value(Mass self, StringKey a0) -> IMP::String
6738  get_value(Mass self, ParticleIndexKey a0) -> Particle
6739  get_value(Mass self, ObjectKey a0) -> Object
6740  """
6741  return _IMP_atom.Mass_get_value(self, *args)
6742 
6743 
6744  def set_value(self, *args):
6745  """
6746  set_value(Mass self, FloatKey a0, IMP::Float a1)
6747  set_value(Mass self, IntKey a0, IMP::Int a1)
6748  set_value(Mass self, StringKey a0, IMP::String a1)
6749  set_value(Mass self, ParticleIndexKey a0, Particle a1)
6750  set_value(Mass self, ObjectKey a0, Object a1)
6751  """
6752  return _IMP_atom.Mass_set_value(self, *args)
6753 
6754 
6755  def remove_attribute(self, *args):
6756  """
6757  remove_attribute(Mass self, FloatKey a0)
6758  remove_attribute(Mass self, IntKey a0)
6759  remove_attribute(Mass self, StringKey a0)
6760  remove_attribute(Mass self, ParticleIndexKey a0)
6761  remove_attribute(Mass self, ObjectKey a0)
6762  """
6763  return _IMP_atom.Mass_remove_attribute(self, *args)
6764 
6765 
6766  def has_attribute(self, *args):
6767  """
6768  has_attribute(Mass self, FloatKey a0) -> bool
6769  has_attribute(Mass self, IntKey a0) -> bool
6770  has_attribute(Mass self, StringKey a0) -> bool
6771  has_attribute(Mass self, ParticleIndexKey a0) -> bool
6772  has_attribute(Mass self, ObjectKey a0) -> bool
6773  """
6774  return _IMP_atom.Mass_has_attribute(self, *args)
6775 
6776 
6777  def get_derivative(self, a0):
6778  """get_derivative(Mass self, FloatKey a0) -> double"""
6779  return _IMP_atom.Mass_get_derivative(self, a0)
6780 
6781 
6782  def get_name(self):
6783  """get_name(Mass self) -> std::string"""
6784  return _IMP_atom.Mass_get_name(self)
6785 
6786 
6787  def clear_caches(self):
6788  """clear_caches(Mass self)"""
6789  return _IMP_atom.Mass_clear_caches(self)
6790 
6791 
6792  def set_name(self, a0):
6793  """set_name(Mass self, std::string a0)"""
6794  return _IMP_atom.Mass_set_name(self, a0)
6795 
6796 
6797  def set_check_level(self, a0):
6798  """set_check_level(Mass self, IMP::CheckLevel a0)"""
6799  return _IMP_atom.Mass_set_check_level(self, a0)
6800 
6801 
6802  def add_to_derivative(self, a0, a1, a2):
6803  """add_to_derivative(Mass self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6804  return _IMP_atom.Mass_add_to_derivative(self, a0, a1, a2)
6805 
6806 
6807  def set_is_optimized(self, a0, a1):
6808  """set_is_optimized(Mass self, FloatKey a0, bool a1)"""
6809  return _IMP_atom.Mass_set_is_optimized(self, a0, a1)
6810 
6811 
6812  def get_is_optimized(self, a0):
6813  """get_is_optimized(Mass self, FloatKey a0) -> bool"""
6814  return _IMP_atom.Mass_get_is_optimized(self, a0)
6815 
6816 
6817  def get_check_level(self):
6818  """get_check_level(Mass self) -> IMP::CheckLevel"""
6819  return _IMP_atom.Mass_get_check_level(self)
6820 
6821 
6822  def __eq__(self, *args):
6823  """
6824  __eq__(Mass self, Mass o) -> bool
6825  __eq__(Mass self, Particle d) -> bool
6826  """
6827  return _IMP_atom.Mass___eq__(self, *args)
6828 
6829 
6830  def __ne__(self, *args):
6831  """
6832  __ne__(Mass self, Mass o) -> bool
6833  __ne__(Mass self, Particle d) -> bool
6834  """
6835  return _IMP_atom.Mass___ne__(self, *args)
6836 
6837 
6838  def __le__(self, *args):
6839  """
6840  __le__(Mass self, Mass o) -> bool
6841  __le__(Mass self, Particle d) -> bool
6842  """
6843  return _IMP_atom.Mass___le__(self, *args)
6844 
6845 
6846  def __lt__(self, *args):
6847  """
6848  __lt__(Mass self, Mass o) -> bool
6849  __lt__(Mass self, Particle d) -> bool
6850  """
6851  return _IMP_atom.Mass___lt__(self, *args)
6852 
6853 
6854  def __ge__(self, *args):
6855  """
6856  __ge__(Mass self, Mass o) -> bool
6857  __ge__(Mass self, Particle d) -> bool
6858  """
6859  return _IMP_atom.Mass___ge__(self, *args)
6860 
6861 
6862  def __gt__(self, *args):
6863  """
6864  __gt__(Mass self, Mass o) -> bool
6865  __gt__(Mass self, Particle d) -> bool
6866  """
6867  return _IMP_atom.Mass___gt__(self, *args)
6868 
6869 
6870  def __hash__(self):
6871  """__hash__(Mass self) -> std::size_t"""
6872  return _IMP_atom.Mass___hash__(self)
6873 
6874 
6875  def __str__(self):
6876  """__str__(Mass self) -> std::string"""
6877  return _IMP_atom.Mass___str__(self)
6878 
6879 
6880  def __repr__(self):
6881  """__repr__(Mass self) -> std::string"""
6882  return _IMP_atom.Mass___repr__(self)
6883 
6884  __swig_destroy__ = _IMP_atom.delete_Mass
6885  __del__ = lambda self: None
6886 Mass_swigregister = _IMP_atom.Mass_swigregister
6887 Mass_swigregister(Mass)
6888 
6889 def Mass_get_is_setup(*args):
6890  """
6891  get_is_setup(Model m, ParticleIndex pi) -> bool
6892  Mass_get_is_setup(_ParticleAdaptor p) -> bool
6893  """
6894  return _IMP_atom.Mass_get_is_setup(*args)
6895 
6896 def Mass_setup_particle(*args):
6897  """
6898  setup_particle(Model m, ParticleIndex pi, IMP::Float mass) -> Mass
6899  Mass_setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
6900  """
6901  return _IMP_atom.Mass_setup_particle(*args)
6902 
6903 def Mass_get_mass_key():
6904  """Mass_get_mass_key() -> FloatKey"""
6905  return _IMP_atom.Mass_get_mass_key()
6906 
6907 class BondedPairFilter(IMP.PairPredicate):
6908  """Proxy of C++ IMP::atom::BondedPairFilter class."""
6909 
6910  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
6911 
6912  def __init__(self):
6913  """__init__(IMP::atom::BondedPairFilter self) -> BondedPairFilter"""
6914  this = _IMP_atom.new_BondedPairFilter()
6915  try:
6916  self.this.append(this)
6917  except __builtin__.Exception:
6918  self.this = this
6919 
6920  def do_get_inputs(self, m, pis):
6921  """do_get_inputs(BondedPairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
6922  return _IMP_atom.BondedPairFilter_do_get_inputs(self, m, pis)
6923 
6924 
6925  def get_value(self, *args):
6926  """
6927  get_value(BondedPairFilter self, IMP::ParticlePair const & a) -> int
6928  get_value(BondedPairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
6929  """
6930  return _IMP_atom.BondedPairFilter_get_value(self, *args)
6931 
6932 
6933  def get_value_index(self, *args):
6934  """
6935  get_value_index(BondedPairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
6936  get_value_index(BondedPairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
6937  """
6938  return _IMP_atom.BondedPairFilter_get_value_index(self, *args)
6939 
6940 
6941  def get_version_info(self):
6942  """get_version_info(BondedPairFilter self) -> VersionInfo"""
6943  return _IMP_atom.BondedPairFilter_get_version_info(self)
6944 
6945 
6946  def __str__(self):
6947  """__str__(BondedPairFilter self) -> std::string"""
6948  return _IMP_atom.BondedPairFilter___str__(self)
6949 
6950 
6951  def __repr__(self):
6952  """__repr__(BondedPairFilter self) -> std::string"""
6953  return _IMP_atom.BondedPairFilter___repr__(self)
6954 
6955 
6956  @staticmethod
6957  def get_from(o):
6958  return _object_cast_to_BondedPairFilter(o)
6959 
6960 BondedPairFilter_swigregister = _IMP_atom.BondedPairFilter_swigregister
6961 BondedPairFilter_swigregister(BondedPairFilter)
6962 
6963 class Mol2Selector(IMP.Object):
6964  """Proxy of C++ IMP::atom::Mol2Selector class."""
6965 
6966  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
6967 
6968  def __init__(self, *args, **kwargs):
6969  raise AttributeError("No constructor defined - class is abstract")
6970 
6971  def get_is_selected(self, atom_line):
6972  """get_is_selected(Mol2Selector self, std::string const & atom_line) -> bool"""
6973  return _IMP_atom.Mol2Selector_get_is_selected(self, atom_line)
6974 
6975  __swig_destroy__ = _IMP_atom.delete_Mol2Selector
6976  __del__ = lambda self: None
6977 
6978  def __str__(self):
6979  """__str__(Mol2Selector self) -> std::string"""
6980  return _IMP_atom.Mol2Selector___str__(self)
6981 
6982 
6983  def __repr__(self):
6984  """__repr__(Mol2Selector self) -> std::string"""
6985  return _IMP_atom.Mol2Selector___repr__(self)
6986 
6987 
6988  @staticmethod
6989  def get_from(o):
6990  return _object_cast_to_Mol2Selector(o)
6991 
6992 Mol2Selector_swigregister = _IMP_atom.Mol2Selector_swigregister
6993 Mol2Selector_swigregister(Mol2Selector)
6994 
6995 class AllMol2Selector(Mol2Selector):
6996  """Proxy of C++ IMP::atom::AllMol2Selector class."""
6997 
6998  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
6999 
7000  def __str__(self):
7001  """__str__(AllMol2Selector self) -> std::string"""
7002  return _IMP_atom.AllMol2Selector___str__(self)
7003 
7004 
7005  def __repr__(self):
7006  """__repr__(AllMol2Selector self) -> std::string"""
7007  return _IMP_atom.AllMol2Selector___repr__(self)
7008 
7009 
7010  @staticmethod
7011  def get_from(o):
7012  return _object_cast_to_AllMol2Selector(o)
7013 
7014 
7015  def __init__(self):
7016  """__init__(IMP::atom::AllMol2Selector self) -> AllMol2Selector"""
7017  this = _IMP_atom.new_AllMol2Selector()
7018  try:
7019  self.this.append(this)
7020  except __builtin__.Exception:
7021  self.this = this
7022  __swig_destroy__ = _IMP_atom.delete_AllMol2Selector
7023  __del__ = lambda self: None
7024 AllMol2Selector_swigregister = _IMP_atom.AllMol2Selector_swigregister
7025 AllMol2Selector_swigregister(AllMol2Selector)
7026 
7027 class NonHydrogenMol2Selector(Mol2Selector):
7028  """Proxy of C++ IMP::atom::NonHydrogenMol2Selector class."""
7029 
7030  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7031 
7032  def __str__(self):
7033  """__str__(NonHydrogenMol2Selector self) -> std::string"""
7034  return _IMP_atom.NonHydrogenMol2Selector___str__(self)
7035 
7036 
7037  def __repr__(self):
7038  """__repr__(NonHydrogenMol2Selector self) -> std::string"""
7039  return _IMP_atom.NonHydrogenMol2Selector___repr__(self)
7040 
7041 
7042  @staticmethod
7043  def get_from(o):
7044  return _object_cast_to_NonHydrogenMol2Selector(o)
7045 
7046 
7047  def __init__(self):
7048  """__init__(IMP::atom::NonHydrogenMol2Selector self) -> NonHydrogenMol2Selector"""
7049  this = _IMP_atom.new_NonHydrogenMol2Selector()
7050  try:
7051  self.this.append(this)
7052  except __builtin__.Exception:
7053  self.this = this
7054  __swig_destroy__ = _IMP_atom.delete_NonHydrogenMol2Selector
7055  __del__ = lambda self: None
7056 NonHydrogenMol2Selector_swigregister = _IMP_atom.NonHydrogenMol2Selector_swigregister
7057 NonHydrogenMol2Selector_swigregister(NonHydrogenMol2Selector)
7058 
7059 
7060 def read_mol2(mol2_file, model, mol2sel=None):
7061  """
7062  read_mol2(TextInput mol2_file, Model model, Mol2Selector mol2sel=None) -> Hierarchy
7063  read_mol2(TextInput mol2_file, Model model) -> Hierarchy
7064  """
7065  return _IMP_atom.read_mol2(mol2_file, model, mol2sel)
7066 
7067 def write_mol2(rhd, file_name):
7068  """write_mol2(Hierarchy rhd, TextOutput file_name)"""
7069  return _IMP_atom.write_mol2(rhd, file_name)
7070 class SecondaryStructureResidue(IMP.Decorator):
7071  """Proxy of C++ IMP::atom::SecondaryStructureResidue class."""
7072 
7073  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7074 
7075  def __init__(self, *args):
7076  """
7077  __init__(IMP::atom::SecondaryStructureResidue self) -> SecondaryStructureResidue
7078  __init__(IMP::atom::SecondaryStructureResidue self, Model m, ParticleIndex id) -> SecondaryStructureResidue
7079  __init__(IMP::atom::SecondaryStructureResidue self, _ParticleAdaptor d) -> SecondaryStructureResidue
7080  """
7081  this = _IMP_atom.new_SecondaryStructureResidue(*args)
7082  try:
7083  self.this.append(this)
7084  except __builtin__.Exception:
7085  self.this = this
7086 
7087  def show(self, *args):
7088  """
7089  show(SecondaryStructureResidue self, _ostream out)
7090  show(SecondaryStructureResidue self)
7091  """
7092  return _IMP_atom.SecondaryStructureResidue_show(self, *args)
7093 
7094 
7095  def setup_particle(*args):
7096  """
7097  setup_particle(Model m, ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7098  setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7099  setup_particle(Particle res_p) -> SecondaryStructureResidue
7100  """
7101  return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
7102 
7103  setup_particle = staticmethod(setup_particle)
7104 
7105  def get_is_setup(*args):
7106  """
7107  get_is_setup(_ParticleAdaptor p) -> bool
7108  get_is_setup(Model m, ParticleIndex pi) -> bool
7109  """
7110  return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
7111 
7112  get_is_setup = staticmethod(get_is_setup)
7113 
7114  def get_particle(self):
7115  """get_particle(SecondaryStructureResidue self) -> Particle"""
7116  return _IMP_atom.SecondaryStructureResidue_get_particle(self)
7117 
7118 
7119  def get_all_probabilities(self):
7120  """get_all_probabilities(SecondaryStructureResidue self) -> IMP::Floats"""
7121  return _IMP_atom.SecondaryStructureResidue_get_all_probabilities(self)
7122 
7123 
7124  def get_prob_helix(self):
7125  """get_prob_helix(SecondaryStructureResidue self) -> IMP::Float"""
7126  return _IMP_atom.SecondaryStructureResidue_get_prob_helix(self)
7127 
7128 
7129  def set_prob_helix(self, t):
7130  """set_prob_helix(SecondaryStructureResidue self, IMP::Float t)"""
7131  return _IMP_atom.SecondaryStructureResidue_set_prob_helix(self, t)
7132 
7133 
7134  def get_prob_strand(self):
7135  """get_prob_strand(SecondaryStructureResidue self) -> IMP::Float"""
7136  return _IMP_atom.SecondaryStructureResidue_get_prob_strand(self)
7137 
7138 
7139  def set_prob_strand(self, t):
7140  """set_prob_strand(SecondaryStructureResidue self, IMP::Float t)"""
7141  return _IMP_atom.SecondaryStructureResidue_set_prob_strand(self, t)
7142 
7143 
7144  def get_prob_coil(self):
7145  """get_prob_coil(SecondaryStructureResidue self) -> IMP::Float"""
7146  return _IMP_atom.SecondaryStructureResidue_get_prob_coil(self)
7147 
7148 
7149  def set_prob_coil(self, t):
7150  """set_prob_coil(SecondaryStructureResidue self, IMP::Float t)"""
7151  return _IMP_atom.SecondaryStructureResidue_set_prob_coil(self, t)
7152 
7153 
7154  def get_prob_helix_key():
7155  """get_prob_helix_key() -> FloatKey"""
7156  return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
7157 
7158  get_prob_helix_key = staticmethod(get_prob_helix_key)
7159 
7160  def get_prob_strand_key():
7161  """get_prob_strand_key() -> FloatKey"""
7162  return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
7163 
7164  get_prob_strand_key = staticmethod(get_prob_strand_key)
7165 
7166  def get_prob_coil_key():
7167  """get_prob_coil_key() -> FloatKey"""
7168  return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
7169 
7170  get_prob_coil_key = staticmethod(get_prob_coil_key)
7171 
7172  def add_attribute(self, *args):
7173  """
7174  add_attribute(SecondaryStructureResidue self, FloatKey k, IMP::Float v, bool opt)
7175  add_attribute(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
7176  add_attribute(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
7177  add_attribute(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
7178  add_attribute(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
7179  add_attribute(SecondaryStructureResidue self, ObjectKey a0, Object a1)
7180  """
7181  return _IMP_atom.SecondaryStructureResidue_add_attribute(self, *args)
7182 
7183 
7184  def get_value(self, *args):
7185  """
7186  get_value(SecondaryStructureResidue self, FloatKey a0) -> IMP::Float
7187  get_value(SecondaryStructureResidue self, IntKey a0) -> IMP::Int
7188  get_value(SecondaryStructureResidue self, StringKey a0) -> IMP::String
7189  get_value(SecondaryStructureResidue self, ParticleIndexKey a0) -> Particle
7190  get_value(SecondaryStructureResidue self, ObjectKey a0) -> Object
7191  """
7192  return _IMP_atom.SecondaryStructureResidue_get_value(self, *args)
7193 
7194 
7195  def set_value(self, *args):
7196  """
7197  set_value(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
7198  set_value(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
7199  set_value(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
7200  set_value(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
7201  set_value(SecondaryStructureResidue self, ObjectKey a0, Object a1)
7202  """
7203  return _IMP_atom.SecondaryStructureResidue_set_value(self, *args)
7204 
7205 
7206  def remove_attribute(self, *args):
7207  """
7208  remove_attribute(SecondaryStructureResidue self, FloatKey a0)
7209  remove_attribute(SecondaryStructureResidue self, IntKey a0)
7210  remove_attribute(SecondaryStructureResidue self, StringKey a0)
7211  remove_attribute(SecondaryStructureResidue self, ParticleIndexKey a0)
7212  remove_attribute(SecondaryStructureResidue self, ObjectKey a0)
7213  """
7214  return _IMP_atom.SecondaryStructureResidue_remove_attribute(self, *args)
7215 
7216 
7217  def has_attribute(self, *args):
7218  """
7219  has_attribute(SecondaryStructureResidue self, FloatKey a0) -> bool
7220  has_attribute(SecondaryStructureResidue self, IntKey a0) -> bool
7221  has_attribute(SecondaryStructureResidue self, StringKey a0) -> bool
7222  has_attribute(SecondaryStructureResidue self, ParticleIndexKey a0) -> bool
7223  has_attribute(SecondaryStructureResidue self, ObjectKey a0) -> bool
7224  """
7225  return _IMP_atom.SecondaryStructureResidue_has_attribute(self, *args)
7226 
7227 
7228  def get_derivative(self, a0):
7229  """get_derivative(SecondaryStructureResidue self, FloatKey a0) -> double"""
7230  return _IMP_atom.SecondaryStructureResidue_get_derivative(self, a0)
7231 
7232 
7233  def get_name(self):
7234  """get_name(SecondaryStructureResidue self) -> std::string"""
7235  return _IMP_atom.SecondaryStructureResidue_get_name(self)
7236 
7237 
7238  def clear_caches(self):
7239  """clear_caches(SecondaryStructureResidue self)"""
7240  return _IMP_atom.SecondaryStructureResidue_clear_caches(self)
7241 
7242 
7243  def set_name(self, a0):
7244  """set_name(SecondaryStructureResidue self, std::string a0)"""
7245  return _IMP_atom.SecondaryStructureResidue_set_name(self, a0)
7246 
7247 
7248  def set_check_level(self, a0):
7249  """set_check_level(SecondaryStructureResidue self, IMP::CheckLevel a0)"""
7250  return _IMP_atom.SecondaryStructureResidue_set_check_level(self, a0)
7251 
7252 
7253  def add_to_derivative(self, a0, a1, a2):
7254  """add_to_derivative(SecondaryStructureResidue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7255  return _IMP_atom.SecondaryStructureResidue_add_to_derivative(self, a0, a1, a2)
7256 
7257 
7258  def set_is_optimized(self, a0, a1):
7259  """set_is_optimized(SecondaryStructureResidue self, FloatKey a0, bool a1)"""
7260  return _IMP_atom.SecondaryStructureResidue_set_is_optimized(self, a0, a1)
7261 
7262 
7263  def get_is_optimized(self, a0):
7264  """get_is_optimized(SecondaryStructureResidue self, FloatKey a0) -> bool"""
7265  return _IMP_atom.SecondaryStructureResidue_get_is_optimized(self, a0)
7266 
7267 
7268  def get_check_level(self):
7269  """get_check_level(SecondaryStructureResidue self) -> IMP::CheckLevel"""
7270  return _IMP_atom.SecondaryStructureResidue_get_check_level(self)
7271 
7272 
7273  def __eq__(self, *args):
7274  """
7275  __eq__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7276  __eq__(SecondaryStructureResidue self, Particle d) -> bool
7277  """
7278  return _IMP_atom.SecondaryStructureResidue___eq__(self, *args)
7279 
7280 
7281  def __ne__(self, *args):
7282  """
7283  __ne__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7284  __ne__(SecondaryStructureResidue self, Particle d) -> bool
7285  """
7286  return _IMP_atom.SecondaryStructureResidue___ne__(self, *args)
7287 
7288 
7289  def __le__(self, *args):
7290  """
7291  __le__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7292  __le__(SecondaryStructureResidue self, Particle d) -> bool
7293  """
7294  return _IMP_atom.SecondaryStructureResidue___le__(self, *args)
7295 
7296 
7297  def __lt__(self, *args):
7298  """
7299  __lt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7300  __lt__(SecondaryStructureResidue self, Particle d) -> bool
7301  """
7302  return _IMP_atom.SecondaryStructureResidue___lt__(self, *args)
7303 
7304 
7305  def __ge__(self, *args):
7306  """
7307  __ge__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7308  __ge__(SecondaryStructureResidue self, Particle d) -> bool
7309  """
7310  return _IMP_atom.SecondaryStructureResidue___ge__(self, *args)
7311 
7312 
7313  def __gt__(self, *args):
7314  """
7315  __gt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7316  __gt__(SecondaryStructureResidue self, Particle d) -> bool
7317  """
7318  return _IMP_atom.SecondaryStructureResidue___gt__(self, *args)
7319 
7320 
7321  def __hash__(self):
7322  """__hash__(SecondaryStructureResidue self) -> std::size_t"""
7323  return _IMP_atom.SecondaryStructureResidue___hash__(self)
7324 
7325 
7326  def __str__(self):
7327  """__str__(SecondaryStructureResidue self) -> std::string"""
7328  return _IMP_atom.SecondaryStructureResidue___str__(self)
7329 
7330 
7331  def __repr__(self):
7332  """__repr__(SecondaryStructureResidue self) -> std::string"""
7333  return _IMP_atom.SecondaryStructureResidue___repr__(self)
7334 
7335  __swig_destroy__ = _IMP_atom.delete_SecondaryStructureResidue
7336  __del__ = lambda self: None
7337 SecondaryStructureResidue_swigregister = _IMP_atom.SecondaryStructureResidue_swigregister
7338 SecondaryStructureResidue_swigregister(SecondaryStructureResidue)
7339 
7340 def SecondaryStructureResidue_setup_particle(*args):
7341  """
7342  setup_particle(Model m, ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7343  setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7344  SecondaryStructureResidue_setup_particle(Particle res_p) -> SecondaryStructureResidue
7345  """
7346  return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
7347 
7348 def SecondaryStructureResidue_get_is_setup(*args):
7349  """
7350  get_is_setup(_ParticleAdaptor p) -> bool
7351  SecondaryStructureResidue_get_is_setup(Model m, ParticleIndex pi) -> bool
7352  """
7353  return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
7354 
7355 def SecondaryStructureResidue_get_prob_helix_key():
7356  """SecondaryStructureResidue_get_prob_helix_key() -> FloatKey"""
7357  return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
7358 
7359 def SecondaryStructureResidue_get_prob_strand_key():
7360  """SecondaryStructureResidue_get_prob_strand_key() -> FloatKey"""
7361  return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
7362 
7363 def SecondaryStructureResidue_get_prob_coil_key():
7364  """SecondaryStructureResidue_get_prob_coil_key() -> FloatKey"""
7365  return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
7366 
7367 
7368 def setup_coarse_secondary_structure_residue(ssr_ps, mdl, winner_takes_all_per_res=False):
7369  """
7370  setup_coarse_secondary_structure_residue(IMP::Particles const & ssr_ps, Model mdl, bool winner_takes_all_per_res=False) -> SecondaryStructureResidue
7371  setup_coarse_secondary_structure_residue(IMP::Particles const & ssr_ps, Model mdl) -> SecondaryStructureResidue
7372  """
7373  return _IMP_atom.setup_coarse_secondary_structure_residue(ssr_ps, mdl, winner_takes_all_per_res)
7374 
7375 def setup_coarse_secondary_structure_residues(ssr_ps, mdl, coarse_factor, start_res_num, winner_takes_all_per_res=False):
7376  """
7377  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
7378  setup_coarse_secondary_structure_residues(IMP::Particles const & ssr_ps, Model mdl, int coarse_factor, int start_res_num) -> IMP::atom::SecondaryStructureResidues
7379  """
7380  return _IMP_atom.setup_coarse_secondary_structure_residues(ssr_ps, mdl, coarse_factor, start_res_num, winner_takes_all_per_res)
7381 
7382 def get_secondary_structure_match_score(ssr1, ssr2):
7383  """get_secondary_structure_match_score(SecondaryStructureResidue ssr1, SecondaryStructureResidue ssr2) -> IMP::Float"""
7384  return _IMP_atom.get_secondary_structure_match_score(ssr1, ssr2)
7385 
7386 def read_psipred(*args):
7387  """
7388  read_psipred(TextInput inf, Model mdl) -> IMP::atom::SecondaryStructureResidues
7389  read_psipred(TextInput inf, IMP::Particles ps) -> IMP::atom::SecondaryStructureResidues
7390  """
7391  return _IMP_atom.read_psipred(*args)
7392 class _ADopeBase(IMP.PairScore):
7393  """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> class."""
7394 
7395  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7396  __repr__ = _swig_repr
7397 
7398  def __init__(self, *args):
7399  """
7400  __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0, std::string name) -> _ADopeBase
7401  __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0) -> _ADopeBase
7402  """
7403  this = _IMP_atom.new__ADopeBase(*args)
7404  try:
7405  self.this.append(this)
7406  except __builtin__.Exception:
7407  self.this = this
7408 
7409  def do_get_inputs(self, m, pis):
7410  """do_get_inputs(_ADopeBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7411  return _IMP_atom._ADopeBase_do_get_inputs(self, m, pis)
7412 
7413 
7414  def get_score_functor(self):
7415  """get_score_functor(_ADopeBase self) -> Dope"""
7416  return _IMP_atom._ADopeBase_get_score_functor(self)
7417 
7418 
7419  def get_version_info(self):
7420  """get_version_info(_ADopeBase self) -> VersionInfo"""
7421  return _IMP_atom._ADopeBase_get_version_info(self)
7422 
7423 _ADopeBase_swigregister = _IMP_atom._ADopeBase_swigregister
7424 _ADopeBase_swigregister(_ADopeBase)
7425 
7426 class _BDopeBase(IMP.PairScore):
7427  """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::DopeType,false,true,false)>)> class."""
7428 
7429  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7430  __repr__ = _swig_repr
7431 
7432  def __init__(self, *args):
7433  """
7434  __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
7435  __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
7436  """
7437  this = _IMP_atom.new__BDopeBase(*args)
7438  try:
7439  self.this.append(this)
7440  except __builtin__.Exception:
7441  self.this = this
7442 
7443  def do_get_inputs(self, m, pis):
7444  """do_get_inputs(_BDopeBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7445  return _IMP_atom._BDopeBase_do_get_inputs(self, m, pis)
7446 
7447 
7448  def get_score_functor(self):
7449  """get_score_functor(_BDopeBase self) -> _DopeBase"""
7450  return _IMP_atom._BDopeBase_get_score_functor(self)
7451 
7452 
7453  def get_version_info(self):
7454  """get_version_info(_BDopeBase self) -> VersionInfo"""
7455  return _IMP_atom._BDopeBase_get_version_info(self)
7456 
7457 _BDopeBase_swigregister = _IMP_atom._BDopeBase_swigregister
7458 _BDopeBase_swigregister(_BDopeBase)
7459 
7460 class _OrientedSoapBase(IMP.PairScore):
7461  """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> class."""
7462 
7463  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7464  __repr__ = _swig_repr
7465 
7466  def __init__(self, *args):
7467  """
7468  __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
7469  __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::OrientedSoap >::DistanceScore const & t0) -> _OrientedSoapBase
7470  """
7471  this = _IMP_atom.new__OrientedSoapBase(*args)
7472  try:
7473  self.this.append(this)
7474  except __builtin__.Exception:
7475  self.this = this
7476 
7477  def do_get_inputs(self, m, pis):
7478  """do_get_inputs(_OrientedSoapBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7479  return _IMP_atom._OrientedSoapBase_do_get_inputs(self, m, pis)
7480 
7481 
7482  def get_score_functor(self):
7483  """get_score_functor(_OrientedSoapBase self) -> IMP::score_functor::OrientedSoap &"""
7484  return _IMP_atom._OrientedSoapBase_get_score_functor(self)
7485 
7486 
7487  def get_version_info(self):
7488  """get_version_info(_OrientedSoapBase self) -> VersionInfo"""
7489  return _IMP_atom._OrientedSoapBase_get_version_info(self)
7490 
7491 _OrientedSoapBase_swigregister = _IMP_atom._OrientedSoapBase_swigregister
7492 _OrientedSoapBase_swigregister(_OrientedSoapBase)
7493 
7494 class _SPSFTB(IMP.PairScore):
7495  """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::ProteinLigandType,true,false)>)> class."""
7496 
7497  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7498  __repr__ = _swig_repr
7499 
7500  def __init__(self, *args):
7501  """
7502  __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
7503  __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
7504  """
7505  this = _IMP_atom.new__SPSFTB(*args)
7506  try:
7507  self.this.append(this)
7508  except __builtin__.Exception:
7509  self.this = this
7510 
7511  def do_get_inputs(self, m, pis):
7512  """do_get_inputs(_SPSFTB self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7513  return _IMP_atom._SPSFTB_do_get_inputs(self, m, pis)
7514 
7515 
7516  def get_score_functor(self):
7517  """get_score_functor(_SPSFTB self) -> IMP::score_functor::Statistical< IMP::atom::ProteinLigandType,true,false,false > &"""
7518  return _IMP_atom._SPSFTB_get_score_functor(self)
7519 
7520 
7521  def get_version_info(self):
7522  """get_version_info(_SPSFTB self) -> VersionInfo"""
7523  return _IMP_atom._SPSFTB_get_version_info(self)
7524 
7525 _SPSFTB_swigregister = _IMP_atom._SPSFTB_swigregister
7526 _SPSFTB_swigregister(_SPSFTB)
7527 
7528 class _SPSTF(_SPSFTB):
7529  """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> class."""
7530 
7531  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7532  __repr__ = _swig_repr
7533 
7534  def __init__(self, *args):
7535  """
7536  __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file) -> _SPSTF
7537  __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSTF
7538  """
7539  this = _IMP_atom.new__SPSTF(*args)
7540  try:
7541  self.this.append(this)
7542  except __builtin__.Exception:
7543  self.this = this
7544  __swig_destroy__ = _IMP_atom.delete__SPSTF
7545  __del__ = lambda self: None
7546 _SPSTF_swigregister = _IMP_atom._SPSTF_swigregister
7547 _SPSTF_swigregister(_SPSTF)
7548 
7549 class _SPSFT(_BDopeBase):
7550  """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> class."""
7551 
7552  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7553  __repr__ = _swig_repr
7554 
7555  def __init__(self, *args):
7556  """
7557  __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file) -> _SPSFT
7558  __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSFT
7559  """
7560  this = _IMP_atom.new__SPSFT(*args)
7561  try:
7562  self.this.append(this)
7563  except __builtin__.Exception:
7564  self.this = this
7565  __swig_destroy__ = _IMP_atom.delete__SPSFT
7566  __del__ = lambda self: None
7567 _SPSFT_swigregister = _IMP_atom._SPSFT_swigregister
7568 _SPSFT_swigregister(_SPSFT)
7569 
7570 class ProteinLigandAtomPairScore(_SPSTF):
7571  """Proxy of C++ IMP::atom::ProteinLigandAtomPairScore class."""
7572 
7573  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7574 
7575  def __init__(self, *args):
7576  """
7577  __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold) -> ProteinLigandAtomPairScore
7578  __init__(IMP::atom::ProteinLigandAtomPairScore self) -> ProteinLigandAtomPairScore
7579  __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold, TextInput data_file) -> ProteinLigandAtomPairScore
7580  """
7581  this = _IMP_atom.new_ProteinLigandAtomPairScore(*args)
7582  try:
7583  self.this.append(this)
7584  except __builtin__.Exception:
7585  self.this = this
7586 
7587  def get_maximum_distance(self):
7588  """get_maximum_distance(ProteinLigandAtomPairScore self) -> double"""
7589  return _IMP_atom.ProteinLigandAtomPairScore_get_maximum_distance(self)
7590 
7591 
7592  def __str__(self):
7593  """__str__(ProteinLigandAtomPairScore self) -> std::string"""
7594  return _IMP_atom.ProteinLigandAtomPairScore___str__(self)
7595 
7596 
7597  def __repr__(self):
7598  """__repr__(ProteinLigandAtomPairScore self) -> std::string"""
7599  return _IMP_atom.ProteinLigandAtomPairScore___repr__(self)
7600 
7601 
7602  @staticmethod
7603  def get_from(o):
7604  return _object_cast_to_ProteinLigandAtomPairScore(o)
7605 
7606  __swig_destroy__ = _IMP_atom.delete_ProteinLigandAtomPairScore
7607  __del__ = lambda self: None
7608 ProteinLigandAtomPairScore_swigregister = _IMP_atom.ProteinLigandAtomPairScore_swigregister
7609 ProteinLigandAtomPairScore_swigregister(ProteinLigandAtomPairScore)
7610 
7611 class ProteinLigandRestraint(IMP.container.PairsRestraint):
7612  """Proxy of C++ IMP::atom::ProteinLigandRestraint class."""
7613 
7614  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7615 
7616  def __init__(self, *args):
7617  """
7618  __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold) -> ProteinLigandRestraint
7619  __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand) -> ProteinLigandRestraint
7620  __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold, TextInput data_file) -> ProteinLigandRestraint
7621  """
7622  this = _IMP_atom.new_ProteinLigandRestraint(*args)
7623  try:
7624  self.this.append(this)
7625  except __builtin__.Exception:
7626  self.this = this
7627 
7628  def __str__(self):
7629  """__str__(ProteinLigandRestraint self) -> std::string"""
7630  return _IMP_atom.ProteinLigandRestraint___str__(self)
7631 
7632 
7633  def __repr__(self):
7634  """__repr__(ProteinLigandRestraint self) -> std::string"""
7635  return _IMP_atom.ProteinLigandRestraint___repr__(self)
7636 
7637 
7638  @staticmethod
7639  def get_from(o):
7640  return _object_cast_to_ProteinLigandRestraint(o)
7641 
7642  __swig_destroy__ = _IMP_atom.delete_ProteinLigandRestraint
7643  __del__ = lambda self: None
7644 ProteinLigandRestraint_swigregister = _IMP_atom.ProteinLigandRestraint_swigregister
7645 ProteinLigandRestraint_swigregister(ProteinLigandRestraint)
7646 
7647 
7649  """add_protein_ligand_score_data(Hierarchy h)"""
7650  return _IMP_atom.add_protein_ligand_score_data(h)
7651 class AtomType(IMP._Value):
7652  """Proxy of C++ IMP::Key<(8974343)> class."""
7653 
7654  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7655 
7656  def __init__(self, *args):
7657  """
7658  __init__(IMP::Key<(8974343)> self) -> AtomType
7659  __init__(IMP::Key<(8974343)> self, std::string const & c, bool is_implicit_add_permitted=True) -> AtomType
7660  __init__(IMP::Key<(8974343)> self, std::string const & c) -> AtomType
7661  __init__(IMP::Key<(8974343)> self, unsigned int i) -> AtomType
7662  """
7663  this = _IMP_atom.new_AtomType(*args)
7664  try:
7665  self.this.append(this)
7666  except __builtin__.Exception:
7667  self.this = this
7668 
7669  def add_key(sc):
7670  """add_key(std::string sc) -> unsigned int"""
7671  return _IMP_atom.AtomType_add_key(sc)
7672 
7673  add_key = staticmethod(add_key)
7674 
7675  def get_key_exists(sc):
7676  """get_key_exists(std::string sc) -> bool"""
7677  return _IMP_atom.AtomType_get_key_exists(sc)
7678 
7679  get_key_exists = staticmethod(get_key_exists)
7680 
7681  def get_string(self):
7682  """get_string(AtomType self) -> std::string const"""
7683  return _IMP_atom.AtomType_get_string(self)
7684 
7685 
7686  def __cmp__(self, o):
7687  """__cmp__(AtomType self, AtomType o) -> int"""
7688  return _IMP_atom.AtomType___cmp__(self, o)
7689 
7690 
7691  def __eq__(self, o):
7692  """__eq__(AtomType self, AtomType o) -> bool"""
7693  return _IMP_atom.AtomType___eq__(self, o)
7694 
7695 
7696  def __ne__(self, o):
7697  """__ne__(AtomType self, AtomType o) -> bool"""
7698  return _IMP_atom.AtomType___ne__(self, o)
7699 
7700 
7701  def __lt__(self, o):
7702  """__lt__(AtomType self, AtomType o) -> bool"""
7703  return _IMP_atom.AtomType___lt__(self, o)
7704 
7705 
7706  def __gt__(self, o):
7707  """__gt__(AtomType self, AtomType o) -> bool"""
7708  return _IMP_atom.AtomType___gt__(self, o)
7709 
7710 
7711  def __ge__(self, o):
7712  """__ge__(AtomType self, AtomType o) -> bool"""
7713  return _IMP_atom.AtomType___ge__(self, o)
7714 
7715 
7716  def __le__(self, o):
7717  """__le__(AtomType self, AtomType o) -> bool"""
7718  return _IMP_atom.AtomType___le__(self, o)
7719 
7720 
7721  def __hash__(self):
7722  """__hash__(AtomType self) -> std::size_t"""
7723  return _IMP_atom.AtomType___hash__(self)
7724 
7725 
7726  def show(self, *args):
7727  """
7728  show(AtomType self, _ostream out)
7729  show(AtomType self)
7730  """
7731  return _IMP_atom.AtomType_show(self, *args)
7732 
7733 
7734  def add_alias(old_key, new_name):
7735  """add_alias(AtomType old_key, std::string new_name) -> AtomType"""
7736  return _IMP_atom.AtomType_add_alias(old_key, new_name)
7737 
7738  add_alias = staticmethod(add_alias)
7739 
7740  def get_number_of_keys():
7741  """get_number_of_keys() -> unsigned int"""
7742  return _IMP_atom.AtomType_get_number_of_keys()
7743 
7744  get_number_of_keys = staticmethod(get_number_of_keys)
7745 
7746  def get_index(self):
7747  """get_index(AtomType self) -> unsigned int"""
7748  return _IMP_atom.AtomType_get_index(self)
7749 
7750 
7751  def show_all(out):
7752  """show_all(_ostream out)"""
7753  return _IMP_atom.AtomType_show_all(out)
7754 
7755  show_all = staticmethod(show_all)
7756 
7757  def get_all_strings():
7758  """get_all_strings() -> IMP::Vector< std::string >"""
7759  return _IMP_atom.AtomType_get_all_strings()
7760 
7761  get_all_strings = staticmethod(get_all_strings)
7762 
7763  def get_number_unique():
7764  """get_number_unique() -> unsigned int"""
7765  return _IMP_atom.AtomType_get_number_unique()
7766 
7767  get_number_unique = staticmethod(get_number_unique)
7768 
7769  def __str__(self):
7770  """__str__(AtomType self) -> std::string"""
7771  return _IMP_atom.AtomType___str__(self)
7772 
7773 
7774  def __repr__(self):
7775  """__repr__(AtomType self) -> std::string"""
7776  return _IMP_atom.AtomType___repr__(self)
7777 
7778  __swig_destroy__ = _IMP_atom.delete_AtomType
7779  __del__ = lambda self: None
7780 AtomType_swigregister = _IMP_atom.AtomType_swigregister
7781 AtomType_swigregister(AtomType)
7782 
7783 def AtomType_add_key(sc):
7784  """AtomType_add_key(std::string sc) -> unsigned int"""
7785  return _IMP_atom.AtomType_add_key(sc)
7786 
7787 def AtomType_get_key_exists(sc):
7788  """AtomType_get_key_exists(std::string sc) -> bool"""
7789  return _IMP_atom.AtomType_get_key_exists(sc)
7790 
7791 def AtomType_add_alias(old_key, new_name):
7792  """AtomType_add_alias(AtomType old_key, std::string new_name) -> AtomType"""
7793  return _IMP_atom.AtomType_add_alias(old_key, new_name)
7794 
7795 def AtomType_get_number_of_keys():
7796  """AtomType_get_number_of_keys() -> unsigned int"""
7797  return _IMP_atom.AtomType_get_number_of_keys()
7798 
7799 def AtomType_show_all(out):
7800  """AtomType_show_all(_ostream out)"""
7801  return _IMP_atom.AtomType_show_all(out)
7802 
7803 def AtomType_get_all_strings():
7804  """AtomType_get_all_strings() -> IMP::Vector< std::string >"""
7805  return _IMP_atom.AtomType_get_all_strings()
7806 
7807 def AtomType_get_number_unique():
7808  """AtomType_get_number_unique() -> unsigned int"""
7809  return _IMP_atom.AtomType_get_number_unique()
7810 
7811 class ResidueType(IMP._Value):
7812  """Proxy of C++ IMP::Key<(90784334)> class."""
7813 
7814  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7815 
7816  def __init__(self, *args):
7817  """
7818  __init__(IMP::Key<(90784334)> self) -> ResidueType
7819  __init__(IMP::Key<(90784334)> self, std::string const & c, bool is_implicit_add_permitted=True) -> ResidueType
7820  __init__(IMP::Key<(90784334)> self, std::string const & c) -> ResidueType
7821  __init__(IMP::Key<(90784334)> self, unsigned int i) -> ResidueType
7822  """
7823  this = _IMP_atom.new_ResidueType(*args)
7824  try:
7825  self.this.append(this)
7826  except __builtin__.Exception:
7827  self.this = this
7828 
7829  def add_key(sc):
7830  """add_key(std::string sc) -> unsigned int"""
7831  return _IMP_atom.ResidueType_add_key(sc)
7832 
7833  add_key = staticmethod(add_key)
7834 
7835  def get_key_exists(sc):
7836  """get_key_exists(std::string sc) -> bool"""
7837  return _IMP_atom.ResidueType_get_key_exists(sc)
7838 
7839  get_key_exists = staticmethod(get_key_exists)
7840 
7841  def get_string(self):
7842  """get_string(ResidueType self) -> std::string const"""
7843  return _IMP_atom.ResidueType_get_string(self)
7844 
7845 
7846  def __cmp__(self, o):
7847  """__cmp__(ResidueType self, ResidueType o) -> int"""
7848  return _IMP_atom.ResidueType___cmp__(self, o)
7849 
7850 
7851  def __eq__(self, o):
7852  """__eq__(ResidueType self, ResidueType o) -> bool"""
7853  return _IMP_atom.ResidueType___eq__(self, o)
7854 
7855 
7856  def __ne__(self, o):
7857  """__ne__(ResidueType self, ResidueType o) -> bool"""
7858  return _IMP_atom.ResidueType___ne__(self, o)
7859 
7860 
7861  def __lt__(self, o):
7862  """__lt__(ResidueType self, ResidueType o) -> bool"""
7863  return _IMP_atom.ResidueType___lt__(self, o)
7864 
7865 
7866  def __gt__(self, o):
7867  """__gt__(ResidueType self, ResidueType o) -> bool"""
7868  return _IMP_atom.ResidueType___gt__(self, o)
7869 
7870 
7871  def __ge__(self, o):
7872  """__ge__(ResidueType self, ResidueType o) -> bool"""
7873  return _IMP_atom.ResidueType___ge__(self, o)
7874 
7875 
7876  def __le__(self, o):
7877  """__le__(ResidueType self, ResidueType o) -> bool"""
7878  return _IMP_atom.ResidueType___le__(self, o)
7879 
7880 
7881  def __hash__(self):
7882  """__hash__(ResidueType self) -> std::size_t"""
7883  return _IMP_atom.ResidueType___hash__(self)
7884 
7885 
7886  def show(self, *args):
7887  """
7888  show(ResidueType self, _ostream out)
7889  show(ResidueType self)
7890  """
7891  return _IMP_atom.ResidueType_show(self, *args)
7892 
7893 
7894  def add_alias(old_key, new_name):
7895  """add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
7896  return _IMP_atom.ResidueType_add_alias(old_key, new_name)
7897 
7898  add_alias = staticmethod(add_alias)
7899 
7900  def get_number_of_keys():
7901  """get_number_of_keys() -> unsigned int"""
7902  return _IMP_atom.ResidueType_get_number_of_keys()
7903 
7904  get_number_of_keys = staticmethod(get_number_of_keys)
7905 
7906  def get_index(self):
7907  """get_index(ResidueType self) -> unsigned int"""
7908  return _IMP_atom.ResidueType_get_index(self)
7909 
7910 
7911  def show_all(out):
7912  """show_all(_ostream out)"""
7913  return _IMP_atom.ResidueType_show_all(out)
7914 
7915  show_all = staticmethod(show_all)
7916 
7917  def get_all_strings():
7918  """get_all_strings() -> IMP::Vector< std::string >"""
7919  return _IMP_atom.ResidueType_get_all_strings()
7920 
7921  get_all_strings = staticmethod(get_all_strings)
7922 
7923  def get_number_unique():
7924  """get_number_unique() -> unsigned int"""
7925  return _IMP_atom.ResidueType_get_number_unique()
7926 
7927  get_number_unique = staticmethod(get_number_unique)
7928 
7929  def __str__(self):
7930  """__str__(ResidueType self) -> std::string"""
7931  return _IMP_atom.ResidueType___str__(self)
7932 
7933 
7934  def __repr__(self):
7935  """__repr__(ResidueType self) -> std::string"""
7936  return _IMP_atom.ResidueType___repr__(self)
7937 
7938  __swig_destroy__ = _IMP_atom.delete_ResidueType
7939  __del__ = lambda self: None
7940 ResidueType_swigregister = _IMP_atom.ResidueType_swigregister
7941 ResidueType_swigregister(ResidueType)
7942 
7943 def ResidueType_add_key(sc):
7944  """ResidueType_add_key(std::string sc) -> unsigned int"""
7945  return _IMP_atom.ResidueType_add_key(sc)
7946 
7947 def ResidueType_get_key_exists(sc):
7948  """ResidueType_get_key_exists(std::string sc) -> bool"""
7949  return _IMP_atom.ResidueType_get_key_exists(sc)
7950 
7951 def ResidueType_add_alias(old_key, new_name):
7952  """ResidueType_add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
7953  return _IMP_atom.ResidueType_add_alias(old_key, new_name)
7954 
7955 def ResidueType_get_number_of_keys():
7956  """ResidueType_get_number_of_keys() -> unsigned int"""
7957  return _IMP_atom.ResidueType_get_number_of_keys()
7958 
7959 def ResidueType_show_all(out):
7960  """ResidueType_show_all(_ostream out)"""
7961  return _IMP_atom.ResidueType_show_all(out)
7962 
7963 def ResidueType_get_all_strings():
7964  """ResidueType_get_all_strings() -> IMP::Vector< std::string >"""
7965  return _IMP_atom.ResidueType_get_all_strings()
7966 
7967 def ResidueType_get_number_unique():
7968  """ResidueType_get_number_unique() -> unsigned int"""
7969  return _IMP_atom.ResidueType_get_number_unique()
7970 
7971 class ChainType(IMP._Value):
7972  """Proxy of C++ IMP::Key<(90784336)> class."""
7973 
7974  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
7975 
7976  def __init__(self, *args):
7977  """
7978  __init__(IMP::Key<(90784336)> self) -> ChainType
7979  __init__(IMP::Key<(90784336)> self, std::string const & c, bool is_implicit_add_permitted=True) -> ChainType
7980  __init__(IMP::Key<(90784336)> self, std::string const & c) -> ChainType
7981  __init__(IMP::Key<(90784336)> self, unsigned int i) -> ChainType
7982  """
7983  this = _IMP_atom.new_ChainType(*args)
7984  try:
7985  self.this.append(this)
7986  except __builtin__.Exception:
7987  self.this = this
7988 
7989  def add_key(sc):
7990  """add_key(std::string sc) -> unsigned int"""
7991  return _IMP_atom.ChainType_add_key(sc)
7992 
7993  add_key = staticmethod(add_key)
7994 
7995  def get_key_exists(sc):
7996  """get_key_exists(std::string sc) -> bool"""
7997  return _IMP_atom.ChainType_get_key_exists(sc)
7998 
7999  get_key_exists = staticmethod(get_key_exists)
8000 
8001  def get_string(self):
8002  """get_string(ChainType self) -> std::string const"""
8003  return _IMP_atom.ChainType_get_string(self)
8004 
8005 
8006  def __cmp__(self, o):
8007  """__cmp__(ChainType self, ChainType o) -> int"""
8008  return _IMP_atom.ChainType___cmp__(self, o)
8009 
8010 
8011  def __eq__(self, o):
8012  """__eq__(ChainType self, ChainType o) -> bool"""
8013  return _IMP_atom.ChainType___eq__(self, o)
8014 
8015 
8016  def __ne__(self, o):
8017  """__ne__(ChainType self, ChainType o) -> bool"""
8018  return _IMP_atom.ChainType___ne__(self, o)
8019 
8020 
8021  def __lt__(self, o):
8022  """__lt__(ChainType self, ChainType o) -> bool"""
8023  return _IMP_atom.ChainType___lt__(self, o)
8024 
8025 
8026  def __gt__(self, o):
8027  """__gt__(ChainType self, ChainType o) -> bool"""
8028  return _IMP_atom.ChainType___gt__(self, o)
8029 
8030 
8031  def __ge__(self, o):
8032  """__ge__(ChainType self, ChainType o) -> bool"""
8033  return _IMP_atom.ChainType___ge__(self, o)
8034 
8035 
8036  def __le__(self, o):
8037  """__le__(ChainType self, ChainType o) -> bool"""
8038  return _IMP_atom.ChainType___le__(self, o)
8039 
8040 
8041  def __hash__(self):
8042  """__hash__(ChainType self) -> std::size_t"""
8043  return _IMP_atom.ChainType___hash__(self)
8044 
8045 
8046  def show(self, *args):
8047  """
8048  show(ChainType self, _ostream out)
8049  show(ChainType self)
8050  """
8051  return _IMP_atom.ChainType_show(self, *args)
8052 
8053 
8054  def add_alias(old_key, new_name):
8055  """add_alias(ChainType old_key, std::string new_name) -> ChainType"""
8056  return _IMP_atom.ChainType_add_alias(old_key, new_name)
8057 
8058  add_alias = staticmethod(add_alias)
8059 
8060  def get_number_of_keys():
8061  """get_number_of_keys() -> unsigned int"""
8062  return _IMP_atom.ChainType_get_number_of_keys()
8063 
8064  get_number_of_keys = staticmethod(get_number_of_keys)
8065 
8066  def get_index(self):
8067  """get_index(ChainType self) -> unsigned int"""
8068  return _IMP_atom.ChainType_get_index(self)
8069 
8070 
8071  def show_all(out):
8072  """show_all(_ostream out)"""
8073  return _IMP_atom.ChainType_show_all(out)
8074 
8075  show_all = staticmethod(show_all)
8076 
8077  def get_all_strings():
8078  """get_all_strings() -> IMP::Vector< std::string >"""
8079  return _IMP_atom.ChainType_get_all_strings()
8080 
8081  get_all_strings = staticmethod(get_all_strings)
8082 
8083  def get_number_unique():
8084  """get_number_unique() -> unsigned int"""
8085  return _IMP_atom.ChainType_get_number_unique()
8086 
8087  get_number_unique = staticmethod(get_number_unique)
8088 
8089  def __str__(self):
8090  """__str__(ChainType self) -> std::string"""
8091  return _IMP_atom.ChainType___str__(self)
8092 
8093 
8094  def __repr__(self):
8095  """__repr__(ChainType self) -> std::string"""
8096  return _IMP_atom.ChainType___repr__(self)
8097 
8098  __swig_destroy__ = _IMP_atom.delete_ChainType
8099  __del__ = lambda self: None
8100 ChainType_swigregister = _IMP_atom.ChainType_swigregister
8101 ChainType_swigregister(ChainType)
8102 
8103 def ChainType_add_key(sc):
8104  """ChainType_add_key(std::string sc) -> unsigned int"""
8105  return _IMP_atom.ChainType_add_key(sc)
8106 
8107 def ChainType_get_key_exists(sc):
8108  """ChainType_get_key_exists(std::string sc) -> bool"""
8109  return _IMP_atom.ChainType_get_key_exists(sc)
8110 
8111 def ChainType_add_alias(old_key, new_name):
8112  """ChainType_add_alias(ChainType old_key, std::string new_name) -> ChainType"""
8113  return _IMP_atom.ChainType_add_alias(old_key, new_name)
8114 
8115 def ChainType_get_number_of_keys():
8116  """ChainType_get_number_of_keys() -> unsigned int"""
8117  return _IMP_atom.ChainType_get_number_of_keys()
8118 
8119 def ChainType_show_all(out):
8120  """ChainType_show_all(_ostream out)"""
8121  return _IMP_atom.ChainType_show_all(out)
8122 
8123 def ChainType_get_all_strings():
8124  """ChainType_get_all_strings() -> IMP::Vector< std::string >"""
8125  return _IMP_atom.ChainType_get_all_strings()
8126 
8127 def ChainType_get_number_unique():
8128  """ChainType_get_number_unique() -> unsigned int"""
8129  return _IMP_atom.ChainType_get_number_unique()
8130 
8131 UNKNOWN_ELEMENT = _IMP_atom.UNKNOWN_ELEMENT
8132 OH = _IMP_atom.OH
8133 H2O = _IMP_atom.H2O
8134 H = _IMP_atom.H
8135 He = _IMP_atom.He
8136 Li = _IMP_atom.Li
8137 Be = _IMP_atom.Be
8138 B = _IMP_atom.B
8139 C = _IMP_atom.C
8140 N = _IMP_atom.N
8141 O = _IMP_atom.O
8142 F = _IMP_atom.F
8143 Ne = _IMP_atom.Ne
8144 Na = _IMP_atom.Na
8145 Mg = _IMP_atom.Mg
8146 Al = _IMP_atom.Al
8147 Si = _IMP_atom.Si
8148 P = _IMP_atom.P
8149 S = _IMP_atom.S
8150 Cl = _IMP_atom.Cl
8151 Ar = _IMP_atom.Ar
8152 K = _IMP_atom.K
8153 Ca = _IMP_atom.Ca
8154 Sc = _IMP_atom.Sc
8155 Ti = _IMP_atom.Ti
8156 V = _IMP_atom.V
8157 Cr = _IMP_atom.Cr
8158 Mn = _IMP_atom.Mn
8159 Fe = _IMP_atom.Fe
8160 Co = _IMP_atom.Co
8161 Ni = _IMP_atom.Ni
8162 Cu = _IMP_atom.Cu
8163 Zn = _IMP_atom.Zn
8164 Ga = _IMP_atom.Ga
8165 Ge = _IMP_atom.Ge
8166 As = _IMP_atom.As
8167 Se = _IMP_atom.Se
8168 Br = _IMP_atom.Br
8169 Kr = _IMP_atom.Kr
8170 Rb = _IMP_atom.Rb
8171 Sr = _IMP_atom.Sr
8172 Y = _IMP_atom.Y
8173 Zr = _IMP_atom.Zr
8174 Nb = _IMP_atom.Nb
8175 Mo = _IMP_atom.Mo
8176 Tc = _IMP_atom.Tc
8177 Ru = _IMP_atom.Ru
8178 Rh = _IMP_atom.Rh
8179 Pd = _IMP_atom.Pd
8180 Ag = _IMP_atom.Ag
8181 Cd = _IMP_atom.Cd
8182 In = _IMP_atom.In
8183 Sn = _IMP_atom.Sn
8184 Sb = _IMP_atom.Sb
8185 Te = _IMP_atom.Te
8186 I = _IMP_atom.I
8187 Xe = _IMP_atom.Xe
8188 Cs = _IMP_atom.Cs
8189 Ba = _IMP_atom.Ba
8190 La = _IMP_atom.La
8191 Ce = _IMP_atom.Ce
8192 Pr = _IMP_atom.Pr
8193 Nd = _IMP_atom.Nd
8194 Pm = _IMP_atom.Pm
8195 Sm = _IMP_atom.Sm
8196 Eu = _IMP_atom.Eu
8197 Gd = _IMP_atom.Gd
8198 Tb = _IMP_atom.Tb
8199 Dy = _IMP_atom.Dy
8200 Ho = _IMP_atom.Ho
8201 Er = _IMP_atom.Er
8202 Tm = _IMP_atom.Tm
8203 Yb = _IMP_atom.Yb
8204 Lu = _IMP_atom.Lu
8205 Hf = _IMP_atom.Hf
8206 Ta = _IMP_atom.Ta
8207 W = _IMP_atom.W
8208 Re = _IMP_atom.Re
8209 Os = _IMP_atom.Os
8210 Ir = _IMP_atom.Ir
8211 Pt = _IMP_atom.Pt
8212 Au = _IMP_atom.Au
8213 Hg = _IMP_atom.Hg
8214 Tl = _IMP_atom.Tl
8215 Pb = _IMP_atom.Pb
8216 Bi = _IMP_atom.Bi
8217 Po = _IMP_atom.Po
8218 At = _IMP_atom.At
8219 Rn = _IMP_atom.Rn
8220 Fr = _IMP_atom.Fr
8221 Ra = _IMP_atom.Ra
8222 Ac = _IMP_atom.Ac
8223 Th = _IMP_atom.Th
8224 Pa = _IMP_atom.Pa
8225 U = _IMP_atom.U
8226 Np = _IMP_atom.Np
8227 Pu = _IMP_atom.Pu
8228 Am = _IMP_atom.Am
8229 Cm = _IMP_atom.Cm
8230 Bk = _IMP_atom.Bk
8231 Cf = _IMP_atom.Cf
8232 Es = _IMP_atom.Es
8233 Fm = _IMP_atom.Fm
8234 Md = _IMP_atom.Md
8235 No = _IMP_atom.No
8236 Lr = _IMP_atom.Lr
8237 Db = _IMP_atom.Db
8238 Jl = _IMP_atom.Jl
8239 Rf = _IMP_atom.Rf
8240 NUMBER_OF_ELEMENTS = _IMP_atom.NUMBER_OF_ELEMENTS
8241 
8242 def hash_value(e):
8243  """hash_value(IMP::atom::Element e) -> size_t"""
8244  return _IMP_atom.hash_value(e)
8245 class ElementTable(object):
8246  """Proxy of C++ IMP::atom::ElementTable class."""
8247 
8248  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
8249  __repr__ = _swig_repr
8250 
8251  def __init__(self):
8252  """__init__(IMP::atom::ElementTable self) -> ElementTable"""
8253  this = _IMP_atom.new_ElementTable()
8254  try:
8255  self.this.append(this)
8256  except __builtin__.Exception:
8257  self.this = this
8258 
8259  def get_element(self, s):
8260  """get_element(ElementTable self, std::string const & s) -> IMP::atom::Element"""
8261  return _IMP_atom.ElementTable_get_element(self, s)
8262 
8263 
8264  def get_name(self, e):
8265  """get_name(ElementTable self, IMP::atom::Element e) -> std::string"""
8266  return _IMP_atom.ElementTable_get_name(self, e)
8267 
8268 
8269  def get_mass(self, e):
8270  """get_mass(ElementTable self, IMP::atom::Element e) -> IMP::Float"""
8271  return _IMP_atom.ElementTable_get_mass(self, e)
8272 
8273  __swig_destroy__ = _IMP_atom.delete_ElementTable
8274  __del__ = lambda self: None
8275 ElementTable_swigregister = _IMP_atom.ElementTable_swigregister
8276 ElementTable_swigregister(ElementTable)
8277 
8278 
8279 def get_element_table():
8280  """get_element_table() -> ElementTable"""
8281  return _IMP_atom.get_element_table()
8282 class Atom(Hierarchy):
8283  """Proxy of C++ IMP::atom::Atom class."""
8284 
8285  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
8286 
8287  def __init__(self, *args):
8288  """
8289  __init__(IMP::atom::Atom self) -> Atom
8290  __init__(IMP::atom::Atom self, Model m, ParticleIndex id) -> Atom
8291  __init__(IMP::atom::Atom self, _ParticleAdaptor d) -> Atom
8292  """
8293  this = _IMP_atom.new_Atom(*args)
8294  try:
8295  self.this.append(this)
8296  except __builtin__.Exception:
8297  self.this = this
8298 
8299  def show(self, *args):
8300  """
8301  show(Atom self, _ostream out)
8302  show(Atom self)
8303  """
8304  return _IMP_atom.Atom_show(self, *args)
8305 
8306 
8307  def setup_particle(*args):
8308  """
8309  setup_particle(Model m, ParticleIndex pi, Atom other) -> Atom
8310  setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
8311  setup_particle(Model m, ParticleIndex pi, AtomType atom_type) -> Atom
8312  setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
8313  """
8314  return _IMP_atom.Atom_setup_particle(*args)
8315 
8316  setup_particle = staticmethod(setup_particle)
8317 
8318  def get_is_setup(*args):
8319  """
8320  get_is_setup(_ParticleAdaptor p) -> bool
8321  get_is_setup(Model m, ParticleIndex pi) -> bool
8322  """
8323  return _IMP_atom.Atom_get_is_setup(*args)
8324 
8325  get_is_setup = staticmethod(get_is_setup)
8326 
8327  def get_atom_type(self):
8328  """get_atom_type(Atom self) -> AtomType"""
8329  return _IMP_atom.Atom_get_atom_type(self)
8330 
8331 
8332  def set_atom_type(self, t):
8333  """set_atom_type(Atom self, AtomType t)"""
8334  return _IMP_atom.Atom_set_atom_type(self, t)
8335 
8336 
8337  def get_element(self):
8338  """get_element(Atom self) -> IMP::atom::Element"""
8339  return _IMP_atom.Atom_get_element(self)
8340 
8341 
8342  def set_element(self, e):
8343  """set_element(Atom self, IMP::atom::Element e)"""
8344  return _IMP_atom.Atom_set_element(self, e)
8345 
8346 
8347  def get_occupancy(self):
8348  """get_occupancy(Atom self) -> double"""
8349  return _IMP_atom.Atom_get_occupancy(self)
8350 
8351 
8352  def set_occupancy(self, occupancy):
8353  """set_occupancy(Atom self, double occupancy)"""
8354  return _IMP_atom.Atom_set_occupancy(self, occupancy)
8355 
8356 
8357  def get_temperature_factor(self):
8358  """get_temperature_factor(Atom self) -> double"""
8359  return _IMP_atom.Atom_get_temperature_factor(self)
8360 
8361 
8362  def set_temperature_factor(self, tempFactor):
8363  """set_temperature_factor(Atom self, double tempFactor)"""
8364  return _IMP_atom.Atom_set_temperature_factor(self, tempFactor)
8365 
8366 
8367  def get_input_index(self):
8368  """get_input_index(Atom self) -> IMP::Int"""
8369  return _IMP_atom.Atom_get_input_index(self)
8370 
8371 
8372  def set_input_index(self, t):
8373  """set_input_index(Atom self, IMP::Int t)"""
8374  return _IMP_atom.Atom_set_input_index(self, t)
8375 
8376 
8377  def get_atom_type_key():
8378  """get_atom_type_key() -> IntKey"""
8379  return _IMP_atom.Atom_get_atom_type_key()
8380 
8381  get_atom_type_key = staticmethod(get_atom_type_key)
8382 
8383  def get_element_key():
8384  """get_element_key() -> IntKey"""
8385  return _IMP_atom.Atom_get_element_key()
8386 
8387  get_element_key = staticmethod(get_element_key)
8388 
8389  def get_input_index_key():
8390  """get_input_index_key() -> IntKey"""
8391  return _IMP_atom.Atom_get_input_index_key()
8392 
8393  get_input_index_key = staticmethod(get_input_index_key)
8394 
8395  def get_occupancy_key():
8396  """get_occupancy_key() -> FloatKey"""
8397  return _IMP_atom.Atom_get_occupancy_key()
8398 
8399  get_occupancy_key = staticmethod(get_occupancy_key)
8400 
8401  def get_temperature_factor_key():
8402  """get_temperature_factor_key() -> FloatKey"""
8403  return _IMP_atom.Atom_get_temperature_factor_key()
8404 
8405  get_temperature_factor_key = staticmethod(get_temperature_factor_key)
8406 
8407  def add_attribute(self, *args):
8408  """
8409  add_attribute(Atom self, FloatKey k, IMP::Float v, bool opt)
8410  add_attribute(Atom self, FloatKey a0, IMP::Float a1)
8411  add_attribute(Atom self, IntKey a0, IMP::Int a1)
8412  add_attribute(Atom self, StringKey a0, IMP::String a1)
8413  add_attribute(Atom self, ParticleIndexKey a0, Particle a1)
8414  add_attribute(Atom self, ObjectKey a0, Object a1)
8415  """
8416  return _IMP_atom.Atom_add_attribute(self, *args)
8417 
8418 
8419  def get_value(self, *args):
8420  """
8421  get_value(Atom self, FloatKey a0) -> IMP::Float
8422  get_value(Atom self, IntKey a0) -> IMP::Int
8423  get_value(Atom self, StringKey a0) -> IMP::String
8424  get_value(Atom self, ParticleIndexKey a0) -> Particle
8425  get_value(Atom self, ObjectKey a0) -> Object
8426  """
8427  return _IMP_atom.Atom_get_value(self, *args)
8428 
8429 
8430  def set_value(self, *args):
8431  """
8432  set_value(Atom self, FloatKey a0, IMP::Float a1)
8433  set_value(Atom self, IntKey a0, IMP::Int a1)
8434  set_value(Atom self, StringKey a0, IMP::String a1)
8435  set_value(Atom self, ParticleIndexKey a0, Particle a1)
8436  set_value(Atom self, ObjectKey a0, Object a1)
8437  """
8438  return _IMP_atom.Atom_set_value(self, *args)
8439 
8440 
8441  def remove_attribute(self, *args):
8442  """
8443  remove_attribute(Atom self, FloatKey a0)
8444  remove_attribute(Atom self, IntKey a0)
8445  remove_attribute(Atom self, StringKey a0)
8446  remove_attribute(Atom self, ParticleIndexKey a0)
8447  remove_attribute(Atom self, ObjectKey a0)
8448  """
8449  return _IMP_atom.Atom_remove_attribute(self, *args)
8450 
8451 
8452  def has_attribute(self, *args):
8453  """
8454  has_attribute(Atom self, FloatKey a0) -> bool
8455  has_attribute(Atom self, IntKey a0) -> bool
8456  has_attribute(Atom self, StringKey a0) -> bool
8457  has_attribute(Atom self, ParticleIndexKey a0) -> bool
8458  has_attribute(Atom self, ObjectKey a0) -> bool
8459  """
8460  return _IMP_atom.Atom_has_attribute(self, *args)
8461 
8462 
8463  def get_derivative(self, a0):
8464  """get_derivative(Atom self, FloatKey a0) -> double"""
8465  return _IMP_atom.Atom_get_derivative(self, a0)
8466 
8467 
8468  def get_name(self):
8469  """get_name(Atom self) -> std::string"""
8470  return _IMP_atom.Atom_get_name(self)
8471 
8472 
8473  def clear_caches(self):
8474  """clear_caches(Atom self)"""
8475  return _IMP_atom.Atom_clear_caches(self)
8476 
8477 
8478  def set_name(self, a0):
8479  """set_name(Atom self, std::string a0)"""
8480  return _IMP_atom.Atom_set_name(self, a0)
8481 
8482 
8483  def set_check_level(self, a0):
8484  """set_check_level(Atom self, IMP::CheckLevel a0)"""
8485  return _IMP_atom.Atom_set_check_level(self, a0)
8486 
8487 
8488  def add_to_derivative(self, a0, a1, a2):
8489  """add_to_derivative(Atom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
8490  return _IMP_atom.Atom_add_to_derivative(self, a0, a1, a2)
8491 
8492 
8493  def set_is_optimized(self, a0, a1):
8494  """set_is_optimized(Atom self, FloatKey a0, bool a1)"""
8495  return _IMP_atom.Atom_set_is_optimized(self, a0, a1)
8496 
8497 
8498  def get_is_optimized(self, a0):
8499  """get_is_optimized(Atom self, FloatKey a0) -> bool"""
8500  return _IMP_atom.Atom_get_is_optimized(self, a0)
8501 
8502 
8503  def get_check_level(self):
8504  """get_check_level(Atom self) -> IMP::CheckLevel"""
8505  return _IMP_atom.Atom_get_check_level(self)
8506 
8507 
8508  def __eq__(self, *args):
8509  """
8510  __eq__(Atom self, Atom o) -> bool
8511  __eq__(Atom self, Particle d) -> bool
8512  """
8513  return _IMP_atom.Atom___eq__(self, *args)
8514 
8515 
8516  def __ne__(self, *args):
8517  """
8518  __ne__(Atom self, Atom o) -> bool
8519  __ne__(Atom self, Particle d) -> bool
8520  """
8521  return _IMP_atom.Atom___ne__(self, *args)
8522 
8523 
8524  def __le__(self, *args):
8525  """
8526  __le__(Atom self, Atom o) -> bool
8527  __le__(Atom self, Particle d) -> bool
8528  """
8529  return _IMP_atom.Atom___le__(self, *args)
8530 
8531 
8532  def __lt__(self, *args):
8533  """
8534  __lt__(Atom self, Atom o) -> bool
8535  __lt__(Atom self, Particle d) -> bool
8536  """
8537  return _IMP_atom.Atom___lt__(self, *args)
8538 
8539 
8540  def __ge__(self, *args):
8541  """
8542  __ge__(Atom self, Atom o) -> bool
8543  __ge__(Atom self, Particle d) -> bool
8544  """
8545  return _IMP_atom.Atom___ge__(self, *args)
8546 
8547 
8548  def __gt__(self, *args):
8549  """
8550  __gt__(Atom self, Atom o) -> bool
8551  __gt__(Atom self, Particle d) -> bool
8552  """
8553  return _IMP_atom.Atom___gt__(self, *args)
8554 
8555 
8556  def __hash__(self):
8557  """__hash__(Atom self) -> std::size_t"""
8558  return _IMP_atom.Atom___hash__(self)
8559 
8560 
8561  def __str__(self):
8562  """__str__(Atom self) -> std::string"""
8563  return _IMP_atom.Atom___str__(self)
8564 
8565 
8566  def __repr__(self):
8567  """__repr__(Atom self) -> std::string"""
8568  return _IMP_atom.Atom___repr__(self)
8569 
8570  __swig_destroy__ = _IMP_atom.delete_Atom
8571  __del__ = lambda self: None
8572 Atom_swigregister = _IMP_atom.Atom_swigregister
8573 Atom_swigregister(Atom)
8574 AT_UNKNOWN = cvar.AT_UNKNOWN
8575 AT_N = cvar.AT_N
8576 AT_CA = cvar.AT_CA
8577 AT_C = cvar.AT_C
8578 AT_O = cvar.AT_O
8579 AT_H = cvar.AT_H
8580 AT_H1 = cvar.AT_H1
8581 AT_H2 = cvar.AT_H2
8582 AT_H3 = cvar.AT_H3
8583 AT_HA = cvar.AT_HA
8584 AT_HA1 = cvar.AT_HA1
8585 AT_HA2 = cvar.AT_HA2
8586 AT_HA3 = cvar.AT_HA3
8587 AT_CB = cvar.AT_CB
8588 AT_HB = cvar.AT_HB
8589 AT_HB1 = cvar.AT_HB1
8590 AT_HB2 = cvar.AT_HB2
8591 AT_HB3 = cvar.AT_HB3
8592 AT_OXT = cvar.AT_OXT
8593 AT_CH3 = cvar.AT_CH3
8594 AT_CH = cvar.AT_CH
8595 AT_CG = cvar.AT_CG
8596 AT_CG1 = cvar.AT_CG1
8597 AT_CG2 = cvar.AT_CG2
8598 AT_HG = cvar.AT_HG
8599 AT_HG1 = cvar.AT_HG1
8600 AT_HG2 = cvar.AT_HG2
8601 AT_HG3 = cvar.AT_HG3
8602 AT_HG11 = cvar.AT_HG11
8603 AT_HG21 = cvar.AT_HG21
8604 AT_HG31 = cvar.AT_HG31
8605 AT_HG12 = cvar.AT_HG12
8606 AT_HG13 = cvar.AT_HG13
8607 AT_HG22 = cvar.AT_HG22
8608 AT_HG23 = cvar.AT_HG23
8609 AT_HG32 = cvar.AT_HG32
8610 AT_OG = cvar.AT_OG
8611 AT_OG1 = cvar.AT_OG1
8612 AT_SG = cvar.AT_SG
8613 AT_CD = cvar.AT_CD
8614 AT_CD1 = cvar.AT_CD1
8615 AT_CD2 = cvar.AT_CD2
8616 AT_HD = cvar.AT_HD
8617 AT_HD1 = cvar.AT_HD1
8618 AT_HD2 = cvar.AT_HD2
8619 AT_HD3 = cvar.AT_HD3
8620 AT_HD11 = cvar.AT_HD11
8621 AT_HD21 = cvar.AT_HD21
8622 AT_HD31 = cvar.AT_HD31
8623 AT_HD12 = cvar.AT_HD12
8624 AT_HD13 = cvar.AT_HD13
8625 AT_HD22 = cvar.AT_HD22
8626 AT_HD23 = cvar.AT_HD23
8627 AT_HD32 = cvar.AT_HD32
8628 AT_SD = cvar.AT_SD
8629 AT_OD1 = cvar.AT_OD1
8630 AT_OD2 = cvar.AT_OD2
8631 AT_ND1 = cvar.AT_ND1
8632 AT_ND2 = cvar.AT_ND2
8633 AT_CE = cvar.AT_CE
8634 AT_CE1 = cvar.AT_CE1
8635 AT_CE2 = cvar.AT_CE2
8636 AT_CE3 = cvar.AT_CE3
8637 AT_HE = cvar.AT_HE
8638 AT_HE1 = cvar.AT_HE1
8639 AT_HE2 = cvar.AT_HE2
8640 AT_HE3 = cvar.AT_HE3
8641 AT_HE21 = cvar.AT_HE21
8642 AT_HE22 = cvar.AT_HE22
8643 AT_OE1 = cvar.AT_OE1
8644 AT_OE2 = cvar.AT_OE2
8645 AT_NE = cvar.AT_NE
8646 AT_NE1 = cvar.AT_NE1
8647 AT_NE2 = cvar.AT_NE2
8648 AT_CZ = cvar.AT_CZ
8649 AT_CZ2 = cvar.AT_CZ2
8650 AT_CZ3 = cvar.AT_CZ3
8651 AT_NZ = cvar.AT_NZ
8652 AT_HZ = cvar.AT_HZ
8653 AT_HZ1 = cvar.AT_HZ1
8654 AT_HZ2 = cvar.AT_HZ2
8655 AT_HZ3 = cvar.AT_HZ3
8656 AT_CH2 = cvar.AT_CH2
8657 AT_NH1 = cvar.AT_NH1
8658 AT_NH2 = cvar.AT_NH2
8659 AT_OH = cvar.AT_OH
8660 AT_HH = cvar.AT_HH
8661 AT_HH11 = cvar.AT_HH11
8662 AT_HH21 = cvar.AT_HH21
8663 AT_HH2 = cvar.AT_HH2
8664 AT_HH12 = cvar.AT_HH12
8665 AT_HH22 = cvar.AT_HH22
8666 AT_HH13 = cvar.AT_HH13
8667 AT_HH23 = cvar.AT_HH23
8668 AT_HH33 = cvar.AT_HH33
8669 AT_P = cvar.AT_P
8670 AT_OP1 = cvar.AT_OP1
8671 AT_OP2 = cvar.AT_OP2
8672 AT_OP3 = cvar.AT_OP3
8673 AT_O5p = cvar.AT_O5p
8674 AT_C5p = cvar.AT_C5p
8675 AT_H5p = cvar.AT_H5p
8676 AT_H5pp = cvar.AT_H5pp
8677 AT_C4p = cvar.AT_C4p
8678 AT_H4p = cvar.AT_H4p
8679 AT_O4p = cvar.AT_O4p
8680 AT_C1p = cvar.AT_C1p
8681 AT_H1p = cvar.AT_H1p
8682 AT_C3p = cvar.AT_C3p
8683 AT_H3p = cvar.AT_H3p
8684 AT_O3p = cvar.AT_O3p
8685 AT_C2p = cvar.AT_C2p
8686 AT_H2p = cvar.AT_H2p
8687 AT_H2pp = cvar.AT_H2pp
8688 AT_O2p = cvar.AT_O2p
8689 AT_HO2p = cvar.AT_HO2p
8690 AT_N9 = cvar.AT_N9
8691 AT_C8 = cvar.AT_C8
8692 AT_H8 = cvar.AT_H8
8693 AT_N7 = cvar.AT_N7
8694 AT_C5 = cvar.AT_C5
8695 AT_C4 = cvar.AT_C4
8696 AT_N3 = cvar.AT_N3
8697 AT_C2 = cvar.AT_C2
8698 AT_N1 = cvar.AT_N1
8699 AT_C6 = cvar.AT_C6
8700 AT_N6 = cvar.AT_N6
8701 AT_H61 = cvar.AT_H61
8702 AT_H62 = cvar.AT_H62
8703 AT_O6 = cvar.AT_O6
8704 AT_N2 = cvar.AT_N2
8705 AT_NT = cvar.AT_NT
8706 AT_H21 = cvar.AT_H21
8707 AT_H22 = cvar.AT_H22
8708 AT_H6 = cvar.AT_H6
8709 AT_H5 = cvar.AT_H5
8710 AT_O2 = cvar.AT_O2
8711 AT_N4 = cvar.AT_N4
8712 AT_H41 = cvar.AT_H41
8713 AT_H42 = cvar.AT_H42
8714 AT_O4 = cvar.AT_O4
8715 AT_C7 = cvar.AT_C7
8716 AT_H71 = cvar.AT_H71
8717 AT_H72 = cvar.AT_H72
8718 AT_H73 = cvar.AT_H73
8719 AT_O1A = cvar.AT_O1A
8720 AT_O2A = cvar.AT_O2A
8721 AT_O3A = cvar.AT_O3A
8722 AT_O1B = cvar.AT_O1B
8723 AT_O2B = cvar.AT_O2B
8724 AT_O3B = cvar.AT_O3B
8725 
8726 def Atom_setup_particle(*args):
8727  """
8728  setup_particle(Model m, ParticleIndex pi, Atom other) -> Atom
8729  setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
8730  setup_particle(Model m, ParticleIndex pi, AtomType atom_type) -> Atom
8731  Atom_setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
8732  """
8733  return _IMP_atom.Atom_setup_particle(*args)
8734 
8735 def Atom_get_is_setup(*args):
8736  """
8737  get_is_setup(_ParticleAdaptor p) -> bool
8738  Atom_get_is_setup(Model m, ParticleIndex pi) -> bool
8739  """
8740  return _IMP_atom.Atom_get_is_setup(*args)
8741 
8742 def Atom_get_atom_type_key():
8743  """Atom_get_atom_type_key() -> IntKey"""
8744  return _IMP_atom.Atom_get_atom_type_key()
8745 
8746 def Atom_get_element_key():
8747  """Atom_get_element_key() -> IntKey"""
8748  return _IMP_atom.Atom_get_element_key()
8749 
8750 def Atom_get_input_index_key():
8751  """Atom_get_input_index_key() -> IntKey"""
8752  return _IMP_atom.Atom_get_input_index_key()
8753 
8754 def Atom_get_occupancy_key():
8755  """Atom_get_occupancy_key() -> FloatKey"""
8756  return _IMP_atom.Atom_get_occupancy_key()
8757 
8758 def Atom_get_temperature_factor_key():
8759  """Atom_get_temperature_factor_key() -> FloatKey"""
8760  return _IMP_atom.Atom_get_temperature_factor_key()
8761 
8762 
8763 def get_residue(*args):
8764  """
8765  get_residue(Hierarchy mhd, unsigned int index) -> Hierarchy
8766  get_residue(Atom d, bool nothrow=False) -> Residue
8767  get_residue(Atom d) -> Residue
8768  """
8769  return _IMP_atom.get_residue(*args)
8770 
8771 def get_atom(rd, at):
8772  """get_atom(Residue rd, AtomType at) -> Atom"""
8773  return _IMP_atom.get_atom(rd, at)
8774 
8775 def add_atom_type(name, e):
8776  """add_atom_type(std::string name, IMP::atom::Element e) -> AtomType"""
8777  return _IMP_atom.add_atom_type(name, e)
8778 
8779 def get_element_for_atom_type(at):
8780  """get_element_for_atom_type(AtomType at) -> IMP::atom::Element"""
8781  return _IMP_atom.get_element_for_atom_type(at)
8782 
8783 def get_atom_type_exists(name):
8784  """get_atom_type_exists(std::string name) -> bool"""
8785  return _IMP_atom.get_atom_type_exists(name)
8786 class Residue(Hierarchy):
8787  """Proxy of C++ IMP::atom::Residue class."""
8788 
8789  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
8790 
8791  def __init__(self, *args):
8792  """
8793  __init__(IMP::atom::Residue self) -> Residue
8794  __init__(IMP::atom::Residue self, Model m, ParticleIndex id) -> Residue
8795  __init__(IMP::atom::Residue self, _ParticleAdaptor d) -> Residue
8796  """
8797  this = _IMP_atom.new_Residue(*args)
8798  try:
8799  self.this.append(this)
8800  except __builtin__.Exception:
8801  self.this = this
8802 
8803  def show(self, *args):
8804  """
8805  show(Residue self, _ostream out)
8806  show(Residue self)
8807  """
8808  return _IMP_atom.Residue_show(self, *args)
8809 
8810 
8811  def setup_particle(*args):
8812  """
8813  setup_particle(Model m, ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
8814  setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
8815  setup_particle(Model m, ParticleIndex pi, ResidueType t, int index) -> Residue
8816  setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
8817  setup_particle(Model m, ParticleIndex pi, ResidueType t) -> Residue
8818  setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
8819  setup_particle(Model m, ParticleIndex pi, Residue other) -> Residue
8820  setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
8821  """
8822  return _IMP_atom.Residue_setup_particle(*args)
8823 
8824  setup_particle = staticmethod(setup_particle)
8825 
8826  def get_is_setup(*args):
8827  """
8828  get_is_setup(_ParticleAdaptor p) -> bool
8829  get_is_setup(Model m, ParticleIndex pi) -> bool
8830  """
8831  return _IMP_atom.Residue_get_is_setup(*args)
8832 
8833  get_is_setup = staticmethod(get_is_setup)
8834 
8835  def get_residue_type(self):
8836  """get_residue_type(Residue self) -> ResidueType"""
8837  return _IMP_atom.Residue_get_residue_type(self)
8838 
8839 
8840  def set_residue_type(self, t):
8841  """set_residue_type(Residue self, ResidueType t)"""
8842  return _IMP_atom.Residue_set_residue_type(self, t)
8843 
8844 
8845  def get_is_protein(self):
8846  """get_is_protein(Residue self) -> bool"""
8847  return _IMP_atom.Residue_get_is_protein(self)
8848 
8849 
8850  def get_is_dna(self):
8851  """get_is_dna(Residue self) -> bool"""
8852  return _IMP_atom.Residue_get_is_dna(self)
8853 
8854 
8855  def get_is_rna(self):
8856  """get_is_rna(Residue self) -> bool"""
8857  return _IMP_atom.Residue_get_is_rna(self)
8858 
8859 
8860  def get_index(self):
8861  """get_index(Residue self) -> IMP::Int"""
8862  return _IMP_atom.Residue_get_index(self)
8863 
8864 
8865  def set_index(self, t):
8866  """set_index(Residue self, IMP::Int t)"""
8867  return _IMP_atom.Residue_set_index(self, t)
8868 
8869 
8870  def get_insertion_code(self):
8871  """get_insertion_code(Residue self) -> char"""
8872  return _IMP_atom.Residue_get_insertion_code(self)
8873 
8874 
8875  def set_insertion_code(self, insertion_code):
8876  """set_insertion_code(Residue self, char insertion_code)"""
8877  return _IMP_atom.Residue_set_insertion_code(self, insertion_code)
8878 
8879 
8880  def get_index_key():
8881  """get_index_key() -> IntKey"""
8882  return _IMP_atom.Residue_get_index_key()
8883 
8884  get_index_key = staticmethod(get_index_key)
8885 
8886  def get_residue_type_key():
8887  """get_residue_type_key() -> IntKey"""
8888  return _IMP_atom.Residue_get_residue_type_key()
8889 
8890  get_residue_type_key = staticmethod(get_residue_type_key)
8891 
8892  def get_insertion_code_key():
8893  """get_insertion_code_key() -> IntKey"""
8894  return _IMP_atom.Residue_get_insertion_code_key()
8895 
8896  get_insertion_code_key = staticmethod(get_insertion_code_key)
8897 
8898  def add_attribute(self, *args):
8899  """
8900  add_attribute(Residue self, FloatKey k, IMP::Float v, bool opt)
8901  add_attribute(Residue self, FloatKey a0, IMP::Float a1)
8902  add_attribute(Residue self, IntKey a0, IMP::Int a1)
8903  add_attribute(Residue self, StringKey a0, IMP::String a1)
8904  add_attribute(Residue self, ParticleIndexKey a0, Particle a1)
8905  add_attribute(Residue self, ObjectKey a0, Object a1)
8906  """
8907  return _IMP_atom.Residue_add_attribute(self, *args)
8908 
8909 
8910  def get_value(self, *args):
8911  """
8912  get_value(Residue self, FloatKey a0) -> IMP::Float
8913  get_value(Residue self, IntKey a0) -> IMP::Int
8914  get_value(Residue self, StringKey a0) -> IMP::String
8915  get_value(Residue self, ParticleIndexKey a0) -> Particle
8916  get_value(Residue self, ObjectKey a0) -> Object
8917  """
8918  return _IMP_atom.Residue_get_value(self, *args)
8919 
8920 
8921  def set_value(self, *args):
8922  """
8923  set_value(Residue self, FloatKey a0, IMP::Float a1)
8924  set_value(Residue self, IntKey a0, IMP::Int a1)
8925  set_value(Residue self, StringKey a0, IMP::String a1)
8926  set_value(Residue self, ParticleIndexKey a0, Particle a1)
8927  set_value(Residue self, ObjectKey a0, Object a1)
8928  """
8929  return _IMP_atom.Residue_set_value(self, *args)
8930 
8931 
8932  def remove_attribute(self, *args):
8933  """
8934  remove_attribute(Residue self, FloatKey a0)
8935  remove_attribute(Residue self, IntKey a0)
8936  remove_attribute(Residue self, StringKey a0)
8937  remove_attribute(Residue self, ParticleIndexKey a0)
8938  remove_attribute(Residue self, ObjectKey a0)
8939  """
8940  return _IMP_atom.Residue_remove_attribute(self, *args)
8941 
8942 
8943  def has_attribute(self, *args):
8944  """
8945  has_attribute(Residue self, FloatKey a0) -> bool
8946  has_attribute(Residue self, IntKey a0) -> bool
8947  has_attribute(Residue self, StringKey a0) -> bool
8948  has_attribute(Residue self, ParticleIndexKey a0) -> bool
8949  has_attribute(Residue self, ObjectKey a0) -> bool
8950  """
8951  return _IMP_atom.Residue_has_attribute(self, *args)
8952 
8953 
8954  def get_derivative(self, a0):
8955  """get_derivative(Residue self, FloatKey a0) -> double"""
8956  return _IMP_atom.Residue_get_derivative(self, a0)
8957 
8958 
8959  def get_name(self):
8960  """get_name(Residue self) -> std::string"""
8961  return _IMP_atom.Residue_get_name(self)
8962 
8963 
8964  def clear_caches(self):
8965  """clear_caches(Residue self)"""
8966  return _IMP_atom.Residue_clear_caches(self)
8967 
8968 
8969  def set_name(self, a0):
8970  """set_name(Residue self, std::string a0)"""
8971  return _IMP_atom.Residue_set_name(self, a0)
8972 
8973 
8974  def set_check_level(self, a0):
8975  """set_check_level(Residue self, IMP::CheckLevel a0)"""
8976  return _IMP_atom.Residue_set_check_level(self, a0)
8977 
8978 
8979  def add_to_derivative(self, a0, a1, a2):
8980  """add_to_derivative(Residue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
8981  return _IMP_atom.Residue_add_to_derivative(self, a0, a1, a2)
8982 
8983 
8984  def set_is_optimized(self, a0, a1):
8985  """set_is_optimized(Residue self, FloatKey a0, bool a1)"""
8986  return _IMP_atom.Residue_set_is_optimized(self, a0, a1)
8987 
8988 
8989  def get_is_optimized(self, a0):
8990  """get_is_optimized(Residue self, FloatKey a0) -> bool"""
8991  return _IMP_atom.Residue_get_is_optimized(self, a0)
8992 
8993 
8994  def get_check_level(self):
8995  """get_check_level(Residue self) -> IMP::CheckLevel"""
8996  return _IMP_atom.Residue_get_check_level(self)
8997 
8998 
8999  def __eq__(self, *args):
9000  """
9001  __eq__(Residue self, Residue o) -> bool
9002  __eq__(Residue self, Particle d) -> bool
9003  """
9004  return _IMP_atom.Residue___eq__(self, *args)
9005 
9006 
9007  def __ne__(self, *args):
9008  """
9009  __ne__(Residue self, Residue o) -> bool
9010  __ne__(Residue self, Particle d) -> bool
9011  """
9012  return _IMP_atom.Residue___ne__(self, *args)
9013 
9014 
9015  def __le__(self, *args):
9016  """
9017  __le__(Residue self, Residue o) -> bool
9018  __le__(Residue self, Particle d) -> bool
9019  """
9020  return _IMP_atom.Residue___le__(self, *args)
9021 
9022 
9023  def __lt__(self, *args):
9024  """
9025  __lt__(Residue self, Residue o) -> bool
9026  __lt__(Residue self, Particle d) -> bool
9027  """
9028  return _IMP_atom.Residue___lt__(self, *args)
9029 
9030 
9031  def __ge__(self, *args):
9032  """
9033  __ge__(Residue self, Residue o) -> bool
9034  __ge__(Residue self, Particle d) -> bool
9035  """
9036  return _IMP_atom.Residue___ge__(self, *args)
9037 
9038 
9039  def __gt__(self, *args):
9040  """
9041  __gt__(Residue self, Residue o) -> bool
9042  __gt__(Residue self, Particle d) -> bool
9043  """
9044  return _IMP_atom.Residue___gt__(self, *args)
9045 
9046 
9047  def __hash__(self):
9048  """__hash__(Residue self) -> std::size_t"""
9049  return _IMP_atom.Residue___hash__(self)
9050 
9051 
9052  def __str__(self):
9053  """__str__(Residue self) -> std::string"""
9054  return _IMP_atom.Residue___str__(self)
9055 
9056 
9057  def __repr__(self):
9058  """__repr__(Residue self) -> std::string"""
9059  return _IMP_atom.Residue___repr__(self)
9060 
9061  __swig_destroy__ = _IMP_atom.delete_Residue
9062  __del__ = lambda self: None
9063 Residue_swigregister = _IMP_atom.Residue_swigregister
9064 Residue_swigregister(Residue)
9065 UNK = cvar.UNK
9066 GLY = cvar.GLY
9067 ALA = cvar.ALA
9068 VAL = cvar.VAL
9069 LEU = cvar.LEU
9070 ILE = cvar.ILE
9071 SER = cvar.SER
9072 THR = cvar.THR
9073 CYS = cvar.CYS
9074 MET = cvar.MET
9075 PRO = cvar.PRO
9076 ASP = cvar.ASP
9077 ASN = cvar.ASN
9078 GLU = cvar.GLU
9079 GLN = cvar.GLN
9080 LYS = cvar.LYS
9081 ARG = cvar.ARG
9082 HIS = cvar.HIS
9083 PHE = cvar.PHE
9084 TYR = cvar.TYR
9085 TRP = cvar.TRP
9086 ACE = cvar.ACE
9087 NH2 = cvar.NH2
9088 ADE = cvar.ADE
9089 URA = cvar.URA
9090 CYT = cvar.CYT
9091 GUA = cvar.GUA
9092 THY = cvar.THY
9093 DADE = cvar.DADE
9094 DURA = cvar.DURA
9095 DCYT = cvar.DCYT
9096 DGUA = cvar.DGUA
9097 DTHY = cvar.DTHY
9098 HOH = cvar.HOH
9099 HEME = cvar.HEME
9100 
9101 def Residue_setup_particle(*args):
9102  """
9103  setup_particle(Model m, ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
9104  setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
9105  setup_particle(Model m, ParticleIndex pi, ResidueType t, int index) -> Residue
9106  setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
9107  setup_particle(Model m, ParticleIndex pi, ResidueType t) -> Residue
9108  setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
9109  setup_particle(Model m, ParticleIndex pi, Residue other) -> Residue
9110  Residue_setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
9111  """
9112  return _IMP_atom.Residue_setup_particle(*args)
9113 
9114 def Residue_get_is_setup(*args):
9115  """
9116  get_is_setup(_ParticleAdaptor p) -> bool
9117  Residue_get_is_setup(Model m, ParticleIndex pi) -> bool
9118  """
9119  return _IMP_atom.Residue_get_is_setup(*args)
9120 
9121 def Residue_get_index_key():
9122  """Residue_get_index_key() -> IntKey"""
9123  return _IMP_atom.Residue_get_index_key()
9124 
9125 def Residue_get_residue_type_key():
9126  """Residue_get_residue_type_key() -> IntKey"""
9127  return _IMP_atom.Residue_get_residue_type_key()
9128 
9129 def Residue_get_insertion_code_key():
9130  """Residue_get_insertion_code_key() -> IntKey"""
9131  return _IMP_atom.Residue_get_insertion_code_key()
9132 
9133 
9134 def get_next_residue(rd):
9135  """get_next_residue(Residue rd) -> Hierarchy"""
9136  return _IMP_atom.get_next_residue(rd)
9137 
9138 def get_previous_residue(rd):
9139  """get_previous_residue(Residue rd) -> Hierarchy"""
9140  return _IMP_atom.get_previous_residue(rd)
9141 
9142 def get_one_letter_code(c):
9143  """get_one_letter_code(ResidueType c) -> char"""
9144  return _IMP_atom.get_one_letter_code(c)
9145 BALLS = _IMP_atom.BALLS
9146 DENSITIES = _IMP_atom.DENSITIES
9147 class Representation(Hierarchy):
9148  """Proxy of C++ IMP::atom::Representation class."""
9149 
9150  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
9151 
9152  def setup_particle(*args):
9153  """
9154  setup_particle(Model m, ParticleIndex pi) -> Representation
9155  setup_particle(_ParticleAdaptor decorator) -> Representation
9156  setup_particle(Model m, ParticleIndex pi, double resolution) -> Representation
9157  setup_particle(_ParticleAdaptor decorator, double resolution) -> Representation
9158  setup_particle(Model m, ParticleIndex pi, Representation other) -> Representation
9159  setup_particle(_ParticleAdaptor decorator, Representation other) -> Representation
9160  """
9161  return _IMP_atom.Representation_setup_particle(*args)
9162 
9163  setup_particle = staticmethod(setup_particle)
9164 
9165  def __init__(self, *args):
9166  """
9167  __init__(IMP::atom::Representation self) -> Representation
9168  __init__(IMP::atom::Representation self, Model m, ParticleIndex id) -> Representation
9169  __init__(IMP::atom::Representation self, _ParticleAdaptor d) -> Representation
9170  """
9171  this = _IMP_atom.new_Representation(*args)
9172  try:
9173  self.this.append(this)
9174  except __builtin__.Exception:
9175  self.this = this
9176 
9177  def show(self, *args):
9178  """
9179  show(Representation self, _ostream out)
9180  show(Representation self)
9181  """
9182  return _IMP_atom.Representation_show(self, *args)
9183 
9184 
9185  def get_is_setup(*args):
9186  """
9187  get_is_setup(_ParticleAdaptor p) -> bool
9188  get_is_setup(Model m, ParticleIndex pi) -> bool
9189  """
9190  return _IMP_atom.Representation_get_is_setup(*args)
9191 
9192  get_is_setup = staticmethod(get_is_setup)
9193 
9194  def get_representation(self, *args):
9195  """
9196  get_representation(Representation self, double resolution, IMP::atom::RepresentationType type) -> Hierarchy
9197  get_representation(Representation self, double resolution) -> Hierarchy
9198  """
9199  return _IMP_atom.Representation_get_representation(self, *args)
9200 
9201 
9202  def get_representations(self, *args):
9203  """
9204  get_representations(Representation self, IMP::atom::RepresentationType type) -> IMP::atom::Hierarchies
9205  get_representations(Representation self) -> IMP::atom::Hierarchies
9206  """
9207  return _IMP_atom.Representation_get_representations(self, *args)
9208 
9209 
9210  def add_representation(self, *args):
9211  """
9212  add_representation(Representation self, _ParticleIndexAdaptor rep, IMP::atom::RepresentationType type, double resolution=-1)
9213  add_representation(Representation self, _ParticleIndexAdaptor rep, IMP::atom::RepresentationType type)
9214  add_representation(Representation self, _ParticleIndexAdaptor rep)
9215  """
9216  return _IMP_atom.Representation_add_representation(self, *args)
9217 
9218 
9219  def get_resolutions(self, *args):
9220  """
9221  get_resolutions(Representation self, IMP::atom::RepresentationType type) -> IMP::Floats
9222  get_resolutions(Representation self) -> IMP::Floats
9223  """
9224  return _IMP_atom.Representation_get_resolutions(self, *args)
9225 
9226 
9227  def update_parents(self):
9228  """update_parents(Representation self)"""
9229  return _IMP_atom.Representation_update_parents(self)
9230 
9231 
9232  def add_attribute(self, *args):
9233  """
9234  add_attribute(Representation self, FloatKey k, IMP::Float v, bool opt)
9235  add_attribute(Representation self, FloatKey a0, IMP::Float a1)
9236  add_attribute(Representation self, IntKey a0, IMP::Int a1)
9237  add_attribute(Representation self, StringKey a0, IMP::String a1)
9238  add_attribute(Representation self, ParticleIndexKey a0, Particle a1)
9239  add_attribute(Representation self, ObjectKey a0, Object a1)
9240  """
9241  return _IMP_atom.Representation_add_attribute(self, *args)
9242 
9243 
9244  def get_value(self, *args):
9245  """
9246  get_value(Representation self, FloatKey a0) -> IMP::Float
9247  get_value(Representation self, IntKey a0) -> IMP::Int
9248  get_value(Representation self, StringKey a0) -> IMP::String
9249  get_value(Representation self, ParticleIndexKey a0) -> Particle
9250  get_value(Representation self, ObjectKey a0) -> Object
9251  """
9252  return _IMP_atom.Representation_get_value(self, *args)
9253 
9254 
9255  def set_value(self, *args):
9256  """
9257  set_value(Representation self, FloatKey a0, IMP::Float a1)
9258  set_value(Representation self, IntKey a0, IMP::Int a1)
9259  set_value(Representation self, StringKey a0, IMP::String a1)
9260  set_value(Representation self, ParticleIndexKey a0, Particle a1)
9261  set_value(Representation self, ObjectKey a0, Object a1)
9262  """
9263  return _IMP_atom.Representation_set_value(self, *args)
9264 
9265 
9266  def remove_attribute(self, *args):
9267  """
9268  remove_attribute(Representation self, FloatKey a0)
9269  remove_attribute(Representation self, IntKey a0)
9270  remove_attribute(Representation self, StringKey a0)
9271  remove_attribute(Representation self, ParticleIndexKey a0)
9272  remove_attribute(Representation self, ObjectKey a0)
9273  """
9274  return _IMP_atom.Representation_remove_attribute(self, *args)
9275 
9276 
9277  def has_attribute(self, *args):
9278  """
9279  has_attribute(Representation self, FloatKey a0) -> bool
9280  has_attribute(Representation self, IntKey a0) -> bool
9281  has_attribute(Representation self, StringKey a0) -> bool
9282  has_attribute(Representation self, ParticleIndexKey a0) -> bool
9283  has_attribute(Representation self, ObjectKey a0) -> bool
9284  """
9285  return _IMP_atom.Representation_has_attribute(self, *args)
9286 
9287 
9288  def get_derivative(self, a0):
9289  """get_derivative(Representation self, FloatKey a0) -> double"""
9290  return _IMP_atom.Representation_get_derivative(self, a0)
9291 
9292 
9293  def get_name(self):
9294  """get_name(Representation self) -> std::string"""
9295  return _IMP_atom.Representation_get_name(self)
9296 
9297 
9298  def clear_caches(self):
9299  """clear_caches(Representation self)"""
9300  return _IMP_atom.Representation_clear_caches(self)
9301 
9302 
9303  def set_name(self, a0):
9304  """set_name(Representation self, std::string a0)"""
9305  return _IMP_atom.Representation_set_name(self, a0)
9306 
9307 
9308  def set_check_level(self, a0):
9309  """set_check_level(Representation self, IMP::CheckLevel a0)"""
9310  return _IMP_atom.Representation_set_check_level(self, a0)
9311 
9312 
9313  def add_to_derivative(self, a0, a1, a2):
9314  """add_to_derivative(Representation self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
9315  return _IMP_atom.Representation_add_to_derivative(self, a0, a1, a2)
9316 
9317 
9318  def set_is_optimized(self, a0, a1):
9319  """set_is_optimized(Representation self, FloatKey a0, bool a1)"""
9320  return _IMP_atom.Representation_set_is_optimized(self, a0, a1)
9321 
9322 
9323  def get_is_optimized(self, a0):
9324  """get_is_optimized(Representation self, FloatKey a0) -> bool"""
9325  return _IMP_atom.Representation_get_is_optimized(self, a0)
9326 
9327 
9328  def get_check_level(self):
9329  """get_check_level(Representation self) -> IMP::CheckLevel"""
9330  return _IMP_atom.Representation_get_check_level(self)
9331 
9332 
9333  def __eq__(self, *args):
9334  """
9335  __eq__(Representation self, Representation o) -> bool
9336  __eq__(Representation self, Particle d) -> bool
9337  """
9338  return _IMP_atom.Representation___eq__(self, *args)
9339 
9340 
9341  def __ne__(self, *args):
9342  """
9343  __ne__(Representation self, Representation o) -> bool
9344  __ne__(Representation self, Particle d) -> bool
9345  """
9346  return _IMP_atom.Representation___ne__(self, *args)
9347 
9348 
9349  def __le__(self, *args):
9350  """
9351  __le__(Representation self, Representation o) -> bool
9352  __le__(Representation self, Particle d) -> bool
9353  """
9354  return _IMP_atom.Representation___le__(self, *args)
9355 
9356 
9357  def __lt__(self, *args):
9358  """
9359  __lt__(Representation self, Representation o) -> bool
9360  __lt__(Representation self, Particle d) -> bool
9361  """
9362  return _IMP_atom.Representation___lt__(self, *args)
9363 
9364 
9365  def __ge__(self, *args):
9366  """
9367  __ge__(Representation self, Representation o) -> bool
9368  __ge__(Representation self, Particle d) -> bool
9369  """
9370  return _IMP_atom.Representation___ge__(self, *args)
9371 
9372 
9373  def __gt__(self, *args):
9374  """
9375  __gt__(Representation self, Representation o) -> bool
9376  __gt__(Representation self, Particle d) -> bool
9377  """
9378  return _IMP_atom.Representation___gt__(self, *args)
9379 
9380 
9381  def __hash__(self):
9382  """__hash__(Representation self) -> std::size_t"""
9383  return _IMP_atom.Representation___hash__(self)
9384 
9385 
9386  def __str__(self):
9387  """__str__(Representation self) -> std::string"""
9388  return _IMP_atom.Representation___str__(self)
9389 
9390 
9391  def __repr__(self):
9392  """__repr__(Representation self) -> std::string"""
9393  return _IMP_atom.Representation___repr__(self)
9394 
9395  __swig_destroy__ = _IMP_atom.delete_Representation
9396  __del__ = lambda self: None
9397 Representation_swigregister = _IMP_atom.Representation_swigregister
9398 Representation_swigregister(Representation)
9399 ALL_RESOLUTIONS = cvar.ALL_RESOLUTIONS
9400 
9401 def Representation_setup_particle(*args):
9402  """
9403  setup_particle(Model m, ParticleIndex pi) -> Representation
9404  setup_particle(_ParticleAdaptor decorator) -> Representation
9405  setup_particle(Model m, ParticleIndex pi, double resolution) -> Representation
9406  setup_particle(_ParticleAdaptor decorator, double resolution) -> Representation
9407  setup_particle(Model m, ParticleIndex pi, Representation other) -> Representation
9408  Representation_setup_particle(_ParticleAdaptor decorator, Representation other) -> Representation
9409  """
9410  return _IMP_atom.Representation_setup_particle(*args)
9411 
9412 def Representation_get_is_setup(*args):
9413  """
9414  get_is_setup(_ParticleAdaptor p) -> bool
9415  Representation_get_is_setup(Model m, ParticleIndex pi) -> bool
9416  """
9417  return _IMP_atom.Representation_get_is_setup(*args)
9418 
9419 
9420 def get_resolution(*args):
9421  """
9422  get_resolution(Model m, ParticleIndex pi) -> double
9423  get_resolution(Hierarchy h) -> double
9424  """
9425  return _IMP_atom.get_resolution(*args)
9426 
9427 def get_representation(h, nothrow=False):
9428  """
9429  get_representation(Hierarchy h, bool nothrow=False) -> Representation
9430  get_representation(Hierarchy h) -> Representation
9431  """
9432  return _IMP_atom.get_representation(h, nothrow)
9433 
9434 def show_with_representations(*args):
9435  """
9436  show_with_representations(Hierarchy h, _ostream out)
9437  show_with_representations(Hierarchy h)
9438  """
9439  return _IMP_atom.show_with_representations(*args)
9440 class State(Hierarchy):
9441  """Proxy of C++ IMP::atom::State class."""
9442 
9443  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
9444 
9445  def setup_particle(*args):
9446  """
9447  setup_particle(Model m, ParticleIndex pi, unsigned int index) -> State
9448  setup_particle(_ParticleAdaptor decorator, unsigned int index) -> State
9449  setup_particle(Model m, ParticleIndex pi, State other) -> State
9450  setup_particle(_ParticleAdaptor decorator, State other) -> State
9451  """
9452  return _IMP_atom.State_setup_particle(*args)
9453 
9454  setup_particle = staticmethod(setup_particle)
9455 
9456  def __init__(self, *args):
9457  """
9458  __init__(IMP::atom::State self) -> State
9459  __init__(IMP::atom::State self, Model m, ParticleIndex id) -> State
9460  __init__(IMP::atom::State self, _ParticleAdaptor d) -> State
9461  """
9462  this = _IMP_atom.new_State(*args)
9463  try:
9464  self.this.append(this)
9465  except __builtin__.Exception:
9466  self.this = this
9467 
9468  def show(self, *args):
9469  """
9470  show(State self, _ostream out)
9471  show(State self)
9472  """
9473  return _IMP_atom.State_show(self, *args)
9474 
9475 
9476  def get_is_setup(*args):
9477  """
9478  get_is_setup(_ParticleAdaptor p) -> bool
9479  get_is_setup(Model m, ParticleIndex pi) -> bool
9480  """
9481  return _IMP_atom.State_get_is_setup(*args)
9482 
9483  get_is_setup = staticmethod(get_is_setup)
9484 
9485  def get_state_index(self):
9486  """get_state_index(State self) -> unsigned int"""
9487  return _IMP_atom.State_get_state_index(self)
9488 
9489 
9490  def add_attribute(self, *args):
9491  """
9492  add_attribute(State self, FloatKey k, IMP::Float v, bool opt)
9493  add_attribute(State self, FloatKey a0, IMP::Float a1)
9494  add_attribute(State self, IntKey a0, IMP::Int a1)
9495  add_attribute(State self, StringKey a0, IMP::String a1)
9496  add_attribute(State self, ParticleIndexKey a0, Particle a1)
9497  add_attribute(State self, ObjectKey a0, Object a1)
9498  """
9499  return _IMP_atom.State_add_attribute(self, *args)
9500 
9501 
9502  def get_value(self, *args):
9503  """
9504  get_value(State self, FloatKey a0) -> IMP::Float
9505  get_value(State self, IntKey a0) -> IMP::Int
9506  get_value(State self, StringKey a0) -> IMP::String
9507  get_value(State self, ParticleIndexKey a0) -> Particle
9508  get_value(State self, ObjectKey a0) -> Object
9509  """
9510  return _IMP_atom.State_get_value(self, *args)
9511 
9512 
9513  def set_value(self, *args):
9514  """
9515  set_value(State self, FloatKey a0, IMP::Float a1)
9516  set_value(State self, IntKey a0, IMP::Int a1)
9517  set_value(State self, StringKey a0, IMP::String a1)
9518  set_value(State self, ParticleIndexKey a0, Particle a1)
9519  set_value(State self, ObjectKey a0, Object a1)
9520  """
9521  return _IMP_atom.State_set_value(self, *args)
9522 
9523 
9524  def remove_attribute(self, *args):
9525  """
9526  remove_attribute(State self, FloatKey a0)
9527  remove_attribute(State self, IntKey a0)
9528  remove_attribute(State self, StringKey a0)
9529  remove_attribute(State self, ParticleIndexKey a0)
9530  remove_attribute(State self, ObjectKey a0)
9531  """
9532  return _IMP_atom.State_remove_attribute(self, *args)
9533 
9534 
9535  def has_attribute(self, *args):
9536  """
9537  has_attribute(State self, FloatKey a0) -> bool
9538  has_attribute(State self, IntKey a0) -> bool
9539  has_attribute(State self, StringKey a0) -> bool
9540  has_attribute(State self, ParticleIndexKey a0) -> bool
9541  has_attribute(State self, ObjectKey a0) -> bool
9542  """
9543  return _IMP_atom.State_has_attribute(self, *args)
9544 
9545 
9546  def get_derivative(self, a0):
9547  """get_derivative(State self, FloatKey a0) -> double"""
9548  return _IMP_atom.State_get_derivative(self, a0)
9549 
9550 
9551  def get_name(self):
9552  """get_name(State self) -> std::string"""
9553  return _IMP_atom.State_get_name(self)
9554 
9555 
9556  def clear_caches(self):
9557  """clear_caches(State self)"""
9558  return _IMP_atom.State_clear_caches(self)
9559 
9560 
9561  def set_name(self, a0):
9562  """set_name(State self, std::string a0)"""
9563  return _IMP_atom.State_set_name(self, a0)
9564 
9565 
9566  def set_check_level(self, a0):
9567  """set_check_level(State self, IMP::CheckLevel a0)"""
9568  return _IMP_atom.State_set_check_level(self, a0)
9569 
9570 
9571  def add_to_derivative(self, a0, a1, a2):
9572  """add_to_derivative(State self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
9573  return _IMP_atom.State_add_to_derivative(self, a0, a1, a2)
9574 
9575 
9576  def set_is_optimized(self, a0, a1):
9577  """set_is_optimized(State self, FloatKey a0, bool a1)"""
9578  return _IMP_atom.State_set_is_optimized(self, a0, a1)
9579 
9580 
9581  def get_is_optimized(self, a0):
9582  """get_is_optimized(State self, FloatKey a0) -> bool"""
9583  return _IMP_atom.State_get_is_optimized(self, a0)
9584 
9585 
9586  def get_check_level(self):
9587  """get_check_level(State self) -> IMP::CheckLevel"""
9588  return _IMP_atom.State_get_check_level(self)
9589 
9590 
9591  def __eq__(self, *args):
9592  """
9593  __eq__(State self, State o) -> bool
9594  __eq__(State self, Particle d) -> bool
9595  """
9596  return _IMP_atom.State___eq__(self, *args)
9597 
9598 
9599  def __ne__(self, *args):
9600  """
9601  __ne__(State self, State o) -> bool
9602  __ne__(State self, Particle d) -> bool
9603  """
9604  return _IMP_atom.State___ne__(self, *args)
9605 
9606 
9607  def __le__(self, *args):
9608  """
9609  __le__(State self, State o) -> bool
9610  __le__(State self, Particle d) -> bool
9611  """
9612  return _IMP_atom.State___le__(self, *args)
9613 
9614 
9615  def __lt__(self, *args):
9616  """
9617  __lt__(State self, State o) -> bool
9618  __lt__(State self, Particle d) -> bool
9619  """
9620  return _IMP_atom.State___lt__(self, *args)
9621 
9622 
9623  def __ge__(self, *args):
9624  """
9625  __ge__(State self, State o) -> bool
9626  __ge__(State self, Particle d) -> bool
9627  """
9628  return _IMP_atom.State___ge__(self, *args)
9629 
9630 
9631  def __gt__(self, *args):
9632  """
9633  __gt__(State self, State o) -> bool
9634  __gt__(State self, Particle d) -> bool
9635  """
9636  return _IMP_atom.State___gt__(self, *args)
9637 
9638 
9639  def __hash__(self):
9640  """__hash__(State self) -> std::size_t"""
9641  return _IMP_atom.State___hash__(self)
9642 
9643 
9644  def __str__(self):
9645  """__str__(State self) -> std::string"""
9646  return _IMP_atom.State___str__(self)
9647 
9648 
9649  def __repr__(self):
9650  """__repr__(State self) -> std::string"""
9651  return _IMP_atom.State___repr__(self)
9652 
9653  __swig_destroy__ = _IMP_atom.delete_State
9654  __del__ = lambda self: None
9655 State_swigregister = _IMP_atom.State_swigregister
9656 State_swigregister(State)
9657 
9658 def State_setup_particle(*args):
9659  """
9660  setup_particle(Model m, ParticleIndex pi, unsigned int index) -> State
9661  setup_particle(_ParticleAdaptor decorator, unsigned int index) -> State
9662  setup_particle(Model m, ParticleIndex pi, State other) -> State
9663  State_setup_particle(_ParticleAdaptor decorator, State other) -> State
9664  """
9665  return _IMP_atom.State_setup_particle(*args)
9666 
9667 def State_get_is_setup(*args):
9668  """
9669  get_is_setup(_ParticleAdaptor p) -> bool
9670  State_get_is_setup(Model m, ParticleIndex pi) -> bool
9671  """
9672  return _IMP_atom.State_get_is_setup(*args)
9673 
9674 
9675 def get_state_index(h):
9676  """get_state_index(Hierarchy h) -> int"""
9677  return _IMP_atom.get_state_index(h)
9678 
9679 def get_phi_dihedral_atoms(rd):
9680  """get_phi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
9681  return _IMP_atom.get_phi_dihedral_atoms(rd)
9682 
9683 def get_psi_dihedral_atoms(rd):
9684  """get_psi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
9685  return _IMP_atom.get_psi_dihedral_atoms(rd)
9686 class Molecule(Hierarchy):
9687  """Proxy of C++ IMP::atom::Molecule class."""
9688 
9689  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
9690 
9691  def __init__(self, *args):
9692  """
9693  __init__(IMP::atom::Molecule self) -> Molecule
9694  __init__(IMP::atom::Molecule self, Model m, ParticleIndex id) -> Molecule
9695  __init__(IMP::atom::Molecule self, _ParticleAdaptor d) -> Molecule
9696  """
9697  this = _IMP_atom.new_Molecule(*args)
9698  try:
9699  self.this.append(this)
9700  except __builtin__.Exception:
9701  self.this = this
9702 
9703  def show(self, *args):
9704  """
9705  show(Molecule self, _ostream out)
9706  show(Molecule self)
9707  """
9708  return _IMP_atom.Molecule_show(self, *args)
9709 
9710 
9711  def setup_particle(*args):
9712  """
9713  setup_particle(Model m, ParticleIndex pi) -> Molecule
9714  setup_particle(_ParticleAdaptor decorator) -> Molecule
9715  setup_particle(Model m, ParticleIndex pi, Molecule other) -> Molecule
9716  setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
9717  """
9718  return _IMP_atom.Molecule_setup_particle(*args)
9719 
9720  setup_particle = staticmethod(setup_particle)
9721 
9722  def get_is_setup(*args):
9723  """
9724  get_is_setup(_ParticleAdaptor p) -> bool
9725  get_is_setup(Model m, ParticleIndex pi) -> bool
9726  """
9727  return _IMP_atom.Molecule_get_is_setup(*args)
9728 
9729  get_is_setup = staticmethod(get_is_setup)
9730 
9731  def add_attribute(self, *args):
9732  """
9733  add_attribute(Molecule self, FloatKey k, IMP::Float v, bool opt)
9734  add_attribute(Molecule self, FloatKey a0, IMP::Float a1)
9735  add_attribute(Molecule self, IntKey a0, IMP::Int a1)
9736  add_attribute(Molecule self, StringKey a0, IMP::String a1)
9737  add_attribute(Molecule self, ParticleIndexKey a0, Particle a1)
9738  add_attribute(Molecule self, ObjectKey a0, Object a1)
9739  """
9740  return _IMP_atom.Molecule_add_attribute(self, *args)
9741 
9742 
9743  def get_value(self, *args):
9744  """
9745  get_value(Molecule self, FloatKey a0) -> IMP::Float
9746  get_value(Molecule self, IntKey a0) -> IMP::Int
9747  get_value(Molecule self, StringKey a0) -> IMP::String
9748  get_value(Molecule self, ParticleIndexKey a0) -> Particle
9749  get_value(Molecule self, ObjectKey a0) -> Object
9750  """
9751  return _IMP_atom.Molecule_get_value(self, *args)
9752 
9753 
9754  def set_value(self, *args):
9755  """
9756  set_value(Molecule self, FloatKey a0, IMP::Float a1)
9757  set_value(Molecule self, IntKey a0, IMP::Int a1)
9758  set_value(Molecule self, StringKey a0, IMP::String a1)
9759  set_value(Molecule self, ParticleIndexKey a0, Particle a1)
9760  set_value(Molecule self, ObjectKey a0, Object a1)
9761  """
9762  return _IMP_atom.Molecule_set_value(self, *args)
9763 
9764 
9765  def remove_attribute(self, *args):
9766  """
9767  remove_attribute(Molecule self, FloatKey a0)
9768  remove_attribute(Molecule self, IntKey a0)
9769  remove_attribute(Molecule self, StringKey a0)
9770  remove_attribute(Molecule self, ParticleIndexKey a0)
9771  remove_attribute(Molecule self, ObjectKey a0)
9772  """
9773  return _IMP_atom.Molecule_remove_attribute(self, *args)
9774 
9775 
9776  def has_attribute(self, *args):
9777  """
9778  has_attribute(Molecule self, FloatKey a0) -> bool
9779  has_attribute(Molecule self, IntKey a0) -> bool
9780  has_attribute(Molecule self, StringKey a0) -> bool
9781  has_attribute(Molecule self, ParticleIndexKey a0) -> bool
9782  has_attribute(Molecule self, ObjectKey a0) -> bool
9783  """
9784  return _IMP_atom.Molecule_has_attribute(self, *args)
9785 
9786 
9787  def get_derivative(self, a0):
9788  """get_derivative(Molecule self, FloatKey a0) -> double"""
9789  return _IMP_atom.Molecule_get_derivative(self, a0)
9790 
9791 
9792  def get_name(self):
9793  """get_name(Molecule self) -> std::string"""
9794  return _IMP_atom.Molecule_get_name(self)
9795 
9796 
9797  def clear_caches(self):
9798  """clear_caches(Molecule self)"""
9799  return _IMP_atom.Molecule_clear_caches(self)
9800 
9801 
9802  def set_name(self, a0):
9803  """set_name(Molecule self, std::string a0)"""
9804  return _IMP_atom.Molecule_set_name(self, a0)
9805 
9806 
9807  def set_check_level(self, a0):
9808  """set_check_level(Molecule self, IMP::CheckLevel a0)"""
9809  return _IMP_atom.Molecule_set_check_level(self, a0)
9810 
9811 
9812  def add_to_derivative(self, a0, a1, a2):
9813  """add_to_derivative(Molecule self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
9814  return _IMP_atom.Molecule_add_to_derivative(self, a0, a1, a2)
9815 
9816 
9817  def set_is_optimized(self, a0, a1):
9818  """set_is_optimized(Molecule self, FloatKey a0, bool a1)"""
9819  return _IMP_atom.Molecule_set_is_optimized(self, a0, a1)
9820 
9821 
9822  def get_is_optimized(self, a0):
9823  """get_is_optimized(Molecule self, FloatKey a0) -> bool"""
9824  return _IMP_atom.Molecule_get_is_optimized(self, a0)
9825 
9826 
9827  def get_check_level(self):
9828  """get_check_level(Molecule self) -> IMP::CheckLevel"""
9829  return _IMP_atom.Molecule_get_check_level(self)
9830 
9831 
9832  def __eq__(self, *args):
9833  """
9834  __eq__(Molecule self, Molecule o) -> bool
9835  __eq__(Molecule self, Particle d) -> bool
9836  """
9837  return _IMP_atom.Molecule___eq__(self, *args)
9838 
9839 
9840  def __ne__(self, *args):
9841  """
9842  __ne__(Molecule self, Molecule o) -> bool
9843  __ne__(Molecule self, Particle d) -> bool
9844  """
9845  return _IMP_atom.Molecule___ne__(self, *args)
9846 
9847 
9848  def __le__(self, *args):
9849  """
9850  __le__(Molecule self, Molecule o) -> bool
9851  __le__(Molecule self, Particle d) -> bool
9852  """
9853  return _IMP_atom.Molecule___le__(self, *args)
9854 
9855 
9856  def __lt__(self, *args):
9857  """
9858  __lt__(Molecule self, Molecule o) -> bool
9859  __lt__(Molecule self, Particle d) -> bool
9860  """
9861  return _IMP_atom.Molecule___lt__(self, *args)
9862 
9863 
9864  def __ge__(self, *args):
9865  """
9866  __ge__(Molecule self, Molecule o) -> bool
9867  __ge__(Molecule self, Particle d) -> bool
9868  """
9869  return _IMP_atom.Molecule___ge__(self, *args)
9870 
9871 
9872  def __gt__(self, *args):
9873  """
9874  __gt__(Molecule self, Molecule o) -> bool
9875  __gt__(Molecule self, Particle d) -> bool
9876  """
9877  return _IMP_atom.Molecule___gt__(self, *args)
9878 
9879 
9880  def __hash__(self):
9881  """__hash__(Molecule self) -> std::size_t"""
9882  return _IMP_atom.Molecule___hash__(self)
9883 
9884 
9885  def __str__(self):
9886  """__str__(Molecule self) -> std::string"""
9887  return _IMP_atom.Molecule___str__(self)
9888 
9889 
9890  def __repr__(self):
9891  """__repr__(Molecule self) -> std::string"""
9892  return _IMP_atom.Molecule___repr__(self)
9893 
9894  __swig_destroy__ = _IMP_atom.delete_Molecule
9895  __del__ = lambda self: None
9896 Molecule_swigregister = _IMP_atom.Molecule_swigregister
9897 Molecule_swigregister(Molecule)
9898 
9899 def Molecule_setup_particle(*args):
9900  """
9901  setup_particle(Model m, ParticleIndex pi) -> Molecule
9902  setup_particle(_ParticleAdaptor decorator) -> Molecule
9903  setup_particle(Model m, ParticleIndex pi, Molecule other) -> Molecule
9904  Molecule_setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
9905  """
9906  return _IMP_atom.Molecule_setup_particle(*args)
9907 
9908 def Molecule_get_is_setup(*args):
9909  """
9910  get_is_setup(_ParticleAdaptor p) -> bool
9911  Molecule_get_is_setup(Model m, ParticleIndex pi) -> bool
9912  """
9913  return _IMP_atom.Molecule_get_is_setup(*args)
9914 
9915 
9916 def get_molecule_name(h):
9917  """get_molecule_name(Hierarchy h) -> std::string"""
9918  return _IMP_atom.get_molecule_name(h)
9919 class Copy(Molecule):
9920  """Proxy of C++ IMP::atom::Copy class."""
9921 
9922  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
9923 
9924  def get_copy_index_key():
9925  """get_copy_index_key() -> IntKey"""
9926  return _IMP_atom.Copy_get_copy_index_key()
9927 
9928  get_copy_index_key = staticmethod(get_copy_index_key)
9929 
9930  def __init__(self, *args):
9931  """
9932  __init__(IMP::atom::Copy self) -> Copy
9933  __init__(IMP::atom::Copy self, Model m, ParticleIndex id) -> Copy
9934  __init__(IMP::atom::Copy self, _ParticleAdaptor d) -> Copy
9935  """
9936  this = _IMP_atom.new_Copy(*args)
9937  try:
9938  self.this.append(this)
9939  except __builtin__.Exception:
9940  self.this = this
9941 
9942  def show(self, *args):
9943  """
9944  show(Copy self, _ostream out)
9945  show(Copy self)
9946  """
9947  return _IMP_atom.Copy_show(self, *args)
9948 
9949 
9950  def setup_particle(*args):
9951  """
9952  setup_particle(Model m, ParticleIndex pi, IMP::Int number) -> Copy
9953  setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
9954  """
9955  return _IMP_atom.Copy_setup_particle(*args)
9956 
9957  setup_particle = staticmethod(setup_particle)
9958 
9959  def get_is_setup(*args):
9960  """
9961  get_is_setup(_ParticleAdaptor p) -> bool
9962  get_is_setup(Model m, ParticleIndex pi) -> bool
9963  """
9964  return _IMP_atom.Copy_get_is_setup(*args)
9965 
9966  get_is_setup = staticmethod(get_is_setup)
9967 
9968  def get_copy_index(self):
9969  """get_copy_index(Copy self) -> int"""
9970  return _IMP_atom.Copy_get_copy_index(self)
9971 
9972 
9973  def add_attribute(self, *args):
9974  """
9975  add_attribute(Copy self, FloatKey k, IMP::Float v, bool opt)
9976  add_attribute(Copy self, FloatKey a0, IMP::Float a1)
9977  add_attribute(Copy self, IntKey a0, IMP::Int a1)
9978  add_attribute(Copy self, StringKey a0, IMP::String a1)
9979  add_attribute(Copy self, ParticleIndexKey a0, Particle a1)
9980  add_attribute(Copy self, ObjectKey a0, Object a1)
9981  """
9982  return _IMP_atom.Copy_add_attribute(self, *args)
9983 
9984 
9985  def get_value(self, *args):
9986  """
9987  get_value(Copy self, FloatKey a0) -> IMP::Float
9988  get_value(Copy self, IntKey a0) -> IMP::Int
9989  get_value(Copy self, StringKey a0) -> IMP::String
9990  get_value(Copy self, ParticleIndexKey a0) -> Particle
9991  get_value(Copy self, ObjectKey a0) -> Object
9992  """
9993  return _IMP_atom.Copy_get_value(self, *args)
9994 
9995 
9996  def set_value(self, *args):
9997  """
9998  set_value(Copy self, FloatKey a0, IMP::Float a1)
9999  set_value(Copy self, IntKey a0, IMP::Int a1)
10000  set_value(Copy self, StringKey a0, IMP::String a1)
10001  set_value(Copy self, ParticleIndexKey a0, Particle a1)
10002  set_value(Copy self, ObjectKey a0, Object a1)
10003  """
10004  return _IMP_atom.Copy_set_value(self, *args)
10005 
10006 
10007  def remove_attribute(self, *args):
10008  """
10009  remove_attribute(Copy self, FloatKey a0)
10010  remove_attribute(Copy self, IntKey a0)
10011  remove_attribute(Copy self, StringKey a0)
10012  remove_attribute(Copy self, ParticleIndexKey a0)
10013  remove_attribute(Copy self, ObjectKey a0)
10014  """
10015  return _IMP_atom.Copy_remove_attribute(self, *args)
10016 
10017 
10018  def has_attribute(self, *args):
10019  """
10020  has_attribute(Copy self, FloatKey a0) -> bool
10021  has_attribute(Copy self, IntKey a0) -> bool
10022  has_attribute(Copy self, StringKey a0) -> bool
10023  has_attribute(Copy self, ParticleIndexKey a0) -> bool
10024  has_attribute(Copy self, ObjectKey a0) -> bool
10025  """
10026  return _IMP_atom.Copy_has_attribute(self, *args)
10027 
10028 
10029  def get_derivative(self, a0):
10030  """get_derivative(Copy self, FloatKey a0) -> double"""
10031  return _IMP_atom.Copy_get_derivative(self, a0)
10032 
10033 
10034  def get_name(self):
10035  """get_name(Copy self) -> std::string"""
10036  return _IMP_atom.Copy_get_name(self)
10037 
10038 
10039  def clear_caches(self):
10040  """clear_caches(Copy self)"""
10041  return _IMP_atom.Copy_clear_caches(self)
10042 
10043 
10044  def set_name(self, a0):
10045  """set_name(Copy self, std::string a0)"""
10046  return _IMP_atom.Copy_set_name(self, a0)
10047 
10048 
10049  def set_check_level(self, a0):
10050  """set_check_level(Copy self, IMP::CheckLevel a0)"""
10051  return _IMP_atom.Copy_set_check_level(self, a0)
10052 
10053 
10054  def add_to_derivative(self, a0, a1, a2):
10055  """add_to_derivative(Copy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
10056  return _IMP_atom.Copy_add_to_derivative(self, a0, a1, a2)
10057 
10058 
10059  def set_is_optimized(self, a0, a1):
10060  """set_is_optimized(Copy self, FloatKey a0, bool a1)"""
10061  return _IMP_atom.Copy_set_is_optimized(self, a0, a1)
10062 
10063 
10064  def get_is_optimized(self, a0):
10065  """get_is_optimized(Copy self, FloatKey a0) -> bool"""
10066  return _IMP_atom.Copy_get_is_optimized(self, a0)
10067 
10068 
10069  def get_check_level(self):
10070  """get_check_level(Copy self) -> IMP::CheckLevel"""
10071  return _IMP_atom.Copy_get_check_level(self)
10072 
10073 
10074  def __eq__(self, *args):
10075  """
10076  __eq__(Copy self, Copy o) -> bool
10077  __eq__(Copy self, Particle d) -> bool
10078  """
10079  return _IMP_atom.Copy___eq__(self, *args)
10080 
10081 
10082  def __ne__(self, *args):
10083  """
10084  __ne__(Copy self, Copy o) -> bool
10085  __ne__(Copy self, Particle d) -> bool
10086  """
10087  return _IMP_atom.Copy___ne__(self, *args)
10088 
10089 
10090  def __le__(self, *args):
10091  """
10092  __le__(Copy self, Copy o) -> bool
10093  __le__(Copy self, Particle d) -> bool
10094  """
10095  return _IMP_atom.Copy___le__(self, *args)
10096 
10097 
10098  def __lt__(self, *args):
10099  """
10100  __lt__(Copy self, Copy o) -> bool
10101  __lt__(Copy self, Particle d) -> bool
10102  """
10103  return _IMP_atom.Copy___lt__(self, *args)
10104 
10105 
10106  def __ge__(self, *args):
10107  """
10108  __ge__(Copy self, Copy o) -> bool
10109  __ge__(Copy self, Particle d) -> bool
10110  """
10111  return _IMP_atom.Copy___ge__(self, *args)
10112 
10113 
10114  def __gt__(self, *args):
10115  """
10116  __gt__(Copy self, Copy o) -> bool
10117  __gt__(Copy self, Particle d) -> bool
10118  """
10119  return _IMP_atom.Copy___gt__(self, *args)
10120 
10121 
10122  def __hash__(self):
10123  """__hash__(Copy self) -> std::size_t"""
10124  return _IMP_atom.Copy___hash__(self)
10125 
10126 
10127  def __str__(self):
10128  """__str__(Copy self) -> std::string"""
10129  return _IMP_atom.Copy___str__(self)
10130 
10131 
10132  def __repr__(self):
10133  """__repr__(Copy self) -> std::string"""
10134  return _IMP_atom.Copy___repr__(self)
10135 
10136  __swig_destroy__ = _IMP_atom.delete_Copy
10137  __del__ = lambda self: None
10138 Copy_swigregister = _IMP_atom.Copy_swigregister
10139 Copy_swigregister(Copy)
10140 
10141 def Copy_get_copy_index_key():
10142  """Copy_get_copy_index_key() -> IntKey"""
10143  return _IMP_atom.Copy_get_copy_index_key()
10144 
10145 def Copy_setup_particle(*args):
10146  """
10147  setup_particle(Model m, ParticleIndex pi, IMP::Int number) -> Copy
10148  Copy_setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
10149  """
10150  return _IMP_atom.Copy_setup_particle(*args)
10151 
10152 def Copy_get_is_setup(*args):
10153  """
10154  get_is_setup(_ParticleAdaptor p) -> bool
10155  Copy_get_is_setup(Model m, ParticleIndex pi) -> bool
10156  """
10157  return _IMP_atom.Copy_get_is_setup(*args)
10158 
10159 
10160 def get_copy_index(h):
10161  """get_copy_index(Hierarchy h) -> int"""
10162  return _IMP_atom.get_copy_index(h)
10163 class Selection(IMP._ParticleIndexesAdaptor):
10164  """Proxy of C++ IMP::atom::Selection class."""
10165 
10166  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
10167  NONE = _IMP_atom.Selection_NONE
10168  C = _IMP_atom.Selection_C
10169  N = _IMP_atom.Selection_N
10170 
10171  def __init__(self, *args):
10172  """
10173  __init__(IMP::atom::Selection self) -> Selection
10174  __init__(IMP::atom::Selection self, Hierarchy h) -> Selection
10175  __init__(IMP::atom::Selection self, Particle h) -> Selection
10176  __init__(IMP::atom::Selection self, Model m, IMP::ParticleIndexes const & pis) -> Selection
10177  __init__(IMP::atom::Selection self, IMP::ParticlesTemp const & h) -> Selection
10178  """
10179  this = _IMP_atom.new_Selection(*args)
10180  try:
10181  self.this.append(this)
10182  except __builtin__.Exception:
10183  self.this = this
10184 
10185  def create_clone(self):
10186  """create_clone(Selection self) -> Selection"""
10187  return _IMP_atom.Selection_create_clone(self)
10188 
10189 
10190  def get_hierarchies(self):
10191  """get_hierarchies(Selection self) -> IMP::atom::Hierarchies"""
10192  return _IMP_atom.Selection_get_hierarchies(self)
10193 
10194 
10195  def set_molecules(self, mols):
10196  """set_molecules(Selection self, IMP::Strings mols)"""
10197  return _IMP_atom.Selection_set_molecules(self, mols)
10198 
10199 
10200  def set_resolution(self, r):
10201  """set_resolution(Selection self, double r)"""
10202  return _IMP_atom.Selection_set_resolution(self, r)
10203 
10204 
10205  def set_representation_type(self, t):
10206  """set_representation_type(Selection self, IMP::atom::RepresentationType t)"""
10207  return _IMP_atom.Selection_set_representation_type(self, t)
10208 
10209 
10210  def set_state_index(self, state):
10211  """set_state_index(Selection self, int state)"""
10212  return _IMP_atom.Selection_set_state_index(self, state)
10213 
10214 
10215  def set_state_indexes(self, states):
10216  """set_state_indexes(Selection self, IMP::Ints states)"""
10217  return _IMP_atom.Selection_set_state_indexes(self, states)
10218 
10219 
10220  def set_terminus(self, t):
10221  """set_terminus(Selection self, IMP::atom::Selection::Terminus t)"""
10222  return _IMP_atom.Selection_set_terminus(self, t)
10223 
10224 
10225  def set_element(self, e):
10226  """set_element(Selection self, IMP::atom::Element e)"""
10227  return _IMP_atom.Selection_set_element(self, e)
10228 
10229 
10230  def set_chain_ids(self, chains):
10231  """set_chain_ids(Selection self, IMP::Strings chains)"""
10232  return _IMP_atom.Selection_set_chain_ids(self, chains)
10233 
10234 
10235  def set_chains(self, chains):
10236  """set_chains(Selection self, IMP::Strings chains)"""
10237  return _IMP_atom.Selection_set_chains(self, chains)
10238 
10239 
10240  def set_residue_indexes(self, indexes):
10241  """set_residue_indexes(Selection self, IMP::Ints indexes)"""
10242  return _IMP_atom.Selection_set_residue_indexes(self, indexes)
10243 
10244 
10245  def set_atom_types(self, types):
10246  """set_atom_types(Selection self, IMP::atom::AtomTypes types)"""
10247  return _IMP_atom.Selection_set_atom_types(self, types)
10248 
10249 
10250  def set_residue_types(self, types):
10251  """set_residue_types(Selection self, IMP::atom::ResidueTypes types)"""
10252  return _IMP_atom.Selection_set_residue_types(self, types)
10253 
10254 
10255  def set_domains(self, names):
10256  """set_domains(Selection self, IMP::Strings names)"""
10257  return _IMP_atom.Selection_set_domains(self, names)
10258 
10259 
10260  def set_molecule(self, mol):
10261  """set_molecule(Selection self, std::string mol)"""
10262  return _IMP_atom.Selection_set_molecule(self, mol)
10263 
10264 
10265  def set_chain_id(self, c):
10266  """set_chain_id(Selection self, std::string c)"""
10267  return _IMP_atom.Selection_set_chain_id(self, c)
10268 
10269 
10270  def set_chain(self, c):
10271  """set_chain(Selection self, std::string c)"""
10272  return _IMP_atom.Selection_set_chain(self, c)
10273 
10274 
10275  def set_residue_index(self, i):
10276  """set_residue_index(Selection self, int i)"""
10277  return _IMP_atom.Selection_set_residue_index(self, i)
10278 
10279 
10280  def set_atom_type(self, types):
10281  """set_atom_type(Selection self, AtomType types)"""
10282  return _IMP_atom.Selection_set_atom_type(self, types)
10283 
10284 
10285  def set_residue_type(self, type):
10286  """set_residue_type(Selection self, ResidueType type)"""
10287  return _IMP_atom.Selection_set_residue_type(self, type)
10288 
10289 
10290  def set_domain(self, name):
10291  """set_domain(Selection self, std::string name)"""
10292  return _IMP_atom.Selection_set_domain(self, name)
10293 
10294 
10295  def set_copy_index(self, copy):
10296  """set_copy_index(Selection self, unsigned int copy)"""
10297  return _IMP_atom.Selection_set_copy_index(self, copy)
10298 
10299 
10300  def set_copy_indexes(self, copies):
10301  """set_copy_indexes(Selection self, IMP::Ints copies)"""
10302  return _IMP_atom.Selection_set_copy_indexes(self, copies)
10303 
10304 
10305  def set_particle_type(self, t):
10306  """set_particle_type(Selection self, ParticleType t)"""
10307  return _IMP_atom.Selection_set_particle_type(self, t)
10308 
10309 
10310  def set_particle_types(self, t):
10311  """set_particle_types(Selection self, IMP::core::ParticleTypes t)"""
10312  return _IMP_atom.Selection_set_particle_types(self, t)
10313 
10314 
10315  def set_hierarchy_types(self, types):
10316  """set_hierarchy_types(Selection self, IMP::Ints types)"""
10317  return _IMP_atom.Selection_set_hierarchy_types(self, types)
10318 
10319 
10320  def set_intersection(self, s):
10321  """set_intersection(Selection self, Selection s)"""
10322  return _IMP_atom.Selection_set_intersection(self, s)
10323 
10324 
10325  def set_union(self, s):
10326  """set_union(Selection self, Selection s)"""
10327  return _IMP_atom.Selection_set_union(self, s)
10328 
10329 
10330  def set_symmetric_difference(self, s):
10331  """set_symmetric_difference(Selection self, Selection s)"""
10332  return _IMP_atom.Selection_set_symmetric_difference(self, s)
10333 
10334 
10335  def set_difference(self, s):
10336  """set_difference(Selection self, Selection s)"""
10337  return _IMP_atom.Selection_set_difference(self, s)
10338 
10339 
10340  def get_selected_particles(self, with_representation=True):
10341  """
10342  get_selected_particles(Selection self, bool with_representation=True) -> IMP::ParticlesTemp
10343  get_selected_particles(Selection self) -> IMP::ParticlesTemp
10344  """
10345  return _IMP_atom.Selection_get_selected_particles(self, with_representation)
10346 
10347 
10348  def get_selected_particle_indexes(self, with_representation=True):
10349  """
10350  get_selected_particle_indexes(Selection self, bool with_representation=True) -> IMP::ParticleIndexes
10351  get_selected_particle_indexes(Selection self) -> IMP::ParticleIndexes
10352  """
10353  return _IMP_atom.Selection_get_selected_particle_indexes(self, with_representation)
10354 
10355 
10356  def show(self, *args):
10357  """
10358  show(Selection self, _ostream out)
10359  show(Selection self)
10360  """
10361  return _IMP_atom.Selection_show(self, *args)
10362 
10363 
10364  def __str__(self):
10365  """__str__(Selection self) -> std::string"""
10366  return _IMP_atom.Selection___str__(self)
10367 
10368 
10369  def __repr__(self):
10370  """__repr__(Selection self) -> std::string"""
10371  return _IMP_atom.Selection___repr__(self)
10372 
10373 
10374  def __init__(self, hierarchy=None,
10375  hierarchies=None, **params):
10376  if hierarchy and hierarchies:
10377  raise RuntimeError("You can't pass both hierarchy and hierarchies to Selection")
10378  if hierarchy:
10379  this = _IMP_atom.new_Selection(hierarchy)
10380  try: self.this.append(this)
10381  except: self.this = this
10382  elif hierarchies:
10383  this = _IMP_atom.new_Selection(hierarchies)
10384  try: self.this.append(this)
10385  except: self.this = this
10386  else:
10387  raise ValueError("Either hierarchy or hierarchies must be provided.")
10388  for k in params.keys():
10389  eval("self.set_%s(params[k])"%k)
10390 
10391  def union(self, s):
10392  news = self.create_clone()
10393  news.union_update(s)
10394  return news
10395  def intersection(self, s):
10396  news = self.create_clone()
10397  news.intersection_update(s)
10398  return news
10399  def symmetric_difference(self, s):
10400  news = self.create_clone()
10401  news.symmetric_difference_update(s)
10402  return news
10403  def difference(self, s):
10404  news = self.create_clone()
10405  news.difference_update(s)
10406  return news
10407  def union_update(self, s):
10408  self.set_union(s)
10409  return self
10410  def intersection_update(self, s):
10411  self.set_intersection(s)
10412  return self
10413  def symmetric_difference_update(self, s):
10414  self.set_symmetric_difference(s)
10415  return self
10416  def difference_update(self, s):
10417  self.set_difference(s)
10418  return self
10419  __or__ = union
10420  __and__ = intersection
10421  __xor__ = symmetric_difference
10422  __sub__ = difference
10423  __ior__ = union_update
10424  __iand__ = intersection_update
10425  __ixor__ = symmetric_difference_update
10426  __isub__ = difference_update
10427 
10428  __swig_destroy__ = _IMP_atom.delete_Selection
10429  __del__ = lambda self: None
10430 Selection_swigregister = _IMP_atom.Selection_swigregister
10431 Selection_swigregister(Selection)
10432 
10433 
10434 def create_distance_restraint(*args):
10435  """
10436  create_distance_restraint(Selection n0, Selection n1, double x0, double k, std::string name) -> Restraint
10437  create_distance_restraint(Selection n0, Selection n1, double x0, double k) -> Restraint
10438  """
10439  return _IMP_atom.create_distance_restraint(*args)
10440 
10442  """
10443  create_connectivity_restraint(IMP::atom::Selections const & s, double k, std::string name) -> Restraint
10444  create_connectivity_restraint(IMP::atom::Selections const & s, double k) -> Restraint
10445  create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k, std::string name) -> Restraint
10446  create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k) -> Restraint
10447  """
10448  return _IMP_atom.create_connectivity_restraint(*args)
10449 
10451  """
10452  create_internal_connectivity_restraint(Selection s, double k, std::string name) -> Restraint
10453  create_internal_connectivity_restraint(Selection s, double k) -> Restraint
10454  create_internal_connectivity_restraint(Selection s, double x0, double k, std::string name) -> Restraint
10455  create_internal_connectivity_restraint(Selection s, double x0, double k) -> Restraint
10456  """
10457  return _IMP_atom.create_internal_connectivity_restraint(*args)
10458 
10459 def create_cover(*args):
10460  """
10461  create_cover(Selection s, std::string name) -> XYZR
10462  create_cover(Selection s) -> XYZR
10463  """
10464  return _IMP_atom.create_cover(*args)
10465 
10466 def get_mass(*args):
10467  """
10468  get_mass(ResidueType c) -> double
10469  get_mass(Selection s) -> double
10470  """
10471  return _IMP_atom.get_mass(*args)
10472 
10473 def get_volume(s):
10474  """get_volume(Selection s) -> double"""
10475  return _IMP_atom.get_volume(s)
10476 
10477 def get_surface_area(s):
10478  """get_surface_area(Selection s) -> double"""
10479  return _IMP_atom.get_surface_area(s)
10480 
10481 def get_leaves(*args):
10482  """
10483  get_leaves(Hierarchy h) -> IMP::atom::Hierarchies
10484  get_leaves(IMP::atom::Hierarchies const & h) -> IMP::atom::Hierarchies
10485  get_leaves(Selection h) -> IMP::atom::Hierarchies
10486  """
10487  return _IMP_atom.get_leaves(*args)
10488 class SelectionGeometry(IMP.display.Geometry):
10489  """Proxy of C++ IMP::atom::SelectionGeometry class."""
10490 
10491  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
10492 
10493  def __init__(self, *args):
10494  """
10495  __init__(IMP::atom::SelectionGeometry self, Selection d, std::string name) -> SelectionGeometry
10496  __init__(IMP::atom::SelectionGeometry self, Selection d) -> SelectionGeometry
10497  """
10498  this = _IMP_atom.new_SelectionGeometry(*args)
10499  try:
10500  self.this.append(this)
10501  except __builtin__.Exception:
10502  self.this = this
10503 
10504  def get_version_info(self):
10505  """get_version_info(SelectionGeometry self) -> VersionInfo"""
10506  return _IMP_atom.SelectionGeometry_get_version_info(self)
10507 
10508 
10509  def __str__(self):
10510  """__str__(SelectionGeometry self) -> std::string"""
10511  return _IMP_atom.SelectionGeometry___str__(self)
10512 
10513 
10514  def __repr__(self):
10515  """__repr__(SelectionGeometry self) -> std::string"""
10516  return _IMP_atom.SelectionGeometry___repr__(self)
10517 
10518 
10519  @staticmethod
10520  def get_from(o):
10521  return _object_cast_to_SelectionGeometry(o)
10522 
10523 SelectionGeometry_swigregister = _IMP_atom.SelectionGeometry_swigregister
10524 SelectionGeometry_swigregister(SelectionGeometry)
10525 
10526 
10527 def get_rmsd(*args):
10528  """
10529  get_rmsd(IMP::core::XYZs const & s0, IMP::core::XYZs const & s1) -> double
10530  get_rmsd(Selection s0, Selection s1) -> double
10531  """
10532  return _IMP_atom.get_rmsd(*args)
10533 
10534 def get_rmsd_transforming_first(*args):
10535  """
10536  get_rmsd_transforming_first(Transformation3D tr, IMP::core::XYZs const & s0, IMP::core::XYZs const & s1) -> double
10537  get_rmsd_transforming_first(Transformation3D tr, Selection s0, Selection s1) -> double
10538  """
10539  return _IMP_atom.get_rmsd_transforming_first(*args)
10540 
10541 def get_placement_score(source, target):
10542  """get_placement_score(IMP::core::XYZs const & source, IMP::core::XYZs const & target) -> IMP::FloatPair"""
10543  return _IMP_atom.get_placement_score(source, target)
10544 
10545 def get_component_placement_score(ref1, ref2, mdl1, mdl2):
10546  """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"""
10547  return _IMP_atom.get_component_placement_score(ref1, ref2, mdl1, mdl2)
10548 
10549 def get_pairwise_rmsd_score(ref1, ref2, mdl1, mdl2):
10550  """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"""
10551  return _IMP_atom.get_pairwise_rmsd_score(ref1, ref2, mdl1, mdl2)
10552 
10553 def get_radius_of_gyration(*args):
10554  """
10555  get_radius_of_gyration(Selection s) -> double
10556  get_radius_of_gyration(IMP::ParticlesTemp const & ps, bool weighted=True) -> double
10557  get_radius_of_gyration(IMP::ParticlesTemp const & ps) -> double
10558  """
10559  return _IMP_atom.get_radius_of_gyration(*args)
10560 class ForceFieldParameters(IMP.Object):
10561  """Proxy of C++ IMP::atom::ForceFieldParameters class."""
10562 
10563  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
10564 
10565  def __init__(self):
10566  """__init__(IMP::atom::ForceFieldParameters self) -> ForceFieldParameters"""
10567  this = _IMP_atom.new_ForceFieldParameters()
10568  try:
10569  self.this.append(this)
10570  except __builtin__.Exception:
10571  self.this = this
10572 
10573  def get_radius(self, atom):
10574  """get_radius(ForceFieldParameters self, Atom atom) -> IMP::Float"""
10575  return _IMP_atom.ForceFieldParameters_get_radius(self, atom)
10576 
10577 
10578  def get_epsilon(self, atom):
10579  """get_epsilon(ForceFieldParameters self, Atom atom) -> IMP::Float"""
10580  return _IMP_atom.ForceFieldParameters_get_epsilon(self, atom)
10581 
10582 
10583  def add_radii(self, *args):
10584  """
10585  add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0, FloatKey radius_key)
10586  add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0)
10587  add_radii(ForceFieldParameters self, Hierarchy mhd)
10588  """
10589  return _IMP_atom.ForceFieldParameters_add_radii(self, *args)
10590 
10591 
10592  def add_well_depths(self, mhd):
10593  """add_well_depths(ForceFieldParameters self, Hierarchy mhd)"""
10594  return _IMP_atom.ForceFieldParameters_add_well_depths(self, mhd)
10595 
10596 
10597  def add_bonds(self, mhd):
10598  """add_bonds(ForceFieldParameters self, Hierarchy mhd)"""
10599  return _IMP_atom.ForceFieldParameters_add_bonds(self, mhd)
10600 
10601  __swig_destroy__ = _IMP_atom.delete_ForceFieldParameters
10602  __del__ = lambda self: None
10603 
10604  def __str__(self):
10605  """__str__(ForceFieldParameters self) -> std::string"""
10606  return _IMP_atom.ForceFieldParameters___str__(self)
10607 
10608 
10609  def __repr__(self):
10610  """__repr__(ForceFieldParameters self) -> std::string"""
10611  return _IMP_atom.ForceFieldParameters___repr__(self)
10612 
10613 
10614  @staticmethod
10615  def get_from(o):
10616  return _object_cast_to_ForceFieldParameters(o)
10617 
10618 ForceFieldParameters_swigregister = _IMP_atom.ForceFieldParameters_swigregister
10619 ForceFieldParameters_swigregister(ForceFieldParameters)
10620 
10621 class CHARMMAtomTopology(object):
10622  """Proxy of C++ IMP::atom::CHARMMAtomTopology class."""
10623 
10624  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
10625 
10626  def __init__(self, *args):
10627  """
10628  __init__(IMP::atom::CHARMMAtomTopology self, std::string name) -> CHARMMAtomTopology
10629  __init__(IMP::atom::CHARMMAtomTopology self, std::string name, CHARMMAtomTopology other) -> CHARMMAtomTopology
10630  """
10631  this = _IMP_atom.new_CHARMMAtomTopology(*args)
10632  try:
10633  self.this.append(this)
10634  except __builtin__.Exception:
10635  self.this = this
10636 
10637  def get_name(self):
10638  """get_name(CHARMMAtomTopology self) -> std::string"""
10639  return _IMP_atom.CHARMMAtomTopology_get_name(self)
10640 
10641 
10642  def get_charmm_type(self):
10643  """get_charmm_type(CHARMMAtomTopology self) -> std::string"""
10644  return _IMP_atom.CHARMMAtomTopology_get_charmm_type(self)
10645 
10646 
10647  def get_charge(self):
10648  """get_charge(CHARMMAtomTopology self) -> double"""
10649  return _IMP_atom.CHARMMAtomTopology_get_charge(self)
10650 
10651 
10652  def set_charmm_type(self, charmm_type):
10653  """set_charmm_type(CHARMMAtomTopology self, std::string charmm_type)"""
10654  return _IMP_atom.CHARMMAtomTopology_set_charmm_type(self, charmm_type)
10655 
10656 
10657  def set_charge(self, charge):
10658  """set_charge(CHARMMAtomTopology self, double charge)"""
10659  return _IMP_atom.CHARMMAtomTopology_set_charge(self, charge)
10660 
10661 
10662  def show(self, *args):
10663  """
10664  show(CHARMMAtomTopology self, _ostream out)
10665  show(CHARMMAtomTopology self)
10666  """
10667  return _IMP_atom.CHARMMAtomTopology_show(self, *args)
10668 
10669 
10670  def __str__(self):
10671  """__str__(CHARMMAtomTopology self) -> std::string"""
10672  return _IMP_atom.CHARMMAtomTopology___str__(self)
10673 
10674 
10675  def __repr__(self):
10676  """__repr__(CHARMMAtomTopology self) -> std::string"""
10677  return _IMP_atom.CHARMMAtomTopology___repr__(self)
10678 
10679  __swig_destroy__ = _IMP_atom.delete_CHARMMAtomTopology
10680  __del__ = lambda self: None
10681 CHARMMAtomTopology_swigregister = _IMP_atom.CHARMMAtomTopology_swigregister
10682 CHARMMAtomTopology_swigregister(CHARMMAtomTopology)
10683 
10684 class CHARMMBondEndpoint(object):
10685  """Proxy of C++ IMP::atom::CHARMMBondEndpoint class."""
10686 
10687  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
10688 
10689  def __init__(self, atom_name, residue=None):
10690  """
10691  __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name, CHARMMResidueTopology residue=None) -> CHARMMBondEndpoint
10692  __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name) -> CHARMMBondEndpoint
10693  """
10694  this = _IMP_atom.new_CHARMMBondEndpoint(atom_name, residue)
10695  try:
10696  self.this.append(this)
10697  except __builtin__.Exception:
10698  self.this = this
10699 
10700  def get_atom_name(self):
10701  """get_atom_name(CHARMMBondEndpoint self) -> std::string"""
10702  return _IMP_atom.CHARMMBondEndpoint_get_atom_name(self)
10703 
10704 
10705  def get_atom(self, current_residue, previous_residue, next_residue, resmap):
10706  """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"""
10707  return _IMP_atom.CHARMMBondEndpoint_get_atom(self, current_residue, previous_residue, next_residue, resmap)
10708 
10709 
10710  def show(self, *args):
10711  """
10712  show(CHARMMBondEndpoint self, _ostream out)
10713  show(CHARMMBondEndpoint self)
10714  """
10715  return _IMP_atom.CHARMMBondEndpoint_show(self, *args)
10716 
10717 
10718  def __str__(self):
10719  """__str__(CHARMMBondEndpoint self) -> std::string"""
10720  return _IMP_atom.CHARMMBondEndpoint___str__(self)
10721 
10722 
10723  def __repr__(self):
10724  """__repr__(CHARMMBondEndpoint self) -> std::string"""
10725  return _IMP_atom.CHARMMBondEndpoint___repr__(self)
10726 
10727  __swig_destroy__ = _IMP_atom.delete_CHARMMBondEndpoint
10728  __del__ = lambda self: None
10729 CHARMMBondEndpoint_swigregister = _IMP_atom.CHARMMBondEndpoint_swigregister
10730 CHARMMBondEndpoint_swigregister(CHARMMBondEndpoint)
10731 
10732 class CHARMMDihedral(object):
10733  """Proxy of C++ IMP::atom::CHARMMConnection<(4)> class."""
10734 
10735  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
10736  __repr__ = _swig_repr
10737 
10738  def __init__(self, atoms):
10739  """__init__(IMP::atom::CHARMMConnection<(4)> self, IMP::Strings const & atoms) -> CHARMMDihedral"""
10740  this = _IMP_atom.new_CHARMMDihedral(atoms)
10741  try:
10742  self.this.append(this)
10743  except __builtin__.Exception:
10744  self.this = this
10745 
10746  def get_endpoint(self, i):
10747  """get_endpoint(CHARMMDihedral self, unsigned int i) -> CHARMMBondEndpoint"""
10748  return _IMP_atom.CHARMMDihedral_get_endpoint(self, i)
10749 
10750 
10751  def get_contains_atom(self, name):
10752  """get_contains_atom(CHARMMDihedral self, std::string name) -> bool"""
10753  return _IMP_atom.CHARMMDihedral_get_contains_atom(self, name)
10754 
10755 
10756  def show(self, *args):
10757  """
10758  show(CHARMMDihedral self, _ostream out)
10759  show(CHARMMDihedral self)
10760  """
10761  return _IMP_atom.CHARMMDihedral_show(self, *args)
10762 
10763  __swig_destroy__ = _IMP_atom.delete_CHARMMDihedral
10764  __del__ = lambda self: None
10765 CHARMMDihedral_swigregister = _IMP_atom.CHARMMDihedral_swigregister
10766 CHARMMDihedral_swigregister(CHARMMDihedral)
10767 
10768 class CHARMMInternalCoordinate(CHARMMDihedral):
10769  """Proxy of C++ IMP::atom::CHARMMInternalCoordinate class."""
10770 
10771  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
10772 
10773  def __init__(self, *args):
10774  """
10775  __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
10776  __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
10777  """
10778  this = _IMP_atom.new_CHARMMInternalCoordinate(*args)
10779  try:
10780  self.this.append(this)
10781  except __builtin__.Exception:
10782  self.this = this
10783 
10784  def get_first_distance(self):
10785  """get_first_distance(CHARMMInternalCoordinate self) -> float"""
10786  return _IMP_atom.CHARMMInternalCoordinate_get_first_distance(self)
10787 
10788 
10789  def get_second_distance(self):
10790  """get_second_distance(CHARMMInternalCoordinate self) -> float"""
10791  return _IMP_atom.CHARMMInternalCoordinate_get_second_distance(self)
10792 
10793 
10794  def get_first_angle(self):
10795  """get_first_angle(CHARMMInternalCoordinate self) -> float"""
10796  return _IMP_atom.CHARMMInternalCoordinate_get_first_angle(self)
10797 
10798 
10799  def get_second_angle(self):
10800  """get_second_angle(CHARMMInternalCoordinate self) -> float"""
10801  return _IMP_atom.CHARMMInternalCoordinate_get_second_angle(self)
10802 
10803 
10804  def get_dihedral(self):
10805  """get_dihedral(CHARMMInternalCoordinate self) -> float"""
10806  return _IMP_atom.CHARMMInternalCoordinate_get_dihedral(self)
10807 
10808 
10809  def get_improper(self):
10810  """get_improper(CHARMMInternalCoordinate self) -> bool"""
10811  return _IMP_atom.CHARMMInternalCoordinate_get_improper(self)
10812 
10813 
10814  def show(self, *args):
10815  """
10816  show(CHARMMInternalCoordinate self, _ostream out)
10817  show(CHARMMInternalCoordinate self)
10818  """
10819  return _IMP_atom.CHARMMInternalCoordinate_show(self, *args)
10820 
10821 
10822  def __str__(self):
10823  """__str__(CHARMMInternalCoordinate self) -> std::string"""
10824  return _IMP_atom.CHARMMInternalCoordinate___str__(self)
10825 
10826 
10827  def __repr__(self):
10828  """__repr__(CHARMMInternalCoordinate self) -> std::string"""
10829  return _IMP_atom.CHARMMInternalCoordinate___repr__(self)
10830 
10831  __swig_destroy__ = _IMP_atom.delete_CHARMMInternalCoordinate
10832  __del__ = lambda self: None
10833 CHARMMInternalCoordinate_swigregister = _IMP_atom.CHARMMInternalCoordinate_swigregister
10834 CHARMMInternalCoordinate_swigregister(CHARMMInternalCoordinate)
10835 
10836 class CHARMMResidueTopologyBase(IMP.Object):
10837  """Proxy of C++ IMP::atom::CHARMMResidueTopologyBase class."""
10838 
10839  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
10840 
10841  def __init__(self, *args, **kwargs):
10842  raise AttributeError("No constructor defined")
10843 
10844  def get_type(self):
10845  """get_type(CHARMMResidueTopologyBase self) -> std::string"""
10846  return _IMP_atom.CHARMMResidueTopologyBase_get_type(self)
10847 
10848 
10849  def get_number_of_atoms(self):
10850  """get_number_of_atoms(CHARMMResidueTopologyBase self) -> unsigned int"""
10851  return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_atoms(self)
10852 
10853 
10854  def add_atom(self, atom):
10855  """add_atom(CHARMMResidueTopologyBase self, CHARMMAtomTopology atom)"""
10856  return _IMP_atom.CHARMMResidueTopologyBase_add_atom(self, atom)
10857 
10858 
10859  def get_atom(self, *args):
10860  """
10861  get_atom(CHARMMResidueTopologyBase self, unsigned int i) -> CHARMMAtomTopology
10862  get_atom(CHARMMResidueTopologyBase self, AtomType type) -> CHARMMAtomTopology
10863  get_atom(CHARMMResidueTopologyBase self, std::string name) -> CHARMMAtomTopology
10864  """
10865  return _IMP_atom.CHARMMResidueTopologyBase_get_atom(self, *args)
10866 
10867 
10868  def get_number_of_bonds(self):
10869  """get_number_of_bonds(CHARMMResidueTopologyBase self) -> unsigned int"""
10870  return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_bonds(self)
10871 
10872 
10873  def add_bond(self, bond):
10874  """add_bond(CHARMMResidueTopologyBase self, IMP::atom::CHARMMBond const & bond)"""
10875  return _IMP_atom.CHARMMResidueTopologyBase_add_bond(self, bond)
10876 
10877 
10878  def get_number_of_angles(self):
10879  """get_number_of_angles(CHARMMResidueTopologyBase self) -> unsigned int"""
10880  return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_angles(self)
10881 
10882 
10883  def add_angle(self, bond):
10884  """add_angle(CHARMMResidueTopologyBase self, IMP::atom::CHARMMAngle const & bond)"""
10885  return _IMP_atom.CHARMMResidueTopologyBase_add_angle(self, bond)
10886 
10887 
10888  def get_number_of_dihedrals(self):
10889  """get_number_of_dihedrals(CHARMMResidueTopologyBase self) -> unsigned int"""
10890  return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_dihedrals(self)
10891 
10892 
10893  def add_dihedral(self, bond):
10894  """add_dihedral(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
10895  return _IMP_atom.CHARMMResidueTopologyBase_add_dihedral(self, bond)
10896 
10897 
10898  def get_number_of_impropers(self):
10899  """get_number_of_impropers(CHARMMResidueTopologyBase self) -> unsigned int"""
10900  return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_impropers(self)
10901 
10902 
10903  def add_improper(self, bond):
10904  """add_improper(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
10905  return _IMP_atom.CHARMMResidueTopologyBase_add_improper(self, bond)
10906 
10907 
10908  def get_number_of_internal_coordinates(self):
10909  """get_number_of_internal_coordinates(CHARMMResidueTopologyBase self) -> unsigned int"""
10910  return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_internal_coordinates(self)
10911 
10912 
10913  def add_internal_coordinate(self, ic):
10914  """add_internal_coordinate(CHARMMResidueTopologyBase self, CHARMMInternalCoordinate ic)"""
10915  return _IMP_atom.CHARMMResidueTopologyBase_add_internal_coordinate(self, ic)
10916 
10917 
10918  def get_internal_coordinate(self, index):
10919  """get_internal_coordinate(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMInternalCoordinate"""
10920  return _IMP_atom.CHARMMResidueTopologyBase_get_internal_coordinate(self, index)
10921 
10922 
10923  def get_bond(self, index):
10924  """get_bond(CHARMMResidueTopologyBase self, unsigned int index) -> IMP::atom::CHARMMBond const &"""
10925  return _IMP_atom.CHARMMResidueTopologyBase_get_bond(self, index)
10926 
10927 
10928  def get_angle(self, index):
10929  """get_angle(CHARMMResidueTopologyBase self, unsigned int index) -> IMP::atom::CHARMMAngle const &"""
10930  return _IMP_atom.CHARMMResidueTopologyBase_get_angle(self, index)
10931 
10932 
10933  def get_dihedral(self, index):
10934  """get_dihedral(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
10935  return _IMP_atom.CHARMMResidueTopologyBase_get_dihedral(self, index)
10936 
10937 
10938  def get_improper(self, index):
10939  """get_improper(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
10940  return _IMP_atom.CHARMMResidueTopologyBase_get_improper(self, index)
10941 
10942 
10943  def get_version_info(self):
10944  """get_version_info(CHARMMResidueTopologyBase self) -> VersionInfo"""
10945  return _IMP_atom.CHARMMResidueTopologyBase_get_version_info(self)
10946 
10947 
10948  def __str__(self):
10949  """__str__(CHARMMResidueTopologyBase self) -> std::string"""
10950  return _IMP_atom.CHARMMResidueTopologyBase___str__(self)
10951 
10952 
10953  def __repr__(self):
10954  """__repr__(CHARMMResidueTopologyBase self) -> std::string"""
10955  return _IMP_atom.CHARMMResidueTopologyBase___repr__(self)
10956 
10957 
10958  @staticmethod
10959  def get_from(o):
10960  return _object_cast_to_CHARMMResidueTopologyBase(o)
10961 
10962 CHARMMResidueTopologyBase_swigregister = _IMP_atom.CHARMMResidueTopologyBase_swigregister
10963 CHARMMResidueTopologyBase_swigregister(CHARMMResidueTopologyBase)
10964 
10965 class CHARMMIdealResidueTopology(CHARMMResidueTopologyBase):
10966  """Proxy of C++ IMP::atom::CHARMMIdealResidueTopology class."""
10967 
10968  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
10969 
10970  def __init__(self, *args):
10971  """
10972  __init__(IMP::atom::CHARMMIdealResidueTopology self, std::string type) -> CHARMMIdealResidueTopology
10973  __init__(IMP::atom::CHARMMIdealResidueTopology self, ResidueType type) -> CHARMMIdealResidueTopology
10974  """
10975  this = _IMP_atom.new_CHARMMIdealResidueTopology(*args)
10976  try:
10977  self.this.append(this)
10978  except __builtin__.Exception:
10979  self.this = this
10980 
10981  def remove_atom(self, name):
10982  """remove_atom(CHARMMIdealResidueTopology self, std::string name)"""
10983  return _IMP_atom.CHARMMIdealResidueTopology_remove_atom(self, name)
10984 
10985 
10986  def set_default_first_patch(self, patch):
10987  """set_default_first_patch(CHARMMIdealResidueTopology self, std::string patch)"""
10988  return _IMP_atom.CHARMMIdealResidueTopology_set_default_first_patch(self, patch)
10989 
10990 
10991  def set_default_last_patch(self, patch):
10992  """set_default_last_patch(CHARMMIdealResidueTopology self, std::string patch)"""
10993  return _IMP_atom.CHARMMIdealResidueTopology_set_default_last_patch(self, patch)
10994 
10995 
10996  def get_default_first_patch(self):
10997  """get_default_first_patch(CHARMMIdealResidueTopology self) -> std::string"""
10998  return _IMP_atom.CHARMMIdealResidueTopology_get_default_first_patch(self)
10999 
11000 
11001  def get_default_last_patch(self):
11002  """get_default_last_patch(CHARMMIdealResidueTopology self) -> std::string"""
11003  return _IMP_atom.CHARMMIdealResidueTopology_get_default_last_patch(self)
11004 
11005 
11006  def __str__(self):
11007  """__str__(CHARMMIdealResidueTopology self) -> std::string"""
11008  return _IMP_atom.CHARMMIdealResidueTopology___str__(self)
11009 
11010 
11011  def __repr__(self):
11012  """__repr__(CHARMMIdealResidueTopology self) -> std::string"""
11013  return _IMP_atom.CHARMMIdealResidueTopology___repr__(self)
11014 
11015 
11016  @staticmethod
11017  def get_from(o):
11018  return _object_cast_to_CHARMMIdealResidueTopology(o)
11019 
11020 CHARMMIdealResidueTopology_swigregister = _IMP_atom.CHARMMIdealResidueTopology_swigregister
11021 CHARMMIdealResidueTopology_swigregister(CHARMMIdealResidueTopology)
11022 
11023 class CHARMMPatch(CHARMMResidueTopologyBase):
11024  """Proxy of C++ IMP::atom::CHARMMPatch class."""
11025 
11026  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
11027 
11028  def __init__(self, type):
11029  """__init__(IMP::atom::CHARMMPatch self, std::string type) -> CHARMMPatch"""
11030  this = _IMP_atom.new_CHARMMPatch(type)
11031  try:
11032  self.this.append(this)
11033  except __builtin__.Exception:
11034  self.this = this
11035 
11036  def add_removed_atom(self, name):
11037  """add_removed_atom(CHARMMPatch self, std::string name)"""
11038  return _IMP_atom.CHARMMPatch_add_removed_atom(self, name)
11039 
11040 
11041  def get_number_of_removed_atoms(self):
11042  """get_number_of_removed_atoms(CHARMMPatch self) -> unsigned int"""
11043  return _IMP_atom.CHARMMPatch_get_number_of_removed_atoms(self)
11044 
11045 
11046  def get_removed_atom(self, i):
11047  """get_removed_atom(CHARMMPatch self, unsigned int i) -> std::string"""
11048  return _IMP_atom.CHARMMPatch_get_removed_atom(self, i)
11049 
11050 
11051  def apply(self, *args):
11052  """
11053  apply(CHARMMPatch self, CHARMMResidueTopology res)
11054  apply(CHARMMPatch self, CHARMMResidueTopology res1, CHARMMResidueTopology res2)
11055  """
11056  return _IMP_atom.CHARMMPatch_apply(self, *args)
11057 
11058 
11059  def __str__(self):
11060  """__str__(CHARMMPatch self) -> std::string"""
11061  return _IMP_atom.CHARMMPatch___str__(self)
11062 
11063 
11064  def __repr__(self):
11065  """__repr__(CHARMMPatch self) -> std::string"""
11066  return _IMP_atom.CHARMMPatch___repr__(self)
11067 
11068 
11069  @staticmethod
11070  def get_from(o):
11071  return _object_cast_to_CHARMMPatch(o)
11072 
11073 CHARMMPatch_swigregister = _IMP_atom.CHARMMPatch_swigregister
11074 CHARMMPatch_swigregister(CHARMMPatch)
11075 
11076 class CHARMMResidueTopology(CHARMMIdealResidueTopology):
11077  """Proxy of C++ IMP::atom::CHARMMResidueTopology class."""
11078 
11079  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
11080 
11081  def __init__(self, *args):
11082  """
11083  __init__(IMP::atom::CHARMMResidueTopology self, ResidueType type) -> CHARMMResidueTopology
11084  __init__(IMP::atom::CHARMMResidueTopology self, CHARMMIdealResidueTopology ideal) -> CHARMMResidueTopology
11085  """
11086  this = _IMP_atom.new_CHARMMResidueTopology(*args)
11087  try:
11088  self.this.append(this)
11089  except __builtin__.Exception:
11090  self.this = this
11091 
11092  def get_patched(self):
11093  """get_patched(CHARMMResidueTopology self) -> bool"""
11094  return _IMP_atom.CHARMMResidueTopology_get_patched(self)
11095 
11096 
11097  def set_patched(self, patched):
11098  """set_patched(CHARMMResidueTopology self, bool patched)"""
11099  return _IMP_atom.CHARMMResidueTopology_set_patched(self, patched)
11100 
11101 
11102  def __str__(self):
11103  """__str__(CHARMMResidueTopology self) -> std::string"""
11104  return _IMP_atom.CHARMMResidueTopology___str__(self)
11105 
11106 
11107  def __repr__(self):
11108  """__repr__(CHARMMResidueTopology self) -> std::string"""
11109  return _IMP_atom.CHARMMResidueTopology___repr__(self)
11110 
11111 
11112  @staticmethod
11113  def get_from(o):
11114  return _object_cast_to_CHARMMResidueTopology(o)
11115 
11116 CHARMMResidueTopology_swigregister = _IMP_atom.CHARMMResidueTopology_swigregister
11117 CHARMMResidueTopology_swigregister(CHARMMResidueTopology)
11118 
11119 class CHARMMAtom(Atom):
11120  """Proxy of C++ IMP::atom::CHARMMAtom class."""
11121 
11122  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
11123 
11124  def __init__(self, *args):
11125  """
11126  __init__(IMP::atom::CHARMMAtom self) -> CHARMMAtom
11127  __init__(IMP::atom::CHARMMAtom self, Model m, ParticleIndex id) -> CHARMMAtom
11128  __init__(IMP::atom::CHARMMAtom self, _ParticleAdaptor d) -> CHARMMAtom
11129  """
11130  this = _IMP_atom.new_CHARMMAtom(*args)
11131  try:
11132  self.this.append(this)
11133  except __builtin__.Exception:
11134  self.this = this
11135 
11136  def show(self, *args):
11137  """
11138  show(CHARMMAtom self, _ostream out)
11139  show(CHARMMAtom self)
11140  """
11141  return _IMP_atom.CHARMMAtom_show(self, *args)
11142 
11143 
11144  def setup_particle(*args):
11145  """
11146  setup_particle(Model m, ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
11147  setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
11148  """
11149  return _IMP_atom.CHARMMAtom_setup_particle(*args)
11150 
11151  setup_particle = staticmethod(setup_particle)
11152 
11153  def get_charmm_type(self):
11154  """get_charmm_type(CHARMMAtom self) -> IMP::String"""
11155  return _IMP_atom.CHARMMAtom_get_charmm_type(self)
11156 
11157 
11158  def set_charmm_type(self, t):
11159  """set_charmm_type(CHARMMAtom self, IMP::String t)"""
11160  return _IMP_atom.CHARMMAtom_set_charmm_type(self, t)
11161 
11162 
11163  def get_is_setup(*args):
11164  """
11165  get_is_setup(_ParticleAdaptor p) -> bool
11166  get_is_setup(Model m, ParticleIndex pi) -> bool
11167  """
11168  return _IMP_atom.CHARMMAtom_get_is_setup(*args)
11169 
11170  get_is_setup = staticmethod(get_is_setup)
11171 
11172  def get_charmm_type_key():
11173  """get_charmm_type_key() -> StringKey"""
11174  return _IMP_atom.CHARMMAtom_get_charmm_type_key()
11175 
11176  get_charmm_type_key = staticmethod(get_charmm_type_key)
11177 
11178  def add_attribute(self, *args):
11179  """
11180  add_attribute(CHARMMAtom self, FloatKey k, IMP::Float v, bool opt)
11181  add_attribute(CHARMMAtom self, FloatKey a0, IMP::Float a1)
11182  add_attribute(CHARMMAtom self, IntKey a0, IMP::Int a1)
11183  add_attribute(CHARMMAtom self, StringKey a0, IMP::String a1)
11184  add_attribute(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
11185  add_attribute(CHARMMAtom self, ObjectKey a0, Object a1)
11186  """
11187  return _IMP_atom.CHARMMAtom_add_attribute(self, *args)
11188 
11189 
11190  def get_value(self, *args):
11191  """
11192  get_value(CHARMMAtom self, FloatKey a0) -> IMP::Float
11193  get_value(CHARMMAtom self, IntKey a0) -> IMP::Int
11194  get_value(CHARMMAtom self, StringKey a0) -> IMP::String
11195  get_value(CHARMMAtom self, ParticleIndexKey a0) -> Particle
11196  get_value(CHARMMAtom self, ObjectKey a0) -> Object
11197  """
11198  return _IMP_atom.CHARMMAtom_get_value(self, *args)
11199 
11200 
11201  def set_value(self, *args):
11202  """
11203  set_value(CHARMMAtom self, FloatKey a0, IMP::Float a1)
11204  set_value(CHARMMAtom self, IntKey a0, IMP::Int a1)
11205  set_value(CHARMMAtom self, StringKey a0, IMP::String a1)
11206  set_value(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
11207  set_value(CHARMMAtom self, ObjectKey a0, Object a1)
11208  """
11209  return _IMP_atom.CHARMMAtom_set_value(self, *args)
11210 
11211 
11212  def remove_attribute(self, *args):
11213  """
11214  remove_attribute(CHARMMAtom self, FloatKey a0)
11215  remove_attribute(CHARMMAtom self, IntKey a0)
11216  remove_attribute(CHARMMAtom self, StringKey a0)
11217  remove_attribute(CHARMMAtom self, ParticleIndexKey a0)
11218  remove_attribute(CHARMMAtom self, ObjectKey a0)
11219  """
11220  return _IMP_atom.CHARMMAtom_remove_attribute(self, *args)
11221 
11222 
11223  def has_attribute(self, *args):
11224  """
11225  has_attribute(CHARMMAtom self, FloatKey a0) -> bool
11226  has_attribute(CHARMMAtom self, IntKey a0) -> bool
11227  has_attribute(CHARMMAtom self, StringKey a0) -> bool
11228  has_attribute(CHARMMAtom self, ParticleIndexKey a0) -> bool
11229  has_attribute(CHARMMAtom self, ObjectKey a0) -> bool
11230  """
11231  return _IMP_atom.CHARMMAtom_has_attribute(self, *args)
11232 
11233 
11234  def get_derivative(self, a0):
11235  """get_derivative(CHARMMAtom self, FloatKey a0) -> double"""
11236  return _IMP_atom.CHARMMAtom_get_derivative(self, a0)
11237 
11238 
11239  def get_name(self):
11240  """get_name(CHARMMAtom self) -> std::string"""
11241  return _IMP_atom.CHARMMAtom_get_name(self)
11242 
11243 
11244  def clear_caches(self):
11245  """clear_caches(CHARMMAtom self)"""
11246  return _IMP_atom.CHARMMAtom_clear_caches(self)
11247 
11248 
11249  def set_name(self, a0):
11250  """set_name(CHARMMAtom self, std::string a0)"""
11251  return _IMP_atom.CHARMMAtom_set_name(self, a0)
11252 
11253 
11254  def set_check_level(self, a0):
11255  """set_check_level(CHARMMAtom self, IMP::CheckLevel a0)"""
11256  return _IMP_atom.CHARMMAtom_set_check_level(self, a0)
11257 
11258 
11259  def add_to_derivative(self, a0, a1, a2):
11260  """add_to_derivative(CHARMMAtom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
11261  return _IMP_atom.CHARMMAtom_add_to_derivative(self, a0, a1, a2)
11262 
11263 
11264  def set_is_optimized(self, a0, a1):
11265  """set_is_optimized(CHARMMAtom self, FloatKey a0, bool a1)"""
11266  return _IMP_atom.CHARMMAtom_set_is_optimized(self, a0, a1)
11267 
11268 
11269  def get_is_optimized(self, a0):
11270  """get_is_optimized(CHARMMAtom self, FloatKey a0) -> bool"""
11271  return _IMP_atom.CHARMMAtom_get_is_optimized(self, a0)
11272 
11273 
11274  def get_check_level(self):
11275  """get_check_level(CHARMMAtom self) -> IMP::CheckLevel"""
11276  return _IMP_atom.CHARMMAtom_get_check_level(self)
11277 
11278 
11279  def __eq__(self, *args):
11280  """
11281  __eq__(CHARMMAtom self, CHARMMAtom o) -> bool
11282  __eq__(CHARMMAtom self, Particle d) -> bool
11283  """
11284  return _IMP_atom.CHARMMAtom___eq__(self, *args)
11285 
11286 
11287  def __ne__(self, *args):
11288  """
11289  __ne__(CHARMMAtom self, CHARMMAtom o) -> bool
11290  __ne__(CHARMMAtom self, Particle d) -> bool
11291  """
11292  return _IMP_atom.CHARMMAtom___ne__(self, *args)
11293 
11294 
11295  def __le__(self, *args):
11296  """
11297  __le__(CHARMMAtom self, CHARMMAtom o) -> bool
11298  __le__(CHARMMAtom self, Particle d) -> bool
11299  """
11300  return _IMP_atom.CHARMMAtom___le__(self, *args)
11301 
11302 
11303  def __lt__(self, *args):
11304  """
11305  __lt__(CHARMMAtom self, CHARMMAtom o) -> bool
11306  __lt__(CHARMMAtom self, Particle d) -> bool
11307  """
11308  return _IMP_atom.CHARMMAtom___lt__(self, *args)
11309 
11310 
11311  def __ge__(self, *args):
11312  """
11313  __ge__(CHARMMAtom self, CHARMMAtom o) -> bool
11314  __ge__(CHARMMAtom self, Particle d) -> bool
11315  """
11316  return _IMP_atom.CHARMMAtom___ge__(self, *args)
11317 
11318 
11319  def __gt__(self, *args):
11320  """
11321  __gt__(CHARMMAtom self, CHARMMAtom o) -> bool
11322  __gt__(CHARMMAtom self, Particle d) -> bool
11323  """
11324  return _IMP_atom.CHARMMAtom___gt__(self, *args)
11325 
11326 
11327  def __hash__(self):
11328  """__hash__(CHARMMAtom self) -> std::size_t"""
11329  return _IMP_atom.CHARMMAtom___hash__(self)
11330 
11331 
11332  def __str__(self):
11333  """__str__(CHARMMAtom self) -> std::string"""
11334  return _IMP_atom.CHARMMAtom___str__(self)
11335 
11336 
11337  def __repr__(self):
11338  """__repr__(CHARMMAtom self) -> std::string"""
11339  return _IMP_atom.CHARMMAtom___repr__(self)
11340 
11341  __swig_destroy__ = _IMP_atom.delete_CHARMMAtom
11342  __del__ = lambda self: None
11343 CHARMMAtom_swigregister = _IMP_atom.CHARMMAtom_swigregister
11344 CHARMMAtom_swigregister(CHARMMAtom)
11345 
11346 def CHARMMAtom_setup_particle(*args):
11347  """
11348  setup_particle(Model m, ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
11349  CHARMMAtom_setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
11350  """
11351  return _IMP_atom.CHARMMAtom_setup_particle(*args)
11352 
11353 def CHARMMAtom_get_is_setup(*args):
11354  """
11355  get_is_setup(_ParticleAdaptor p) -> bool
11356  CHARMMAtom_get_is_setup(Model m, ParticleIndex pi) -> bool
11357  """
11358  return _IMP_atom.CHARMMAtom_get_is_setup(*args)
11359 
11360 def CHARMMAtom_get_charmm_type_key():
11361  """CHARMMAtom_get_charmm_type_key() -> StringKey"""
11362  return _IMP_atom.CHARMMAtom_get_charmm_type_key()
11363 
11364 
11365 def get_charmm_untyped_atoms(hierarchy):
11366  """get_charmm_untyped_atoms(Hierarchy hierarchy) -> IMP::atom::Atoms"""
11367  return _IMP_atom.get_charmm_untyped_atoms(hierarchy)
11368 
11369 def remove_charmm_untyped_atoms(hierarchy):
11370  """remove_charmm_untyped_atoms(Hierarchy hierarchy)"""
11371  return _IMP_atom.remove_charmm_untyped_atoms(hierarchy)
11372 class CHARMMBondParameters(object):
11373  """Proxy of C++ IMP::atom::CHARMMBondParameters class."""
11374 
11375  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
11376  force_constant = _swig_property(_IMP_atom.CHARMMBondParameters_force_constant_get, _IMP_atom.CHARMMBondParameters_force_constant_set)
11377  ideal = _swig_property(_IMP_atom.CHARMMBondParameters_ideal_get, _IMP_atom.CHARMMBondParameters_ideal_set)
11378 
11379  def __init__(self):
11380  """__init__(IMP::atom::CHARMMBondParameters self) -> CHARMMBondParameters"""
11381  this = _IMP_atom.new_CHARMMBondParameters()
11382  try:
11383  self.this.append(this)
11384  except __builtin__.Exception:
11385  self.this = this
11386 
11387  def show(self, *args):
11388  """
11389  show(CHARMMBondParameters self, _ostream out)
11390  show(CHARMMBondParameters self)
11391  """
11392  return _IMP_atom.CHARMMBondParameters_show(self, *args)
11393 
11394 
11395  def __str__(self):
11396  """__str__(CHARMMBondParameters self) -> std::string"""
11397  return _IMP_atom.CHARMMBondParameters___str__(self)
11398 
11399 
11400  def __repr__(self):
11401  """__repr__(CHARMMBondParameters self) -> std::string"""
11402  return _IMP_atom.CHARMMBondParameters___repr__(self)
11403 
11404  __swig_destroy__ = _IMP_atom.delete_CHARMMBondParameters
11405  __del__ = lambda self: None
11406 CHARMMBondParameters_swigregister = _IMP_atom.CHARMMBondParameters_swigregister
11407 CHARMMBondParameters_swigregister(CHARMMBondParameters)
11408 
11409 class CHARMMDihedralParameters(object):
11410  """Proxy of C++ IMP::atom::CHARMMDihedralParameters class."""
11411 
11412  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
11413  force_constant = _swig_property(_IMP_atom.CHARMMDihedralParameters_force_constant_get, _IMP_atom.CHARMMDihedralParameters_force_constant_set)
11414  multiplicity = _swig_property(_IMP_atom.CHARMMDihedralParameters_multiplicity_get, _IMP_atom.CHARMMDihedralParameters_multiplicity_set)
11415  ideal = _swig_property(_IMP_atom.CHARMMDihedralParameters_ideal_get, _IMP_atom.CHARMMDihedralParameters_ideal_set)
11416 
11417  def __init__(self):
11418  """__init__(IMP::atom::CHARMMDihedralParameters self) -> CHARMMDihedralParameters"""
11419  this = _IMP_atom.new_CHARMMDihedralParameters()
11420  try:
11421  self.this.append(this)
11422  except __builtin__.Exception:
11423  self.this = this
11424 
11425  def show(self, *args):
11426  """
11427  show(CHARMMDihedralParameters self, _ostream out)
11428  show(CHARMMDihedralParameters self)
11429  """
11430  return _IMP_atom.CHARMMDihedralParameters_show(self, *args)
11431 
11432 
11433  def __str__(self):
11434  """__str__(CHARMMDihedralParameters self) -> std::string"""
11435  return _IMP_atom.CHARMMDihedralParameters___str__(self)
11436 
11437 
11438  def __repr__(self):
11439  """__repr__(CHARMMDihedralParameters self) -> std::string"""
11440  return _IMP_atom.CHARMMDihedralParameters___repr__(self)
11441 
11442  __swig_destroy__ = _IMP_atom.delete_CHARMMDihedralParameters
11443  __del__ = lambda self: None
11444 CHARMMDihedralParameters_swigregister = _IMP_atom.CHARMMDihedralParameters_swigregister
11445 CHARMMDihedralParameters_swigregister(CHARMMDihedralParameters)
11446 
11447 class CHARMMParameters(ForceFieldParameters):
11448  """Proxy of C++ IMP::atom::CHARMMParameters class."""
11449 
11450  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
11451 
11452  def __init__(self, *args):
11453  """
11454  __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name, bool translate_names_to_pdb=False) -> CHARMMParameters
11455  __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name) -> CHARMMParameters
11456  __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name) -> CHARMMParameters
11457  """
11458  this = _IMP_atom.new_CHARMMParameters(*args)
11459  try:
11460  self.this.append(this)
11461  except __builtin__.Exception:
11462  self.this = this
11463 
11464  def add_residue_topology(self, res):
11465  """add_residue_topology(CHARMMParameters self, CHARMMIdealResidueTopology res)"""
11466  return _IMP_atom.CHARMMParameters_add_residue_topology(self, res)
11467 
11468 
11469  def get_residue_topology(self, type):
11470  """get_residue_topology(CHARMMParameters self, ResidueType type) -> CHARMMIdealResidueTopology"""
11471  return _IMP_atom.CHARMMParameters_get_residue_topology(self, type)
11472 
11473 
11474  def add_patch(self, patch):
11475  """add_patch(CHARMMParameters self, CHARMMPatch patch)"""
11476  return _IMP_atom.CHARMMParameters_add_patch(self, patch)
11477 
11478 
11479  def get_patch(self, name):
11480  """get_patch(CHARMMParameters self, std::string name) -> CHARMMPatch"""
11481  return _IMP_atom.CHARMMParameters_get_patch(self, name)
11482 
11483 
11484  def create_topology(self, hierarchy):
11485  """create_topology(CHARMMParameters self, Hierarchy hierarchy) -> CHARMMTopology"""
11486  return _IMP_atom.CHARMMParameters_create_topology(self, hierarchy)
11487 
11488 
11489  def get_bond_parameters(self, type1, type2):
11490  """get_bond_parameters(CHARMMParameters self, std::string type1, std::string type2) -> CHARMMBondParameters"""
11491  return _IMP_atom.CHARMMParameters_get_bond_parameters(self, type1, type2)
11492 
11493 
11494  def get_angle_parameters(self, type1, type2, type3):
11495  """get_angle_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3) -> CHARMMBondParameters"""
11496  return _IMP_atom.CHARMMParameters_get_angle_parameters(self, type1, type2, type3)
11497 
11498 
11499  def get_dihedral_parameters(self, type1, type2, type3, type4):
11500  """get_dihedral_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> IMP::atom::CHARMMDihedralParametersList"""
11501  return _IMP_atom.CHARMMParameters_get_dihedral_parameters(self, type1, type2, type3, type4)
11502 
11503 
11504  def get_improper_parameters(self, type1, type2, type3, type4):
11505  """get_improper_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> CHARMMDihedralParameters"""
11506  return _IMP_atom.CHARMMParameters_get_improper_parameters(self, type1, type2, type3, type4)
11507 
11508 
11509  def create_angles(self, bonds):
11510  """create_angles(CHARMMParameters self, IMP::Particles bonds) -> IMP::Particles"""
11511  return _IMP_atom.CHARMMParameters_create_angles(self, bonds)
11512 
11513 
11514  def create_dihedrals(self, bonds):
11515  """create_dihedrals(CHARMMParameters self, IMP::Particles bonds) -> IMP::Particles"""
11516  return _IMP_atom.CHARMMParameters_create_dihedrals(self, bonds)
11517 
11518 
11519  def get_version_info(self):
11520  """get_version_info(CHARMMParameters self) -> VersionInfo"""
11521  return _IMP_atom.CHARMMParameters_get_version_info(self)
11522 
11523 
11524  def __str__(self):
11525  """__str__(CHARMMParameters self) -> std::string"""
11526  return _IMP_atom.CHARMMParameters___str__(self)
11527 
11528 
11529  def __repr__(self):
11530  """__repr__(CHARMMParameters self) -> std::string"""
11531  return _IMP_atom.CHARMMParameters___repr__(self)
11532 
11533 
11534  @staticmethod
11535  def get_from(o):
11536  return _object_cast_to_CHARMMParameters(o)
11537 
11538 CHARMMParameters_swigregister = _IMP_atom.CHARMMParameters_swigregister
11539 CHARMMParameters_swigregister(CHARMMParameters)
11540 
11541 
11543  """get_heavy_atom_CHARMM_parameters() -> CHARMMParameters"""
11544  return _IMP_atom.get_heavy_atom_CHARMM_parameters()
11545 
11547  """get_all_atom_CHARMM_parameters() -> CHARMMParameters"""
11548  return _IMP_atom.get_all_atom_CHARMM_parameters()
11549 class CHARMMSegmentTopology(IMP.Object):
11550  """Proxy of C++ IMP::atom::CHARMMSegmentTopology class."""
11551 
11552  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
11553 
11554  def remove_residue(self, d):
11555  """remove_residue(CHARMMSegmentTopology self, CHARMMResidueTopology d)"""
11556  return _IMP_atom.CHARMMSegmentTopology_remove_residue(self, d)
11557 
11558 
11559  def remove_residues(self, d):
11560  """remove_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & d)"""
11561  return _IMP_atom.CHARMMSegmentTopology_remove_residues(self, d)
11562 
11563 
11564  def set_residues(self, ps):
11565  """set_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & ps)"""
11566  return _IMP_atom.CHARMMSegmentTopology_set_residues(self, ps)
11567 
11568 
11569  def set_residues_order(self, objs):
11570  """set_residues_order(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
11571  return _IMP_atom.CHARMMSegmentTopology_set_residues_order(self, objs)
11572 
11573 
11574  def add_residue(self, obj):
11575  """add_residue(CHARMMSegmentTopology self, CHARMMResidueTopology obj) -> unsigned int"""
11576  return _IMP_atom.CHARMMSegmentTopology_add_residue(self, obj)
11577 
11578 
11579  def add_residues(self, objs):
11580  """add_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
11581  return _IMP_atom.CHARMMSegmentTopology_add_residues(self, objs)
11582 
11583 
11584  def clear_residues(self):
11585  """clear_residues(CHARMMSegmentTopology self)"""
11586  return _IMP_atom.CHARMMSegmentTopology_clear_residues(self)
11587 
11588 
11589  def get_number_of_residues(self):
11590  """get_number_of_residues(CHARMMSegmentTopology self) -> unsigned int"""
11591  return _IMP_atom.CHARMMSegmentTopology_get_number_of_residues(self)
11592 
11593 
11594  def get_has_residues(self):
11595  """get_has_residues(CHARMMSegmentTopology self) -> bool"""
11596  return _IMP_atom.CHARMMSegmentTopology_get_has_residues(self)
11597 
11598 
11599  def get_residue(self, i):
11600  """get_residue(CHARMMSegmentTopology self, unsigned int i) -> CHARMMResidueTopology"""
11601  return _IMP_atom.CHARMMSegmentTopology_get_residue(self, i)
11602 
11603 
11604  def get_residues(self):
11605  """get_residues(CHARMMSegmentTopology self) -> IMP::atom::CHARMMResidueTopologies"""
11606  return _IMP_atom.CHARMMSegmentTopology_get_residues(self)
11607 
11608 
11609  def reserve_residues(self, sz):
11610  """reserve_residues(CHARMMSegmentTopology self, unsigned int sz)"""
11611  return _IMP_atom.CHARMMSegmentTopology_reserve_residues(self, sz)
11612 
11613 
11614  def get_version_info(self):
11615  """get_version_info(CHARMMSegmentTopology self) -> VersionInfo"""
11616  return _IMP_atom.CHARMMSegmentTopology_get_version_info(self)
11617 
11618 
11619  def __init__(self, *args):
11620  """
11621  __init__(IMP::atom::CHARMMSegmentTopology self, std::string name) -> CHARMMSegmentTopology
11622  __init__(IMP::atom::CHARMMSegmentTopology self) -> CHARMMSegmentTopology
11623  """
11624  this = _IMP_atom.new_CHARMMSegmentTopology(*args)
11625  try:
11626  self.this.append(this)
11627  except __builtin__.Exception:
11628  self.this = this
11629 
11630  def apply_default_patches(self, ff):
11631  """apply_default_patches(CHARMMSegmentTopology self, CHARMMParameters ff)"""
11632  return _IMP_atom.CHARMMSegmentTopology_apply_default_patches(self, ff)
11633 
11634 
11635  def __str__(self):
11636  """__str__(CHARMMSegmentTopology self) -> std::string"""
11637  return _IMP_atom.CHARMMSegmentTopology___str__(self)
11638 
11639 
11640  def __repr__(self):
11641  """__repr__(CHARMMSegmentTopology self) -> std::string"""
11642  return _IMP_atom.CHARMMSegmentTopology___repr__(self)
11643 
11644 
11645  @staticmethod
11646  def get_from(o):
11647  return _object_cast_to_CHARMMSegmentTopology(o)
11648 
11649 CHARMMSegmentTopology_swigregister = _IMP_atom.CHARMMSegmentTopology_swigregister
11650 CHARMMSegmentTopology_swigregister(CHARMMSegmentTopology)
11651 
11652 class CHARMMTopology(IMP.Object):
11653  """Proxy of C++ IMP::atom::CHARMMTopology class."""
11654 
11655  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
11656 
11657  def __init__(self, *args):
11658  """
11659  __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field, std::string name) -> CHARMMTopology
11660  __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field) -> CHARMMTopology
11661  """
11662  this = _IMP_atom.new_CHARMMTopology(*args)
11663  try:
11664  self.this.append(this)
11665  except __builtin__.Exception:
11666  self.this = this
11667 
11668  def get_parameters(self):
11669  """get_parameters(CHARMMTopology self) -> CHARMMParameters"""
11670  return _IMP_atom.CHARMMTopology_get_parameters(self)
11671 
11672 
11673  def add_sequence(self, sequence):
11674  """add_sequence(CHARMMTopology self, std::string sequence)"""
11675  return _IMP_atom.CHARMMTopology_add_sequence(self, sequence)
11676 
11677 
11678  def apply_default_patches(self):
11679  """apply_default_patches(CHARMMTopology self)"""
11680  return _IMP_atom.CHARMMTopology_apply_default_patches(self)
11681 
11682 
11683  def create_hierarchy(self, model):
11684  """create_hierarchy(CHARMMTopology self, Model model) -> Hierarchy"""
11685  return _IMP_atom.CHARMMTopology_create_hierarchy(self, model)
11686 
11687 
11688  def add_atom_types(self, hierarchy):
11689  """add_atom_types(CHARMMTopology self, Hierarchy hierarchy)"""
11690  return _IMP_atom.CHARMMTopology_add_atom_types(self, hierarchy)
11691 
11692 
11693  def add_coordinates(self, hierarchy):
11694  """add_coordinates(CHARMMTopology self, Hierarchy hierarchy)"""
11695  return _IMP_atom.CHARMMTopology_add_coordinates(self, hierarchy)
11696 
11697 
11698  def add_missing_atoms(self, hierarchy):
11699  """add_missing_atoms(CHARMMTopology self, Hierarchy hierarchy)"""
11700  return _IMP_atom.CHARMMTopology_add_missing_atoms(self, hierarchy)
11701 
11702 
11703  def setup_hierarchy(self, hierarchy):
11704  """setup_hierarchy(CHARMMTopology self, Hierarchy hierarchy)"""
11705  return _IMP_atom.CHARMMTopology_setup_hierarchy(self, hierarchy)
11706 
11707 
11708  def add_charges(self, hierarchy):
11709  """add_charges(CHARMMTopology self, Hierarchy hierarchy)"""
11710  return _IMP_atom.CHARMMTopology_add_charges(self, hierarchy)
11711 
11712 
11713  def add_bonds(self, hierarchy):
11714  """add_bonds(CHARMMTopology self, Hierarchy hierarchy) -> IMP::Particles"""
11715  return _IMP_atom.CHARMMTopology_add_bonds(self, hierarchy)
11716 
11717 
11718  def add_dihedrals(self, hierarchy):
11719  """add_dihedrals(CHARMMTopology self, Hierarchy hierarchy) -> IMP::Particles"""
11720  return _IMP_atom.CHARMMTopology_add_dihedrals(self, hierarchy)
11721 
11722 
11723  def add_impropers(self, hierarchy):
11724  """add_impropers(CHARMMTopology self, Hierarchy hierarchy) -> IMP::Particles"""
11725  return _IMP_atom.CHARMMTopology_add_impropers(self, hierarchy)
11726 
11727 
11728  def remove_segment(self, d):
11729  """remove_segment(CHARMMTopology self, CHARMMSegmentTopology d)"""
11730  return _IMP_atom.CHARMMTopology_remove_segment(self, d)
11731 
11732 
11733  def remove_segments(self, d):
11734  """remove_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & d)"""
11735  return _IMP_atom.CHARMMTopology_remove_segments(self, d)
11736 
11737 
11738  def set_segments(self, ps):
11739  """set_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & ps)"""
11740  return _IMP_atom.CHARMMTopology_set_segments(self, ps)
11741 
11742 
11743  def set_segments_order(self, objs):
11744  """set_segments_order(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
11745  return _IMP_atom.CHARMMTopology_set_segments_order(self, objs)
11746 
11747 
11748  def add_segment(self, obj):
11749  """add_segment(CHARMMTopology self, CHARMMSegmentTopology obj) -> unsigned int"""
11750  return _IMP_atom.CHARMMTopology_add_segment(self, obj)
11751 
11752 
11753  def add_segments(self, objs):
11754  """add_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
11755  return _IMP_atom.CHARMMTopology_add_segments(self, objs)
11756 
11757 
11758  def clear_segments(self):
11759  """clear_segments(CHARMMTopology self)"""
11760  return _IMP_atom.CHARMMTopology_clear_segments(self)
11761 
11762 
11763  def get_number_of_segments(self):
11764  """get_number_of_segments(CHARMMTopology self) -> unsigned int"""
11765  return _IMP_atom.CHARMMTopology_get_number_of_segments(self)
11766 
11767 
11768  def get_has_segments(self):
11769  """get_has_segments(CHARMMTopology self) -> bool"""
11770  return _IMP_atom.CHARMMTopology_get_has_segments(self)
11771 
11772 
11773  def get_segment(self, i):
11774  """get_segment(CHARMMTopology self, unsigned int i) -> CHARMMSegmentTopology"""
11775  return _IMP_atom.CHARMMTopology_get_segment(self, i)
11776 
11777 
11778  def get_segments(self):
11779  """get_segments(CHARMMTopology self) -> IMP::atom::CHARMMSegmentTopologies"""
11780  return _IMP_atom.CHARMMTopology_get_segments(self)
11781 
11782 
11783  def reserve_segments(self, sz):
11784  """reserve_segments(CHARMMTopology self, unsigned int sz)"""
11785  return _IMP_atom.CHARMMTopology_reserve_segments(self, sz)
11786 
11787 
11788  def get_version_info(self):
11789  """get_version_info(CHARMMTopology self) -> VersionInfo"""
11790  return _IMP_atom.CHARMMTopology_get_version_info(self)
11791 
11792 
11793  def __str__(self):
11794  """__str__(CHARMMTopology self) -> std::string"""
11795  return _IMP_atom.CHARMMTopology___str__(self)
11796 
11797 
11798  def __repr__(self):
11799  """__repr__(CHARMMTopology self) -> std::string"""
11800  return _IMP_atom.CHARMMTopology___repr__(self)
11801 
11802 
11803  @staticmethod
11804  def get_from(o):
11805  return _object_cast_to_CHARMMTopology(o)
11806 
11807 CHARMMTopology_swigregister = _IMP_atom.CHARMMTopology_swigregister
11808 CHARMMTopology_swigregister(CHARMMTopology)
11809 
11810 class CHARMMStereochemistryRestraint(IMP.Restraint):
11811  """Proxy of C++ IMP::atom::CHARMMStereochemistryRestraint class."""
11812 
11813  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
11814 
11815  def __init__(self, *args):
11816  """
11817  __init__(IMP::atom::CHARMMStereochemistryRestraint self, Hierarchy h, CHARMMTopology topology) -> CHARMMStereochemistryRestraint
11818  __init__(IMP::atom::CHARMMStereochemistryRestraint self, Hierarchy h, CHARMMTopology topology, IMP::ParticlesTemp limit_to_these_particles) -> CHARMMStereochemistryRestraint
11819  """
11820  this = _IMP_atom.new_CHARMMStereochemistryRestraint(*args)
11821  try:
11822  self.this.append(this)
11823  except __builtin__.Exception:
11824  self.this = this
11825 
11826  def get_pair_filter(self):
11827  """get_pair_filter(CHARMMStereochemistryRestraint self) -> StereochemistryPairFilter"""
11828  return _IMP_atom.CHARMMStereochemistryRestraint_get_pair_filter(self)
11829 
11830 
11831  def get_full_pair_filter(self):
11832  """get_full_pair_filter(CHARMMStereochemistryRestraint self) -> StereochemistryPairFilter"""
11833  return _IMP_atom.CHARMMStereochemistryRestraint_get_full_pair_filter(self)
11834 
11835 
11836  def do_get_inputs(self):
11837  """do_get_inputs(CHARMMStereochemistryRestraint self) -> IMP::ModelObjectsTemp"""
11838  return _IMP_atom.CHARMMStereochemistryRestraint_do_get_inputs(self)
11839 
11840 
11841  def get_version_info(self):
11842  """get_version_info(CHARMMStereochemistryRestraint self) -> VersionInfo"""
11843  return _IMP_atom.CHARMMStereochemistryRestraint_get_version_info(self)
11844 
11845 
11846  def __str__(self):
11847  """__str__(CHARMMStereochemistryRestraint self) -> std::string"""
11848  return _IMP_atom.CHARMMStereochemistryRestraint___str__(self)
11849 
11850 
11851  def __repr__(self):
11852  """__repr__(CHARMMStereochemistryRestraint self) -> std::string"""
11853  return _IMP_atom.CHARMMStereochemistryRestraint___repr__(self)
11854 
11855 
11856  @staticmethod
11857  def get_from(o):
11858  return _object_cast_to_CHARMMStereochemistryRestraint(o)
11859 
11860 CHARMMStereochemistryRestraint_swigregister = _IMP_atom.CHARMMStereochemistryRestraint_swigregister
11861 CHARMMStereochemistryRestraint_swigregister(CHARMMStereochemistryRestraint)
11862 
11863 
11864 def add_bonds(*args):
11865  """
11866  add_bonds(Hierarchy d, ForceFieldParameters ffp)
11867  add_bonds(Hierarchy d)
11868  """
11869  return _IMP_atom.add_bonds(*args)
11870 
11871 def add_radii(*args):
11872  """
11873  add_radii(Hierarchy d, ForceFieldParameters ffp, FloatKey radius_key)
11874  add_radii(Hierarchy d, ForceFieldParameters ffp)
11875  add_radii(Hierarchy d)
11876  """
11877  return _IMP_atom.add_radii(*args)
11878 ALBER = _IMP_atom.ALBER
11879 HARPAZ = _IMP_atom.HARPAZ
11880 ANDERSSON = _IMP_atom.ANDERSSON
11881 TSAI = _IMP_atom.TSAI
11882 QUILLIN = _IMP_atom.QUILLIN
11883 SQUIRE = _IMP_atom.SQUIRE
11884 
11885 def get_protein_density_from_reference(densityReference):
11886  """get_protein_density_from_reference(IMP::atom::ProteinDensityReference densityReference) -> double"""
11887  return _IMP_atom.get_protein_density_from_reference(densityReference)
11888 
11889 def get_volume_from_mass(*args):
11890  """
11891  get_volume_from_mass(double m, IMP::atom::ProteinDensityReference ref) -> double
11892  get_volume_from_mass(double m) -> double
11893  """
11894  return _IMP_atom.get_volume_from_mass(*args)
11895 
11896 def get_mass_from_volume(*args):
11897  """
11898  get_mass_from_volume(double v, IMP::atom::ProteinDensityReference ref) -> double
11899  get_mass_from_volume(double v) -> double
11900  """
11901  return _IMP_atom.get_mass_from_volume(*args)
11902 
11904  """get_mass_from_number_of_residues(unsigned int num_aa) -> double"""
11905  return _IMP_atom.get_mass_from_number_of_residues(num_aa)
11906 
11908  """get_volume_from_residue_type(ResidueType rt) -> double"""
11909  return _IMP_atom.get_volume_from_residue_type(rt)
11910 
11911 def get_molarity(n, volume):
11912  """get_molarity(double n, double volume) -> double"""
11913  return _IMP_atom.get_molarity(n, volume)
11914 
11915 def get_kd(na, nb, nab, volume):
11916  """get_kd(double na, double nb, double nab, double volume) -> double"""
11917  return _IMP_atom.get_kd(na, nb, nab, volume)
11918 
11919 def get_einstein_diffusion_coefficient(r, temp=-1):
11920  """
11921  get_einstein_diffusion_coefficient(double r, double temp=-1) -> double
11922  get_einstein_diffusion_coefficient(double r) -> double
11923  """
11924  return _IMP_atom.get_einstein_diffusion_coefficient(r, temp)
11925 
11927  """
11928  get_einstein_rotational_diffusion_coefficient(double r, double temp=-1) -> double
11929  get_einstein_rotational_diffusion_coefficient(double r) -> double
11930  """
11931  return _IMP_atom.get_einstein_rotational_diffusion_coefficient(r, temp)
11932 
11933 def get_diffusion_length(*args):
11934  """
11935  get_diffusion_length(double D, double t) -> double
11936  get_diffusion_length(double D, double force, double t, double temp=-1) -> double
11937  get_diffusion_length(double D, double force, double t) -> double
11938  """
11939  return _IMP_atom.get_diffusion_length(*args)
11940 
11941 def get_diffusion_angle(D, dtfs):
11942  """get_diffusion_angle(double D, double dtfs) -> double"""
11943  return _IMP_atom.get_diffusion_angle(D, dtfs)
11944 
11945 def get_diffusion_coefficient(*args):
11946  """
11947  get_diffusion_coefficient(IMP::algebra::Vector3Ds const & displacements, double dt) -> double
11948  get_diffusion_coefficient(IMP::algebra::Vector3Ds const & displacements, IMP::Floats const & dts) -> double
11949  """
11950  return _IMP_atom.get_diffusion_coefficient(*args)
11951 
11952 def get_rotational_diffusion_coefficient(orientations, dt):
11953  """get_rotational_diffusion_coefficient(IMP::algebra::Rotation3Ds const & orientations, double dt) -> double"""
11954  return _IMP_atom.get_rotational_diffusion_coefficient(orientations, dt)
11955 
11956 def get_energy_in_femto_joules(energy_in_kcal_per_mol):
11957  """get_energy_in_femto_joules(double energy_in_kcal_per_mol) -> double"""
11958  return _IMP_atom.get_energy_in_femto_joules(energy_in_kcal_per_mol)
11959 
11960 def get_force_in_femto_newtons(force_in_kcal_per_mol_per_angstrom):
11961  """get_force_in_femto_newtons(double force_in_kcal_per_mol_per_angstrom) -> double"""
11962  return _IMP_atom.get_force_in_femto_newtons(force_in_kcal_per_mol_per_angstrom)
11963 
11964 def get_spring_constant_in_femto_newtons_per_angstrom(k_in_kcal_per_mol_per_angstrom_square):
11965  """get_spring_constant_in_femto_newtons_per_angstrom(double k_in_kcal_per_mol_per_angstrom_square) -> double"""
11966  return _IMP_atom.get_spring_constant_in_femto_newtons_per_angstrom(k_in_kcal_per_mol_per_angstrom_square)
11967 class EzRestraint(IMP.Restraint):
11968  """Proxy of C++ IMP::atom::EzRestraint class."""
11969 
11970  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
11971 
11972  def __init__(self, m, ps):
11973  """__init__(IMP::atom::EzRestraint self, Model m, _ParticleIndexesAdaptor ps) -> EzRestraint"""
11974  this = _IMP_atom.new_EzRestraint(m, ps)
11975  try:
11976  self.this.append(this)
11977  except __builtin__.Exception:
11978  self.this = this
11979 
11980  def get_version_info(self):
11981  """get_version_info(EzRestraint self) -> VersionInfo"""
11982  return _IMP_atom.EzRestraint_get_version_info(self)
11983 
11984 
11985  def __str__(self):
11986  """__str__(EzRestraint self) -> std::string"""
11987  return _IMP_atom.EzRestraint___str__(self)
11988 
11989 
11990  def __repr__(self):
11991  """__repr__(EzRestraint self) -> std::string"""
11992  return _IMP_atom.EzRestraint___repr__(self)
11993 
11994 
11995  @staticmethod
11996  def get_from(o):
11997  return _object_cast_to_EzRestraint(o)
11998 
11999 EzRestraint_swigregister = _IMP_atom.EzRestraint_swigregister
12000 EzRestraint_swigregister(EzRestraint)
12001 
12002 
12003 def create_protein(*args):
12004  """
12005  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
12006  create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0, double volume=-1) -> Hierarchy
12007  create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0) -> Hierarchy
12008  create_protein(Model m, std::string name, double target_radius, int number_of_residues) -> Hierarchy
12009  create_protein(Model m, std::string name, double target_radius, IMP::Ints const domain_boundaries) -> Hierarchy
12010  """
12011  return _IMP_atom.create_protein(*args)
12012 
12014  """
12015  create_simplified_along_backbone(Hierarchy input, int num_res, bool keep_detailed=False) -> Hierarchy
12016  create_simplified_along_backbone(Hierarchy input, int num_res) -> Hierarchy
12017  create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments, bool keep_detailed=False) -> Hierarchy
12018  create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments) -> Hierarchy
12019  """
12020  return _IMP_atom.create_simplified_along_backbone(*args)
12021 
12022 def create_simplified_from_volume(h, resolution):
12023  """create_simplified_from_volume(Hierarchy h, double resolution) -> Hierarchy"""
12024  return _IMP_atom.create_simplified_from_volume(h, resolution)
12025 
12026 def create_simplified_assembly_from_volume(h, resolution):
12027  """create_simplified_assembly_from_volume(Hierarchy h, double resolution) -> Hierarchy"""
12028  return _IMP_atom.create_simplified_assembly_from_volume(h, resolution)
12029 
12030 def get_residue_indexes(h):
12031  """get_residue_indexes(Hierarchy h) -> IMP::Ints"""
12032  return _IMP_atom.get_residue_indexes(h)
12033 
12034 def get_residue_type(*args):
12035  """
12036  get_residue_type(char c) -> ResidueType
12037  get_residue_type(Hierarchy h) -> ResidueType
12038  """
12039  return _IMP_atom.get_residue_type(*args)
12040 
12041 def get_atom_type(h):
12042  """get_atom_type(Hierarchy h) -> AtomType"""
12043  return _IMP_atom.get_atom_type(h)
12044 
12045 def get_domain_name(h):
12046  """get_domain_name(Hierarchy h) -> std::string"""
12047  return _IMP_atom.get_domain_name(h)
12048 
12050  """
12051  create_excluded_volume_restraint(IMP::atom::Selections const & s) -> Restraint
12052  create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs, double resolution=-1) -> Restraint
12053  create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs) -> Restraint
12054  """
12055  return _IMP_atom.create_excluded_volume_restraint(*args)
12056 
12057 def setup_as_approximation(*args):
12058  """
12059  setup_as_approximation(Particle h, IMP::ParticlesTemp const & other, double resolution=-1)
12060  setup_as_approximation(Particle h, IMP::ParticlesTemp const & other)
12061  setup_as_approximation(Hierarchy h, double resolution=-1)
12062  setup_as_approximation(Hierarchy h)
12063  """
12064  return _IMP_atom.setup_as_approximation(*args)
12065 class _HierarchyTreeVertexIndex(object):
12066  """Proxy of C++ IMP::atom::HierarchyTreeVertexIndex class."""
12067 
12068  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12069  __repr__ = _swig_repr
12070 
12071  def __init__(self):
12072  """__init__(IMP::atom::HierarchyTreeVertexIndex self) -> _HierarchyTreeVertexIndex"""
12073  this = _IMP_atom.new__HierarchyTreeVertexIndex()
12074  try:
12075  self.this.append(this)
12076  except __builtin__.Exception:
12077  self.this = this
12078  __swig_destroy__ = _IMP_atom.delete__HierarchyTreeVertexIndex
12079  __del__ = lambda self: None
12080 _HierarchyTreeVertexIndex_swigregister = _IMP_atom._HierarchyTreeVertexIndex_swigregister
12081 _HierarchyTreeVertexIndex_swigregister(_HierarchyTreeVertexIndex)
12082 
12083 
12084 def show_as_graphviz(name, out):
12085  """show_as_graphviz(IMP::atom::HierarchyTree const & name, TextOutput out)"""
12086  return _IMP_atom.show_as_graphviz(name, out)
12087 
12088 def get_vertex_index(g):
12089  """get_vertex_index(IMP::atom::HierarchyTree const & g) -> _HierarchyTreeVertexIndex"""
12090  return _IMP_atom.get_vertex_index(g)
12091 
12092 def get_hierarchy_tree(h):
12093  """get_hierarchy_tree(Hierarchy h) -> IMP::atom::HierarchyTree"""
12094  return _IMP_atom.get_hierarchy_tree(h)
12095 class HierarchyGeometry(IMP.display.SingletonGeometry):
12096  """Proxy of C++ IMP::atom::HierarchyGeometry class."""
12097 
12098  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12099 
12100  def __init__(self, d, resolution=0):
12101  """
12102  __init__(IMP::atom::HierarchyGeometry self, Hierarchy d, double resolution=0) -> HierarchyGeometry
12103  __init__(IMP::atom::HierarchyGeometry self, Hierarchy d) -> HierarchyGeometry
12104  """
12105  this = _IMP_atom.new_HierarchyGeometry(d, resolution)
12106  try:
12107  self.this.append(this)
12108  except __builtin__.Exception:
12109  self.this = this
12110 
12111  def get_version_info(self):
12112  """get_version_info(HierarchyGeometry self) -> VersionInfo"""
12113  return _IMP_atom.HierarchyGeometry_get_version_info(self)
12114 
12115 
12116  def __str__(self):
12117  """__str__(HierarchyGeometry self) -> std::string"""
12118  return _IMP_atom.HierarchyGeometry___str__(self)
12119 
12120 
12121  def __repr__(self):
12122  """__repr__(HierarchyGeometry self) -> std::string"""
12123  return _IMP_atom.HierarchyGeometry___repr__(self)
12124 
12125 
12126  @staticmethod
12127  def get_from(o):
12128  return _object_cast_to_HierarchyGeometry(o)
12129 
12130 HierarchyGeometry_swigregister = _IMP_atom.HierarchyGeometry_swigregister
12131 HierarchyGeometry_swigregister(HierarchyGeometry)
12132 
12133 class HierarchiesGeometry(IMP.display.SingletonsGeometry):
12134  """Proxy of C++ IMP::atom::HierarchiesGeometry class."""
12135 
12136  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12137 
12138  def __init__(self, sc, resolution=-1):
12139  """
12140  __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc, double resolution=-1) -> HierarchiesGeometry
12141  __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc) -> HierarchiesGeometry
12142  """
12143  this = _IMP_atom.new_HierarchiesGeometry(sc, resolution)
12144  try:
12145  self.this.append(this)
12146  except __builtin__.Exception:
12147  self.this = this
12148 
12149  def get_version_info(self):
12150  """get_version_info(HierarchiesGeometry self) -> VersionInfo"""
12151  return _IMP_atom.HierarchiesGeometry_get_version_info(self)
12152 
12153 
12154  def __str__(self):
12155  """__str__(HierarchiesGeometry self) -> std::string"""
12156  return _IMP_atom.HierarchiesGeometry___str__(self)
12157 
12158 
12159  def __repr__(self):
12160  """__repr__(HierarchiesGeometry self) -> std::string"""
12161  return _IMP_atom.HierarchiesGeometry___repr__(self)
12162 
12163 
12164  @staticmethod
12165  def get_from(o):
12166  return _object_cast_to_HierarchiesGeometry(o)
12167 
12168 HierarchiesGeometry_swigregister = _IMP_atom.HierarchiesGeometry_swigregister
12169 HierarchiesGeometry_swigregister(HierarchiesGeometry)
12170 
12171 
12172 def transform(*args):
12173  """
12174  transform(Hierarchy h, Transformation3D tr)
12175  transform(Hierarchy h, Transformation3D tr)
12176  """
12177  return _IMP_atom.transform(*args)
12178 class DopePairScore(_ADopeBase):
12179  """Proxy of C++ IMP::atom::DopePairScore class."""
12180 
12181  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12182 
12183  def __init__(self, *args):
12184  """
12185  __init__(IMP::atom::DopePairScore self, double threshold) -> DopePairScore
12186  __init__(IMP::atom::DopePairScore self) -> DopePairScore
12187  __init__(IMP::atom::DopePairScore self, double threshold, TextInput data_file) -> DopePairScore
12188  """
12189  this = _IMP_atom.new_DopePairScore(*args)
12190  try:
12191  self.this.append(this)
12192  except __builtin__.Exception:
12193  self.this = this
12194 
12195  def __str__(self):
12196  """__str__(DopePairScore self) -> std::string"""
12197  return _IMP_atom.DopePairScore___str__(self)
12198 
12199 
12200  def __repr__(self):
12201  """__repr__(DopePairScore self) -> std::string"""
12202  return _IMP_atom.DopePairScore___repr__(self)
12203 
12204 
12205  @staticmethod
12206  def get_from(o):
12207  return _object_cast_to_DopePairScore(o)
12208 
12209  __swig_destroy__ = _IMP_atom.delete_DopePairScore
12210  __del__ = lambda self: None
12211 DopePairScore_swigregister = _IMP_atom.DopePairScore_swigregister
12212 DopePairScore_swigregister(DopePairScore)
12213 
12214 
12215 def add_dope_score_data(h):
12216  """add_dope_score_data(Hierarchy h)"""
12217  return _IMP_atom.add_dope_score_data(h)
12218 class OrientedSoapPairScore(_OrientedSoapBase):
12219  """Proxy of C++ IMP::atom::OrientedSoapPairScore class."""
12220 
12221  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12222 
12223  def __init__(self, library):
12224  """__init__(IMP::atom::OrientedSoapPairScore self, std::string library) -> OrientedSoapPairScore"""
12225  this = _IMP_atom.new_OrientedSoapPairScore(library)
12226  try:
12227  self.this.append(this)
12228  except __builtin__.Exception:
12229  self.this = this
12230 
12231  def get_pair_filter(self):
12232  """get_pair_filter(OrientedSoapPairScore self) -> SoapPairFilter"""
12233  return _IMP_atom.OrientedSoapPairScore_get_pair_filter(self)
12234 
12235 
12236  def __str__(self):
12237  """__str__(OrientedSoapPairScore self) -> std::string"""
12238  return _IMP_atom.OrientedSoapPairScore___str__(self)
12239 
12240 
12241  def __repr__(self):
12242  """__repr__(OrientedSoapPairScore self) -> std::string"""
12243  return _IMP_atom.OrientedSoapPairScore___repr__(self)
12244 
12245 
12246  @staticmethod
12247  def get_from(o):
12248  return _object_cast_to_OrientedSoapPairScore(o)
12249 
12250  __swig_destroy__ = _IMP_atom.delete_OrientedSoapPairScore
12251  __del__ = lambda self: None
12252 OrientedSoapPairScore_swigregister = _IMP_atom.OrientedSoapPairScore_swigregister
12253 OrientedSoapPairScore_swigregister(OrientedSoapPairScore)
12254 
12255 class SameResiduePairFilter(IMP.PairPredicate):
12256  """Proxy of C++ IMP::atom::SameResiduePairFilter class."""
12257 
12258  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12259 
12260  def __init__(self):
12261  """__init__(IMP::atom::SameResiduePairFilter self) -> SameResiduePairFilter"""
12262  this = _IMP_atom.new_SameResiduePairFilter()
12263  try:
12264  self.this.append(this)
12265  except __builtin__.Exception:
12266  self.this = this
12267 
12268  def do_get_inputs(self, m, pis):
12269  """do_get_inputs(SameResiduePairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
12270  return _IMP_atom.SameResiduePairFilter_do_get_inputs(self, m, pis)
12271 
12272 
12273  def get_value(self, *args):
12274  """
12275  get_value(SameResiduePairFilter self, IMP::ParticlePair const & a) -> int
12276  get_value(SameResiduePairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
12277  """
12278  return _IMP_atom.SameResiduePairFilter_get_value(self, *args)
12279 
12280 
12281  def get_value_index(self, *args):
12282  """
12283  get_value_index(SameResiduePairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
12284  get_value_index(SameResiduePairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
12285  """
12286  return _IMP_atom.SameResiduePairFilter_get_value_index(self, *args)
12287 
12288 
12289  def get_version_info(self):
12290  """get_version_info(SameResiduePairFilter self) -> VersionInfo"""
12291  return _IMP_atom.SameResiduePairFilter_get_version_info(self)
12292 
12293 
12294  def __str__(self):
12295  """__str__(SameResiduePairFilter self) -> std::string"""
12296  return _IMP_atom.SameResiduePairFilter___str__(self)
12297 
12298 
12299  def __repr__(self):
12300  """__repr__(SameResiduePairFilter self) -> std::string"""
12301  return _IMP_atom.SameResiduePairFilter___repr__(self)
12302 
12303 
12304  @staticmethod
12305  def get_from(o):
12306  return _object_cast_to_SameResiduePairFilter(o)
12307 
12308 SameResiduePairFilter_swigregister = _IMP_atom.SameResiduePairFilter_swigregister
12309 SameResiduePairFilter_swigregister(SameResiduePairFilter)
12310 
12311 class RemoveRigidMotionOptimizerState(IMP.OptimizerState):
12312  """Proxy of C++ IMP::atom::RemoveRigidMotionOptimizerState class."""
12313 
12314  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12315 
12316  def __init__(self, m, pis):
12317  """__init__(IMP::atom::RemoveRigidMotionOptimizerState self, Model m, _ParticleIndexesAdaptor pis) -> RemoveRigidMotionOptimizerState"""
12318  this = _IMP_atom.new_RemoveRigidMotionOptimizerState(m, pis)
12319  try:
12320  self.this.append(this)
12321  except __builtin__.Exception:
12322  self.this = this
12323 
12324  def set_particles(self, pis):
12325  """set_particles(RemoveRigidMotionOptimizerState self, IMP::Particles const & pis)"""
12326  return _IMP_atom.RemoveRigidMotionOptimizerState_set_particles(self, pis)
12327 
12328 
12329  def remove_rigid_motion(self):
12330  """remove_rigid_motion(RemoveRigidMotionOptimizerState self)"""
12331  return _IMP_atom.RemoveRigidMotionOptimizerState_remove_rigid_motion(self)
12332 
12333 
12334  def get_version_info(self):
12335  """get_version_info(RemoveRigidMotionOptimizerState self) -> VersionInfo"""
12336  return _IMP_atom.RemoveRigidMotionOptimizerState_get_version_info(self)
12337 
12338 
12339  def __str__(self):
12340  """__str__(RemoveRigidMotionOptimizerState self) -> std::string"""
12341  return _IMP_atom.RemoveRigidMotionOptimizerState___str__(self)
12342 
12343 
12344  def __repr__(self):
12345  """__repr__(RemoveRigidMotionOptimizerState self) -> std::string"""
12346  return _IMP_atom.RemoveRigidMotionOptimizerState___repr__(self)
12347 
12348 
12349  @staticmethod
12350  def get_from(o):
12351  return _object_cast_to_RemoveRigidMotionOptimizerState(o)
12352 
12353 RemoveRigidMotionOptimizerState_swigregister = _IMP_atom.RemoveRigidMotionOptimizerState_swigregister
12354 RemoveRigidMotionOptimizerState_swigregister(RemoveRigidMotionOptimizerState)
12355 
12356 class BerendsenThermostatOptimizerState(IMP.OptimizerState):
12357  """Proxy of C++ IMP::atom::BerendsenThermostatOptimizerState class."""
12358 
12359  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12360 
12361  def __init__(self, pis, temperature, tau):
12362  """__init__(IMP::atom::BerendsenThermostatOptimizerState self, IMP::Particles const & pis, double temperature, double tau) -> BerendsenThermostatOptimizerState"""
12363  this = _IMP_atom.new_BerendsenThermostatOptimizerState(pis, temperature, tau)
12364  try:
12365  self.this.append(this)
12366  except __builtin__.Exception:
12367  self.this = this
12368 
12369  def set_particles(self, pis):
12370  """set_particles(BerendsenThermostatOptimizerState self, IMP::Particles const & pis)"""
12371  return _IMP_atom.BerendsenThermostatOptimizerState_set_particles(self, pis)
12372 
12373 
12374  def get_temperature(self):
12375  """get_temperature(BerendsenThermostatOptimizerState self) -> double"""
12376  return _IMP_atom.BerendsenThermostatOptimizerState_get_temperature(self)
12377 
12378 
12379  def get_tau(self):
12380  """get_tau(BerendsenThermostatOptimizerState self) -> double"""
12381  return _IMP_atom.BerendsenThermostatOptimizerState_get_tau(self)
12382 
12383 
12384  def set_temperature(self, temperature):
12385  """set_temperature(BerendsenThermostatOptimizerState self, double temperature)"""
12386  return _IMP_atom.BerendsenThermostatOptimizerState_set_temperature(self, temperature)
12387 
12388 
12389  def set_tau(self, tau):
12390  """set_tau(BerendsenThermostatOptimizerState self, double tau)"""
12391  return _IMP_atom.BerendsenThermostatOptimizerState_set_tau(self, tau)
12392 
12393 
12394  def rescale_velocities(self):
12395  """rescale_velocities(BerendsenThermostatOptimizerState self)"""
12396  return _IMP_atom.BerendsenThermostatOptimizerState_rescale_velocities(self)
12397 
12398 
12399  def get_version_info(self):
12400  """get_version_info(BerendsenThermostatOptimizerState self) -> VersionInfo"""
12401  return _IMP_atom.BerendsenThermostatOptimizerState_get_version_info(self)
12402 
12403 
12404  def __str__(self):
12405  """__str__(BerendsenThermostatOptimizerState self) -> std::string"""
12406  return _IMP_atom.BerendsenThermostatOptimizerState___str__(self)
12407 
12408 
12409  def __repr__(self):
12410  """__repr__(BerendsenThermostatOptimizerState self) -> std::string"""
12411  return _IMP_atom.BerendsenThermostatOptimizerState___repr__(self)
12412 
12413 
12414  @staticmethod
12415  def get_from(o):
12416  return _object_cast_to_BerendsenThermostatOptimizerState(o)
12417 
12418 BerendsenThermostatOptimizerState_swigregister = _IMP_atom.BerendsenThermostatOptimizerState_swigregister
12419 BerendsenThermostatOptimizerState_swigregister(BerendsenThermostatOptimizerState)
12420 
12421 class LangevinThermostatOptimizerState(IMP.OptimizerState):
12422  """Proxy of C++ IMP::atom::LangevinThermostatOptimizerState class."""
12423 
12424  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12425 
12426  def __init__(self, m, pis, temperature, gamma):
12427  """__init__(IMP::atom::LangevinThermostatOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature, double gamma) -> LangevinThermostatOptimizerState"""
12428  this = _IMP_atom.new_LangevinThermostatOptimizerState(m, pis, temperature, gamma)
12429  try:
12430  self.this.append(this)
12431  except __builtin__.Exception:
12432  self.this = this
12433 
12434  def set_particles(self, pis):
12435  """set_particles(LangevinThermostatOptimizerState self, IMP::Particles const & pis)"""
12436  return _IMP_atom.LangevinThermostatOptimizerState_set_particles(self, pis)
12437 
12438 
12439  def get_temperature(self):
12440  """get_temperature(LangevinThermostatOptimizerState self) -> double"""
12441  return _IMP_atom.LangevinThermostatOptimizerState_get_temperature(self)
12442 
12443 
12444  def get_gamma(self):
12445  """get_gamma(LangevinThermostatOptimizerState self) -> double"""
12446  return _IMP_atom.LangevinThermostatOptimizerState_get_gamma(self)
12447 
12448 
12449  def set_temperature(self, temperature):
12450  """set_temperature(LangevinThermostatOptimizerState self, double temperature)"""
12451  return _IMP_atom.LangevinThermostatOptimizerState_set_temperature(self, temperature)
12452 
12453 
12454  def set_gamma(self, gamma):
12455  """set_gamma(LangevinThermostatOptimizerState self, double gamma)"""
12456  return _IMP_atom.LangevinThermostatOptimizerState_set_gamma(self, gamma)
12457 
12458 
12459  def rescale_velocities(self):
12460  """rescale_velocities(LangevinThermostatOptimizerState self)"""
12461  return _IMP_atom.LangevinThermostatOptimizerState_rescale_velocities(self)
12462 
12463 
12464  def get_version_info(self):
12465  """get_version_info(LangevinThermostatOptimizerState self) -> VersionInfo"""
12466  return _IMP_atom.LangevinThermostatOptimizerState_get_version_info(self)
12467 
12468 
12469  def __str__(self):
12470  """__str__(LangevinThermostatOptimizerState self) -> std::string"""
12471  return _IMP_atom.LangevinThermostatOptimizerState___str__(self)
12472 
12473 
12474  def __repr__(self):
12475  """__repr__(LangevinThermostatOptimizerState self) -> std::string"""
12476  return _IMP_atom.LangevinThermostatOptimizerState___repr__(self)
12477 
12478 
12479  @staticmethod
12480  def get_from(o):
12481  return _object_cast_to_LangevinThermostatOptimizerState(o)
12482 
12483 LangevinThermostatOptimizerState_swigregister = _IMP_atom.LangevinThermostatOptimizerState_swigregister
12484 LangevinThermostatOptimizerState_swigregister(LangevinThermostatOptimizerState)
12485 
12486 class PDBSelector(IMP.Object):
12487  """Proxy of C++ IMP::atom::PDBSelector class."""
12488 
12489  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12490 
12491  def __init__(self, name):
12492  """__init__(IMP::atom::PDBSelector self, std::string name) -> PDBSelector"""
12493  if self.__class__ == PDBSelector:
12494  _self = None
12495  else:
12496  _self = self
12497  this = _IMP_atom.new_PDBSelector(_self, name)
12498  try:
12499  self.this.append(this)
12500  except __builtin__.Exception:
12501  self.this = this
12502 
12503  if self.__class__ != PDBSelector:
12504  _director_objects.register(self)
12505 
12506 
12507 
12508 
12509  def get_is_selected(self, pdb_line):
12510  """get_is_selected(PDBSelector self, std::string const & pdb_line) -> bool"""
12511  return _IMP_atom.PDBSelector_get_is_selected(self, pdb_line)
12512 
12513  __swig_destroy__ = _IMP_atom.delete_PDBSelector
12514  __del__ = lambda self: None
12515 
12516  def __str__(self):
12517  """__str__(PDBSelector self) -> std::string"""
12518  return _IMP_atom.PDBSelector___str__(self)
12519 
12520 
12521  def __repr__(self):
12522  """__repr__(PDBSelector self) -> std::string"""
12523  return _IMP_atom.PDBSelector___repr__(self)
12524 
12525 
12526  @staticmethod
12527  def get_from(o):
12528  return _object_cast_to_PDBSelector(o)
12529 
12530 
12531  def get_type_name(self):
12532  return self.__class__.__name__
12533  def do_show(self, out):
12534  pass
12535  def get_version_info(self):
12536  if"IMP::atom" == "IMP":
12537  return VersionInfo(self.__module__,
12538  __import__(self.__module__).get_module_version())
12539  else:
12540  return IMP.VersionInfo(self.__module__,
12541  __import__(self.__module__).get_module_version())
12542  @staticmethod
12543  def get_from(o):
12544  return _object_cast_to_PDBSelector(o)
12545 
12546 
12547  def __and__(self, s):
12548  return AndPDBSelector(self, s)
12549  def __or__(self, s):
12550  return OrPDBSelector(self, s)
12551  def __xor__(self, s):
12552  return XorPDBSelector(self, s)
12553  def __invert__(self):
12554  return NotPDBSelector(self)
12555  def __sub__(self, s):
12556  return AndPDBSelector(self, NotPDBSelector(s))
12557 
12558  def __disown__(self):
12559  self.this.disown()
12560  _IMP_atom.disown_PDBSelector(self)
12561  return weakref_proxy(self)
12562 
12563  def do_destroy(self):
12564  """do_destroy(PDBSelector self)"""
12565  return _IMP_atom.PDBSelector_do_destroy(self)
12566 
12567 PDBSelector_swigregister = _IMP_atom.PDBSelector_swigregister
12568 PDBSelector_swigregister(PDBSelector)
12569 
12570 class NonAlternativePDBSelector(PDBSelector):
12571  """Proxy of C++ IMP::atom::NonAlternativePDBSelector class."""
12572 
12573  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12574 
12575  def __init__(self, *args):
12576  """
12577  __init__(IMP::atom::NonAlternativePDBSelector self, std::string name) -> NonAlternativePDBSelector
12578  __init__(IMP::atom::NonAlternativePDBSelector self) -> NonAlternativePDBSelector
12579  """
12580  this = _IMP_atom.new_NonAlternativePDBSelector(*args)
12581  try:
12582  self.this.append(this)
12583  except __builtin__.Exception:
12584  self.this = this
12585 
12586  def get_version_info(self):
12587  """get_version_info(NonAlternativePDBSelector self) -> VersionInfo"""
12588  return _IMP_atom.NonAlternativePDBSelector_get_version_info(self)
12589 
12590 
12591  def __str__(self):
12592  """__str__(NonAlternativePDBSelector self) -> std::string"""
12593  return _IMP_atom.NonAlternativePDBSelector___str__(self)
12594 
12595 
12596  def __repr__(self):
12597  """__repr__(NonAlternativePDBSelector self) -> std::string"""
12598  return _IMP_atom.NonAlternativePDBSelector___repr__(self)
12599 
12600 
12601  @staticmethod
12602  def get_from(o):
12603  return _object_cast_to_NonAlternativePDBSelector(o)
12604 
12605 NonAlternativePDBSelector_swigregister = _IMP_atom.NonAlternativePDBSelector_swigregister
12606 NonAlternativePDBSelector_swigregister(NonAlternativePDBSelector)
12607 
12608 class ATOMPDBSelector(NonAlternativePDBSelector):
12609  """Proxy of C++ IMP::atom::ATOMPDBSelector class."""
12610 
12611  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12612 
12613  def __init__(self, *args):
12614  """
12615  __init__(IMP::atom::ATOMPDBSelector self, std::string name) -> ATOMPDBSelector
12616  __init__(IMP::atom::ATOMPDBSelector self) -> ATOMPDBSelector
12617  """
12618  this = _IMP_atom.new_ATOMPDBSelector(*args)
12619  try:
12620  self.this.append(this)
12621  except __builtin__.Exception:
12622  self.this = this
12623 
12624  def __str__(self):
12625  """__str__(ATOMPDBSelector self) -> std::string"""
12626  return _IMP_atom.ATOMPDBSelector___str__(self)
12627 
12628 
12629  def __repr__(self):
12630  """__repr__(ATOMPDBSelector self) -> std::string"""
12631  return _IMP_atom.ATOMPDBSelector___repr__(self)
12632 
12633 
12634  @staticmethod
12635  def get_from(o):
12636  return _object_cast_to_ATOMPDBSelector(o)
12637 
12638 ATOMPDBSelector_swigregister = _IMP_atom.ATOMPDBSelector_swigregister
12639 ATOMPDBSelector_swigregister(ATOMPDBSelector)
12640 
12641 class CAlphaPDBSelector(NonAlternativePDBSelector):
12642  """Proxy of C++ IMP::atom::CAlphaPDBSelector class."""
12643 
12644  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12645 
12646  def __init__(self, *args):
12647  """
12648  __init__(IMP::atom::CAlphaPDBSelector self, std::string name) -> CAlphaPDBSelector
12649  __init__(IMP::atom::CAlphaPDBSelector self) -> CAlphaPDBSelector
12650  """
12651  this = _IMP_atom.new_CAlphaPDBSelector(*args)
12652  try:
12653  self.this.append(this)
12654  except __builtin__.Exception:
12655  self.this = this
12656 
12657  def __str__(self):
12658  """__str__(CAlphaPDBSelector self) -> std::string"""
12659  return _IMP_atom.CAlphaPDBSelector___str__(self)
12660 
12661 
12662  def __repr__(self):
12663  """__repr__(CAlphaPDBSelector self) -> std::string"""
12664  return _IMP_atom.CAlphaPDBSelector___repr__(self)
12665 
12666 
12667  @staticmethod
12668  def get_from(o):
12669  return _object_cast_to_CAlphaPDBSelector(o)
12670 
12671 CAlphaPDBSelector_swigregister = _IMP_atom.CAlphaPDBSelector_swigregister
12672 CAlphaPDBSelector_swigregister(CAlphaPDBSelector)
12673 
12674 class CBetaPDBSelector(NonAlternativePDBSelector):
12675  """Proxy of C++ IMP::atom::CBetaPDBSelector class."""
12676 
12677  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12678 
12679  def __init__(self, *args):
12680  """
12681  __init__(IMP::atom::CBetaPDBSelector self, std::string name) -> CBetaPDBSelector
12682  __init__(IMP::atom::CBetaPDBSelector self) -> CBetaPDBSelector
12683  """
12684  this = _IMP_atom.new_CBetaPDBSelector(*args)
12685  try:
12686  self.this.append(this)
12687  except __builtin__.Exception:
12688  self.this = this
12689 
12690  def __str__(self):
12691  """__str__(CBetaPDBSelector self) -> std::string"""
12692  return _IMP_atom.CBetaPDBSelector___str__(self)
12693 
12694 
12695  def __repr__(self):
12696  """__repr__(CBetaPDBSelector self) -> std::string"""
12697  return _IMP_atom.CBetaPDBSelector___repr__(self)
12698 
12699 
12700  @staticmethod
12701  def get_from(o):
12702  return _object_cast_to_CBetaPDBSelector(o)
12703 
12704 CBetaPDBSelector_swigregister = _IMP_atom.CBetaPDBSelector_swigregister
12705 CBetaPDBSelector_swigregister(CBetaPDBSelector)
12706 
12707 class AtomTypePDBSelector(PDBSelector):
12708  """Proxy of C++ IMP::atom::AtomTypePDBSelector class."""
12709 
12710  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12711 
12712  def __init__(self, *args):
12713  """
12714  __init__(IMP::atom::AtomTypePDBSelector self, IMP::Strings atom_types, std::string name) -> AtomTypePDBSelector
12715  __init__(IMP::atom::AtomTypePDBSelector self, IMP::Strings atom_types) -> AtomTypePDBSelector
12716  """
12717  this = _IMP_atom.new_AtomTypePDBSelector(*args)
12718  try:
12719  self.this.append(this)
12720  except __builtin__.Exception:
12721  self.this = this
12722 
12723  def get_version_info(self):
12724  """get_version_info(AtomTypePDBSelector self) -> VersionInfo"""
12725  return _IMP_atom.AtomTypePDBSelector_get_version_info(self)
12726 
12727 
12728  def __str__(self):
12729  """__str__(AtomTypePDBSelector self) -> std::string"""
12730  return _IMP_atom.AtomTypePDBSelector___str__(self)
12731 
12732 
12733  def __repr__(self):
12734  """__repr__(AtomTypePDBSelector self) -> std::string"""
12735  return _IMP_atom.AtomTypePDBSelector___repr__(self)
12736 
12737 
12738  @staticmethod
12739  def get_from(o):
12740  return _object_cast_to_AtomTypePDBSelector(o)
12741 
12742 AtomTypePDBSelector_swigregister = _IMP_atom.AtomTypePDBSelector_swigregister
12743 AtomTypePDBSelector_swigregister(AtomTypePDBSelector)
12744 
12745 class ResidueTypePDBSelector(PDBSelector):
12746  """Proxy of C++ IMP::atom::ResidueTypePDBSelector class."""
12747 
12748  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12749 
12750  def __init__(self, *args):
12751  """
12752  __init__(IMP::atom::ResidueTypePDBSelector self, IMP::Strings residue_types, std::string name) -> ResidueTypePDBSelector
12753  __init__(IMP::atom::ResidueTypePDBSelector self, IMP::Strings residue_types) -> ResidueTypePDBSelector
12754  """
12755  this = _IMP_atom.new_ResidueTypePDBSelector(*args)
12756  try:
12757  self.this.append(this)
12758  except __builtin__.Exception:
12759  self.this = this
12760 
12761  def get_version_info(self):
12762  """get_version_info(ResidueTypePDBSelector self) -> VersionInfo"""
12763  return _IMP_atom.ResidueTypePDBSelector_get_version_info(self)
12764 
12765 
12766  def __str__(self):
12767  """__str__(ResidueTypePDBSelector self) -> std::string"""
12768  return _IMP_atom.ResidueTypePDBSelector___str__(self)
12769 
12770 
12771  def __repr__(self):
12772  """__repr__(ResidueTypePDBSelector self) -> std::string"""
12773  return _IMP_atom.ResidueTypePDBSelector___repr__(self)
12774 
12775 
12776  @staticmethod
12777  def get_from(o):
12778  return _object_cast_to_ResidueTypePDBSelector(o)
12779 
12780 ResidueTypePDBSelector_swigregister = _IMP_atom.ResidueTypePDBSelector_swigregister
12781 ResidueTypePDBSelector_swigregister(ResidueTypePDBSelector)
12782 
12783 class CPDBSelector(NonAlternativePDBSelector):
12784  """Proxy of C++ IMP::atom::CPDBSelector class."""
12785 
12786  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12787 
12788  def __init__(self, *args):
12789  """
12790  __init__(IMP::atom::CPDBSelector self, std::string name) -> CPDBSelector
12791  __init__(IMP::atom::CPDBSelector self) -> CPDBSelector
12792  """
12793  this = _IMP_atom.new_CPDBSelector(*args)
12794  try:
12795  self.this.append(this)
12796  except __builtin__.Exception:
12797  self.this = this
12798 
12799  def __str__(self):
12800  """__str__(CPDBSelector self) -> std::string"""
12801  return _IMP_atom.CPDBSelector___str__(self)
12802 
12803 
12804  def __repr__(self):
12805  """__repr__(CPDBSelector self) -> std::string"""
12806  return _IMP_atom.CPDBSelector___repr__(self)
12807 
12808 
12809  @staticmethod
12810  def get_from(o):
12811  return _object_cast_to_CPDBSelector(o)
12812 
12813 CPDBSelector_swigregister = _IMP_atom.CPDBSelector_swigregister
12814 CPDBSelector_swigregister(CPDBSelector)
12815 
12816 class NPDBSelector(NonAlternativePDBSelector):
12817  """Proxy of C++ IMP::atom::NPDBSelector class."""
12818 
12819  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12820 
12821  def __init__(self, *args):
12822  """
12823  __init__(IMP::atom::NPDBSelector self, std::string name) -> NPDBSelector
12824  __init__(IMP::atom::NPDBSelector self) -> NPDBSelector
12825  """
12826  this = _IMP_atom.new_NPDBSelector(*args)
12827  try:
12828  self.this.append(this)
12829  except __builtin__.Exception:
12830  self.this = this
12831 
12832  def __str__(self):
12833  """__str__(NPDBSelector self) -> std::string"""
12834  return _IMP_atom.NPDBSelector___str__(self)
12835 
12836 
12837  def __repr__(self):
12838  """__repr__(NPDBSelector self) -> std::string"""
12839  return _IMP_atom.NPDBSelector___repr__(self)
12840 
12841 
12842  @staticmethod
12843  def get_from(o):
12844  return _object_cast_to_NPDBSelector(o)
12845 
12846 NPDBSelector_swigregister = _IMP_atom.NPDBSelector_swigregister
12847 NPDBSelector_swigregister(NPDBSelector)
12848 
12849 class AllPDBSelector(PDBSelector):
12850  """Proxy of C++ IMP::atom::AllPDBSelector class."""
12851 
12852  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12853 
12854  def __init__(self, *args):
12855  """
12856  __init__(IMP::atom::AllPDBSelector self, std::string name) -> AllPDBSelector
12857  __init__(IMP::atom::AllPDBSelector self) -> AllPDBSelector
12858  """
12859  this = _IMP_atom.new_AllPDBSelector(*args)
12860  try:
12861  self.this.append(this)
12862  except __builtin__.Exception:
12863  self.this = this
12864 
12865  def get_version_info(self):
12866  """get_version_info(AllPDBSelector self) -> VersionInfo"""
12867  return _IMP_atom.AllPDBSelector_get_version_info(self)
12868 
12869 
12870  def __str__(self):
12871  """__str__(AllPDBSelector self) -> std::string"""
12872  return _IMP_atom.AllPDBSelector___str__(self)
12873 
12874 
12875  def __repr__(self):
12876  """__repr__(AllPDBSelector self) -> std::string"""
12877  return _IMP_atom.AllPDBSelector___repr__(self)
12878 
12879 
12880  @staticmethod
12881  def get_from(o):
12882  return _object_cast_to_AllPDBSelector(o)
12883 
12884 AllPDBSelector_swigregister = _IMP_atom.AllPDBSelector_swigregister
12885 AllPDBSelector_swigregister(AllPDBSelector)
12886 
12887 class ChainPDBSelector(NonAlternativePDBSelector):
12888  """Proxy of C++ IMP::atom::ChainPDBSelector class."""
12889 
12890  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12891 
12892  def __init__(self, *args):
12893  """
12894  __init__(IMP::atom::ChainPDBSelector self, std::string const & chains, std::string name) -> ChainPDBSelector
12895  __init__(IMP::atom::ChainPDBSelector self, std::string const & chains) -> ChainPDBSelector
12896  """
12897  this = _IMP_atom.new_ChainPDBSelector(*args)
12898  try:
12899  self.this.append(this)
12900  except __builtin__.Exception:
12901  self.this = this
12902 
12903  def __str__(self):
12904  """__str__(ChainPDBSelector self) -> std::string"""
12905  return _IMP_atom.ChainPDBSelector___str__(self)
12906 
12907 
12908  def __repr__(self):
12909  """__repr__(ChainPDBSelector self) -> std::string"""
12910  return _IMP_atom.ChainPDBSelector___repr__(self)
12911 
12912 
12913  @staticmethod
12914  def get_from(o):
12915  return _object_cast_to_ChainPDBSelector(o)
12916 
12917 ChainPDBSelector_swigregister = _IMP_atom.ChainPDBSelector_swigregister
12918 ChainPDBSelector_swigregister(ChainPDBSelector)
12919 
12920 class WaterPDBSelector(NonAlternativePDBSelector):
12921  """Proxy of C++ IMP::atom::WaterPDBSelector class."""
12922 
12923  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12924 
12925  def __init__(self, *args):
12926  """
12927  __init__(IMP::atom::WaterPDBSelector self, std::string name) -> WaterPDBSelector
12928  __init__(IMP::atom::WaterPDBSelector self) -> WaterPDBSelector
12929  """
12930  this = _IMP_atom.new_WaterPDBSelector(*args)
12931  try:
12932  self.this.append(this)
12933  except __builtin__.Exception:
12934  self.this = this
12935 
12936  def __str__(self):
12937  """__str__(WaterPDBSelector self) -> std::string"""
12938  return _IMP_atom.WaterPDBSelector___str__(self)
12939 
12940 
12941  def __repr__(self):
12942  """__repr__(WaterPDBSelector self) -> std::string"""
12943  return _IMP_atom.WaterPDBSelector___repr__(self)
12944 
12945 
12946  @staticmethod
12947  def get_from(o):
12948  return _object_cast_to_WaterPDBSelector(o)
12949 
12950 WaterPDBSelector_swigregister = _IMP_atom.WaterPDBSelector_swigregister
12951 WaterPDBSelector_swigregister(WaterPDBSelector)
12952 
12953 class HydrogenPDBSelector(NonAlternativePDBSelector):
12954  """Proxy of C++ IMP::atom::HydrogenPDBSelector class."""
12955 
12956  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12957 
12958  def __init__(self, *args):
12959  """
12960  __init__(IMP::atom::HydrogenPDBSelector self, std::string name) -> HydrogenPDBSelector
12961  __init__(IMP::atom::HydrogenPDBSelector self) -> HydrogenPDBSelector
12962  """
12963  this = _IMP_atom.new_HydrogenPDBSelector(*args)
12964  try:
12965  self.this.append(this)
12966  except __builtin__.Exception:
12967  self.this = this
12968 
12969  def __str__(self):
12970  """__str__(HydrogenPDBSelector self) -> std::string"""
12971  return _IMP_atom.HydrogenPDBSelector___str__(self)
12972 
12973 
12974  def __repr__(self):
12975  """__repr__(HydrogenPDBSelector self) -> std::string"""
12976  return _IMP_atom.HydrogenPDBSelector___repr__(self)
12977 
12978 
12979  @staticmethod
12980  def get_from(o):
12981  return _object_cast_to_HydrogenPDBSelector(o)
12982 
12983 HydrogenPDBSelector_swigregister = _IMP_atom.HydrogenPDBSelector_swigregister
12984 HydrogenPDBSelector_swigregister(HydrogenPDBSelector)
12985 
12986 class NonWaterNonHydrogenPDBSelector(NonAlternativePDBSelector):
12987  """Proxy of C++ IMP::atom::NonWaterNonHydrogenPDBSelector class."""
12988 
12989  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
12990 
12991  def __init__(self, *args):
12992  """
12993  __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self, std::string name) -> NonWaterNonHydrogenPDBSelector
12994  __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self) -> NonWaterNonHydrogenPDBSelector
12995  """
12996  this = _IMP_atom.new_NonWaterNonHydrogenPDBSelector(*args)
12997  try:
12998  self.this.append(this)
12999  except __builtin__.Exception:
13000  self.this = this
13001 
13002  def __str__(self):
13003  """__str__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
13004  return _IMP_atom.NonWaterNonHydrogenPDBSelector___str__(self)
13005 
13006 
13007  def __repr__(self):
13008  """__repr__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
13009  return _IMP_atom.NonWaterNonHydrogenPDBSelector___repr__(self)
13010 
13011 
13012  @staticmethod
13013  def get_from(o):
13014  return _object_cast_to_NonWaterNonHydrogenPDBSelector(o)
13015 
13016 NonWaterNonHydrogenPDBSelector_swigregister = _IMP_atom.NonWaterNonHydrogenPDBSelector_swigregister
13017 NonWaterNonHydrogenPDBSelector_swigregister(NonWaterNonHydrogenPDBSelector)
13018 
13019 class NonHydrogenPDBSelector(NonAlternativePDBSelector):
13020  """Proxy of C++ IMP::atom::NonHydrogenPDBSelector class."""
13021 
13022  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13023 
13024  def __init__(self, *args):
13025  """
13026  __init__(IMP::atom::NonHydrogenPDBSelector self, std::string name) -> NonHydrogenPDBSelector
13027  __init__(IMP::atom::NonHydrogenPDBSelector self) -> NonHydrogenPDBSelector
13028  """
13029  this = _IMP_atom.new_NonHydrogenPDBSelector(*args)
13030  try:
13031  self.this.append(this)
13032  except __builtin__.Exception:
13033  self.this = this
13034 
13035  def __str__(self):
13036  """__str__(NonHydrogenPDBSelector self) -> std::string"""
13037  return _IMP_atom.NonHydrogenPDBSelector___str__(self)
13038 
13039 
13040  def __repr__(self):
13041  """__repr__(NonHydrogenPDBSelector self) -> std::string"""
13042  return _IMP_atom.NonHydrogenPDBSelector___repr__(self)
13043 
13044 
13045  @staticmethod
13046  def get_from(o):
13047  return _object_cast_to_NonHydrogenPDBSelector(o)
13048 
13049 NonHydrogenPDBSelector_swigregister = _IMP_atom.NonHydrogenPDBSelector_swigregister
13050 NonHydrogenPDBSelector_swigregister(NonHydrogenPDBSelector)
13051 
13052 class NonWaterPDBSelector(NonAlternativePDBSelector):
13053  """Proxy of C++ IMP::atom::NonWaterPDBSelector class."""
13054 
13055  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13056 
13057  def __init__(self, *args):
13058  """
13059  __init__(IMP::atom::NonWaterPDBSelector self, std::string name) -> NonWaterPDBSelector
13060  __init__(IMP::atom::NonWaterPDBSelector self) -> NonWaterPDBSelector
13061  """
13062  this = _IMP_atom.new_NonWaterPDBSelector(*args)
13063  try:
13064  self.this.append(this)
13065  except __builtin__.Exception:
13066  self.this = this
13067 
13068  def __str__(self):
13069  """__str__(NonWaterPDBSelector self) -> std::string"""
13070  return _IMP_atom.NonWaterPDBSelector___str__(self)
13071 
13072 
13073  def __repr__(self):
13074  """__repr__(NonWaterPDBSelector self) -> std::string"""
13075  return _IMP_atom.NonWaterPDBSelector___repr__(self)
13076 
13077 
13078  @staticmethod
13079  def get_from(o):
13080  return _object_cast_to_NonWaterPDBSelector(o)
13081 
13082 NonWaterPDBSelector_swigregister = _IMP_atom.NonWaterPDBSelector_swigregister
13083 NonWaterPDBSelector_swigregister(NonWaterPDBSelector)
13084 
13085 class BackbonePDBSelector(NonWaterNonHydrogenPDBSelector):
13086  """Proxy of C++ IMP::atom::BackbonePDBSelector class."""
13087 
13088  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13089 
13090  def __init__(self, *args):
13091  """
13092  __init__(IMP::atom::BackbonePDBSelector self, std::string name) -> BackbonePDBSelector
13093  __init__(IMP::atom::BackbonePDBSelector self) -> BackbonePDBSelector
13094  """
13095  this = _IMP_atom.new_BackbonePDBSelector(*args)
13096  try:
13097  self.this.append(this)
13098  except __builtin__.Exception:
13099  self.this = this
13100 
13101  def __str__(self):
13102  """__str__(BackbonePDBSelector self) -> std::string"""
13103  return _IMP_atom.BackbonePDBSelector___str__(self)
13104 
13105 
13106  def __repr__(self):
13107  """__repr__(BackbonePDBSelector self) -> std::string"""
13108  return _IMP_atom.BackbonePDBSelector___repr__(self)
13109 
13110 
13111  @staticmethod
13112  def get_from(o):
13113  return _object_cast_to_BackbonePDBSelector(o)
13114 
13115 BackbonePDBSelector_swigregister = _IMP_atom.BackbonePDBSelector_swigregister
13116 BackbonePDBSelector_swigregister(BackbonePDBSelector)
13117 
13118 class PPDBSelector(NonAlternativePDBSelector):
13119  """Proxy of C++ IMP::atom::PPDBSelector class."""
13120 
13121  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13122 
13123  def __init__(self, *args):
13124  """
13125  __init__(IMP::atom::PPDBSelector self, std::string name) -> PPDBSelector
13126  __init__(IMP::atom::PPDBSelector self) -> PPDBSelector
13127  """
13128  this = _IMP_atom.new_PPDBSelector(*args)
13129  try:
13130  self.this.append(this)
13131  except __builtin__.Exception:
13132  self.this = this
13133 
13134  def __str__(self):
13135  """__str__(PPDBSelector self) -> std::string"""
13136  return _IMP_atom.PPDBSelector___str__(self)
13137 
13138 
13139  def __repr__(self):
13140  """__repr__(PPDBSelector self) -> std::string"""
13141  return _IMP_atom.PPDBSelector___repr__(self)
13142 
13143 
13144  @staticmethod
13145  def get_from(o):
13146  return _object_cast_to_PPDBSelector(o)
13147 
13148 PPDBSelector_swigregister = _IMP_atom.PPDBSelector_swigregister
13149 PPDBSelector_swigregister(PPDBSelector)
13150 
13151 class AndPDBSelector(PDBSelector):
13152  """Proxy of C++ IMP::atom::AndPDBSelector class."""
13153 
13154  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13155 
13156  def get_version_info(self):
13157  """get_version_info(AndPDBSelector self) -> VersionInfo"""
13158  return _IMP_atom.AndPDBSelector_get_version_info(self)
13159 
13160 
13161  def __init__(self, a, b):
13162  """__init__(IMP::atom::AndPDBSelector self, PDBSelector a, PDBSelector b) -> AndPDBSelector"""
13163  this = _IMP_atom.new_AndPDBSelector(a, b)
13164  try:
13165  self.this.append(this)
13166  except __builtin__.Exception:
13167  self.this = this
13168 
13169  def __str__(self):
13170  """__str__(AndPDBSelector self) -> std::string"""
13171  return _IMP_atom.AndPDBSelector___str__(self)
13172 
13173 
13174  def __repr__(self):
13175  """__repr__(AndPDBSelector self) -> std::string"""
13176  return _IMP_atom.AndPDBSelector___repr__(self)
13177 
13178 
13179  @staticmethod
13180  def get_from(o):
13181  return _object_cast_to_AndPDBSelector(o)
13182 
13183 AndPDBSelector_swigregister = _IMP_atom.AndPDBSelector_swigregister
13184 AndPDBSelector_swigregister(AndPDBSelector)
13185 
13186 class OrPDBSelector(PDBSelector):
13187  """Proxy of C++ IMP::atom::OrPDBSelector class."""
13188 
13189  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13190 
13191  def get_version_info(self):
13192  """get_version_info(OrPDBSelector self) -> VersionInfo"""
13193  return _IMP_atom.OrPDBSelector_get_version_info(self)
13194 
13195 
13196  def __init__(self, a, b):
13197  """__init__(IMP::atom::OrPDBSelector self, PDBSelector a, PDBSelector b) -> OrPDBSelector"""
13198  this = _IMP_atom.new_OrPDBSelector(a, b)
13199  try:
13200  self.this.append(this)
13201  except __builtin__.Exception:
13202  self.this = this
13203 
13204  def __str__(self):
13205  """__str__(OrPDBSelector self) -> std::string"""
13206  return _IMP_atom.OrPDBSelector___str__(self)
13207 
13208 
13209  def __repr__(self):
13210  """__repr__(OrPDBSelector self) -> std::string"""
13211  return _IMP_atom.OrPDBSelector___repr__(self)
13212 
13213 
13214  @staticmethod
13215  def get_from(o):
13216  return _object_cast_to_OrPDBSelector(o)
13217 
13218 OrPDBSelector_swigregister = _IMP_atom.OrPDBSelector_swigregister
13219 OrPDBSelector_swigregister(OrPDBSelector)
13220 
13221 class XorPDBSelector(PDBSelector):
13222  """Proxy of C++ IMP::atom::XorPDBSelector class."""
13223 
13224  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13225 
13226  def get_version_info(self):
13227  """get_version_info(XorPDBSelector self) -> VersionInfo"""
13228  return _IMP_atom.XorPDBSelector_get_version_info(self)
13229 
13230 
13231  def __init__(self, a, b):
13232  """__init__(IMP::atom::XorPDBSelector self, PDBSelector a, PDBSelector b) -> XorPDBSelector"""
13233  this = _IMP_atom.new_XorPDBSelector(a, b)
13234  try:
13235  self.this.append(this)
13236  except __builtin__.Exception:
13237  self.this = this
13238 
13239  def __str__(self):
13240  """__str__(XorPDBSelector self) -> std::string"""
13241  return _IMP_atom.XorPDBSelector___str__(self)
13242 
13243 
13244  def __repr__(self):
13245  """__repr__(XorPDBSelector self) -> std::string"""
13246  return _IMP_atom.XorPDBSelector___repr__(self)
13247 
13248 
13249  @staticmethod
13250  def get_from(o):
13251  return _object_cast_to_XorPDBSelector(o)
13252 
13253 XorPDBSelector_swigregister = _IMP_atom.XorPDBSelector_swigregister
13254 XorPDBSelector_swigregister(XorPDBSelector)
13255 
13256 class NotPDBSelector(PDBSelector):
13257  """Proxy of C++ IMP::atom::NotPDBSelector class."""
13258 
13259  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13260 
13261  def get_version_info(self):
13262  """get_version_info(NotPDBSelector self) -> VersionInfo"""
13263  return _IMP_atom.NotPDBSelector_get_version_info(self)
13264 
13265 
13266  def __init__(self, a):
13267  """__init__(IMP::atom::NotPDBSelector self, PDBSelector a) -> NotPDBSelector"""
13268  this = _IMP_atom.new_NotPDBSelector(a)
13269  try:
13270  self.this.append(this)
13271  except __builtin__.Exception:
13272  self.this = this
13273 
13274  def __str__(self):
13275  """__str__(NotPDBSelector self) -> std::string"""
13276  return _IMP_atom.NotPDBSelector___str__(self)
13277 
13278 
13279  def __repr__(self):
13280  """__repr__(NotPDBSelector self) -> std::string"""
13281  return _IMP_atom.NotPDBSelector___repr__(self)
13282 
13283 
13284  @staticmethod
13285  def get_from(o):
13286  return _object_cast_to_NotPDBSelector(o)
13287 
13288 NotPDBSelector_swigregister = _IMP_atom.NotPDBSelector_swigregister
13289 NotPDBSelector_swigregister(NotPDBSelector)
13290 
13291 
13292 def get_default_pdb_selector():
13293  """get_default_pdb_selector() -> PDBSelector"""
13294  return _IMP_atom.get_default_pdb_selector()
13295 
13296 def read_pdb(*args):
13297  """
13298  read_pdb(TextInput input, Model model, PDBSelector selector, bool select_first_model=True, bool no_radii=False) -> Hierarchy
13299  read_pdb(TextInput input, Model model, PDBSelector selector, bool select_first_model=True) -> Hierarchy
13300  read_pdb(TextInput input, Model model, PDBSelector selector) -> Hierarchy
13301  read_pdb(TextInput input, Model model) -> Hierarchy
13302  read_pdb(TextInput input, int model, Hierarchy h)
13303  """
13304  return _IMP_atom.read_pdb(*args)
13305 
13306 def read_multimodel_pdb(*args):
13307  """
13308  read_multimodel_pdb(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> IMP::atom::Hierarchies
13309  read_multimodel_pdb(TextInput input, Model model, PDBSelector selector) -> IMP::atom::Hierarchies
13310  read_multimodel_pdb(TextInput input, Model model) -> IMP::atom::Hierarchies
13311  """
13312  return _IMP_atom.read_multimodel_pdb(*args)
13313 
13314 def write_pdb(mhd, out, model=1):
13315  """
13316  write_pdb(Selection mhd, TextOutput out, unsigned int model=1)
13317  write_pdb(Selection mhd, TextOutput out)
13318  """
13319  return _IMP_atom.write_pdb(mhd, out, model)
13320 
13321 def write_pdb_of_c_alphas(mhd, out, model=1):
13322  """
13323  write_pdb_of_c_alphas(Selection mhd, TextOutput out, unsigned int model=1)
13324  write_pdb_of_c_alphas(Selection mhd, TextOutput out)
13325  """
13326  return _IMP_atom.write_pdb_of_c_alphas(mhd, out, model)
13327 
13328 def write_multimodel_pdb(mhd, out):
13329  """write_multimodel_pdb(IMP::atom::Hierarchies const & mhd, TextOutput out)"""
13330  return _IMP_atom.write_multimodel_pdb(mhd, out)
13331 
13332 def get_pdb_string(*args):
13333  """
13334  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
13335  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
13336  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
13337  get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1, char res_icode) -> std::string
13338  get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1) -> std::string
13339  get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain) -> std::string
13340  get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt) -> std::string
13341  get_pdb_string(Vector3D v, int index=-1, AtomType at) -> std::string
13342  get_pdb_string(Vector3D v, int index=-1) -> std::string
13343  get_pdb_string(Vector3D v) -> std::string
13344  """
13345  return _IMP_atom.get_pdb_string(*args)
13346 
13347 def get_pdb_conect_record_string(arg1, arg2):
13348  """get_pdb_conect_record_string(int arg1, int arg2) -> std::string"""
13349  return _IMP_atom.get_pdb_conect_record_string(arg1, arg2)
13350 class WritePDBOptimizerState(IMP.OptimizerState):
13351  """Proxy of C++ IMP::atom::WritePDBOptimizerState class."""
13352 
13353  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13354 
13355  def __init__(self, *args):
13356  """
13357  __init__(IMP::atom::WritePDBOptimizerState self, Model m, _ParticleIndexesAdaptor pis, std::string filename) -> WritePDBOptimizerState
13358  __init__(IMP::atom::WritePDBOptimizerState self, IMP::atom::Hierarchies const mh, std::string filename) -> WritePDBOptimizerState
13359  """
13360  this = _IMP_atom.new_WritePDBOptimizerState(*args)
13361  try:
13362  self.this.append(this)
13363  except __builtin__.Exception:
13364  self.this = this
13365 
13366  def get_version_info(self):
13367  """get_version_info(WritePDBOptimizerState self) -> VersionInfo"""
13368  return _IMP_atom.WritePDBOptimizerState_get_version_info(self)
13369 
13370 
13371  def __str__(self):
13372  """__str__(WritePDBOptimizerState self) -> std::string"""
13373  return _IMP_atom.WritePDBOptimizerState___str__(self)
13374 
13375 
13376  def __repr__(self):
13377  """__repr__(WritePDBOptimizerState self) -> std::string"""
13378  return _IMP_atom.WritePDBOptimizerState___repr__(self)
13379 
13380 
13381  @staticmethod
13382  def get_from(o):
13383  return _object_cast_to_WritePDBOptimizerState(o)
13384 
13385 WritePDBOptimizerState_swigregister = _IMP_atom.WritePDBOptimizerState_swigregister
13386 WritePDBOptimizerState_swigregister(WritePDBOptimizerState)
13387 
13388 
13389 def read_multimodel_mmcif(*args):
13390  """
13391  read_multimodel_mmcif(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> IMP::atom::Hierarchies
13392  read_multimodel_mmcif(TextInput input, Model model, PDBSelector selector) -> IMP::atom::Hierarchies
13393  read_multimodel_mmcif(TextInput input, Model model) -> IMP::atom::Hierarchies
13394  """
13395  return _IMP_atom.read_multimodel_mmcif(*args)
13396 
13397 def read_mmcif(*args):
13398  """
13399  read_mmcif(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> Hierarchy
13400  read_mmcif(TextInput input, Model model, PDBSelector selector) -> Hierarchy
13401  read_mmcif(TextInput input, Model model) -> Hierarchy
13402  """
13403  return _IMP_atom.read_mmcif(*args)
13404 
13405 def get_kt(T):
13406  """get_kt(double T) -> double"""
13407  return _IMP_atom.get_kt(T)
13408 class CAAngleRestraint(IMP.Restraint):
13409  """Proxy of C++ IMP::atom::CAAngleRestraint class."""
13410 
13411  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13412 
13413  def __init__(self, m, p1, p2, p3, phi0, score):
13414  """__init__(IMP::atom::CAAngleRestraint self, Model m, _ParticleIndexAdaptor p1, _ParticleIndexAdaptor p2, _ParticleIndexAdaptor p3, IMP::Floats phi0, IMP::Floats score) -> CAAngleRestraint"""
13415  this = _IMP_atom.new_CAAngleRestraint(m, p1, p2, p3, phi0, score)
13416  try:
13417  self.this.append(this)
13418  except __builtin__.Exception:
13419  self.this = this
13420 
13421  def do_get_inputs(self):
13422  """do_get_inputs(CAAngleRestraint self) -> IMP::ModelObjectsTemp"""
13423  return _IMP_atom.CAAngleRestraint_do_get_inputs(self)
13424 
13425 
13426  def get_version_info(self):
13427  """get_version_info(CAAngleRestraint self) -> VersionInfo"""
13428  return _IMP_atom.CAAngleRestraint_get_version_info(self)
13429 
13430 
13431  def __str__(self):
13432  """__str__(CAAngleRestraint self) -> std::string"""
13433  return _IMP_atom.CAAngleRestraint___str__(self)
13434 
13435 
13436  def __repr__(self):
13437  """__repr__(CAAngleRestraint self) -> std::string"""
13438  return _IMP_atom.CAAngleRestraint___repr__(self)
13439 
13440 
13441  @staticmethod
13442  def get_from(o):
13443  return _object_cast_to_CAAngleRestraint(o)
13444 
13445 CAAngleRestraint_swigregister = _IMP_atom.CAAngleRestraint_swigregister
13446 CAAngleRestraint_swigregister(CAAngleRestraint)
13447 
13448 class CADihedralRestraint(IMP.Restraint):
13449  """Proxy of C++ IMP::atom::CADihedralRestraint class."""
13450 
13451  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13452 
13453  def __init__(self, m, p1, p2, p3, p4, p5, phi0, phi1, score):
13454  """__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"""
13455  this = _IMP_atom.new_CADihedralRestraint(m, p1, p2, p3, p4, p5, phi0, phi1, score)
13456  try:
13457  self.this.append(this)
13458  except __builtin__.Exception:
13459  self.this = this
13460 
13461  def do_get_inputs(self):
13462  """do_get_inputs(CADihedralRestraint self) -> IMP::ModelObjectsTemp"""
13463  return _IMP_atom.CADihedralRestraint_do_get_inputs(self)
13464 
13465 
13466  def get_version_info(self):
13467  """get_version_info(CADihedralRestraint self) -> VersionInfo"""
13468  return _IMP_atom.CADihedralRestraint_get_version_info(self)
13469 
13470 
13471  def __str__(self):
13472  """__str__(CADihedralRestraint self) -> std::string"""
13473  return _IMP_atom.CADihedralRestraint___str__(self)
13474 
13475 
13476  def __repr__(self):
13477  """__repr__(CADihedralRestraint self) -> std::string"""
13478  return _IMP_atom.CADihedralRestraint___repr__(self)
13479 
13480 
13481  @staticmethod
13482  def get_from(o):
13483  return _object_cast_to_CADihedralRestraint(o)
13484 
13485 CADihedralRestraint_swigregister = _IMP_atom.CADihedralRestraint_swigregister
13486 CADihedralRestraint_swigregister(CADihedralRestraint)
13487 
13488 class StructureSource(IMP.Decorator):
13489  """Proxy of C++ IMP::atom::StructureSource class."""
13490 
13491  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13492 
13493  def get_source_id(self):
13494  """get_source_id(StructureSource self) -> std::string"""
13495  return _IMP_atom.StructureSource_get_source_id(self)
13496 
13497 
13498  def get_source_chain_id(self):
13499  """get_source_chain_id(StructureSource self) -> std::string"""
13500  return _IMP_atom.StructureSource_get_source_chain_id(self)
13501 
13502 
13503  def set_source_id(self, source_id):
13504  """set_source_id(StructureSource self, std::string source_id)"""
13505  return _IMP_atom.StructureSource_set_source_id(self, source_id)
13506 
13507 
13508  def set_source_chain_id(self, source_chain_id):
13509  """set_source_chain_id(StructureSource self, std::string source_chain_id)"""
13510  return _IMP_atom.StructureSource_set_source_chain_id(self, source_chain_id)
13511 
13512 
13513  def __init__(self, *args):
13514  """
13515  __init__(IMP::atom::StructureSource self) -> StructureSource
13516  __init__(IMP::atom::StructureSource self, Model m, ParticleIndex id) -> StructureSource
13517  __init__(IMP::atom::StructureSource self, _ParticleAdaptor d) -> StructureSource
13518  """
13519  this = _IMP_atom.new_StructureSource(*args)
13520  try:
13521  self.this.append(this)
13522  except __builtin__.Exception:
13523  self.this = this
13524 
13525  def get_is_setup(*args):
13526  """
13527  get_is_setup(Model m, ParticleIndex pi) -> bool
13528  get_is_setup(_ParticleAdaptor p) -> bool
13529  """
13530  return _IMP_atom.StructureSource_get_is_setup(*args)
13531 
13532  get_is_setup = staticmethod(get_is_setup)
13533 
13534  def show(self, *args):
13535  """
13536  show(StructureSource self, _ostream out)
13537  show(StructureSource self)
13538  """
13539  return _IMP_atom.StructureSource_show(self, *args)
13540 
13541 
13542  def setup_particle(*args):
13543  """
13544  setup_particle(Model m, ParticleIndex pi, std::string source_id, std::string source_chain_id) -> StructureSource
13545  setup_particle(_ParticleAdaptor decorator, std::string source_id, std::string source_chain_id) -> StructureSource
13546  """
13547  return _IMP_atom.StructureSource_setup_particle(*args)
13548 
13549  setup_particle = staticmethod(setup_particle)
13550 
13551  def add_attribute(self, *args):
13552  """
13553  add_attribute(StructureSource self, FloatKey k, IMP::Float v, bool opt)
13554  add_attribute(StructureSource self, FloatKey a0, IMP::Float a1)
13555  add_attribute(StructureSource self, IntKey a0, IMP::Int a1)
13556  add_attribute(StructureSource self, StringKey a0, IMP::String a1)
13557  add_attribute(StructureSource self, ParticleIndexKey a0, Particle a1)
13558  add_attribute(StructureSource self, ObjectKey a0, Object a1)
13559  """
13560  return _IMP_atom.StructureSource_add_attribute(self, *args)
13561 
13562 
13563  def get_value(self, *args):
13564  """
13565  get_value(StructureSource self, FloatKey a0) -> IMP::Float
13566  get_value(StructureSource self, IntKey a0) -> IMP::Int
13567  get_value(StructureSource self, StringKey a0) -> IMP::String
13568  get_value(StructureSource self, ParticleIndexKey a0) -> Particle
13569  get_value(StructureSource self, ObjectKey a0) -> Object
13570  """
13571  return _IMP_atom.StructureSource_get_value(self, *args)
13572 
13573 
13574  def set_value(self, *args):
13575  """
13576  set_value(StructureSource self, FloatKey a0, IMP::Float a1)
13577  set_value(StructureSource self, IntKey a0, IMP::Int a1)
13578  set_value(StructureSource self, StringKey a0, IMP::String a1)
13579  set_value(StructureSource self, ParticleIndexKey a0, Particle a1)
13580  set_value(StructureSource self, ObjectKey a0, Object a1)
13581  """
13582  return _IMP_atom.StructureSource_set_value(self, *args)
13583 
13584 
13585  def remove_attribute(self, *args):
13586  """
13587  remove_attribute(StructureSource self, FloatKey a0)
13588  remove_attribute(StructureSource self, IntKey a0)
13589  remove_attribute(StructureSource self, StringKey a0)
13590  remove_attribute(StructureSource self, ParticleIndexKey a0)
13591  remove_attribute(StructureSource self, ObjectKey a0)
13592  """
13593  return _IMP_atom.StructureSource_remove_attribute(self, *args)
13594 
13595 
13596  def has_attribute(self, *args):
13597  """
13598  has_attribute(StructureSource self, FloatKey a0) -> bool
13599  has_attribute(StructureSource self, IntKey a0) -> bool
13600  has_attribute(StructureSource self, StringKey a0) -> bool
13601  has_attribute(StructureSource self, ParticleIndexKey a0) -> bool
13602  has_attribute(StructureSource self, ObjectKey a0) -> bool
13603  """
13604  return _IMP_atom.StructureSource_has_attribute(self, *args)
13605 
13606 
13607  def get_derivative(self, a0):
13608  """get_derivative(StructureSource self, FloatKey a0) -> double"""
13609  return _IMP_atom.StructureSource_get_derivative(self, a0)
13610 
13611 
13612  def get_name(self):
13613  """get_name(StructureSource self) -> std::string"""
13614  return _IMP_atom.StructureSource_get_name(self)
13615 
13616 
13617  def clear_caches(self):
13618  """clear_caches(StructureSource self)"""
13619  return _IMP_atom.StructureSource_clear_caches(self)
13620 
13621 
13622  def set_name(self, a0):
13623  """set_name(StructureSource self, std::string a0)"""
13624  return _IMP_atom.StructureSource_set_name(self, a0)
13625 
13626 
13627  def set_check_level(self, a0):
13628  """set_check_level(StructureSource self, IMP::CheckLevel a0)"""
13629  return _IMP_atom.StructureSource_set_check_level(self, a0)
13630 
13631 
13632  def add_to_derivative(self, a0, a1, a2):
13633  """add_to_derivative(StructureSource self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
13634  return _IMP_atom.StructureSource_add_to_derivative(self, a0, a1, a2)
13635 
13636 
13637  def set_is_optimized(self, a0, a1):
13638  """set_is_optimized(StructureSource self, FloatKey a0, bool a1)"""
13639  return _IMP_atom.StructureSource_set_is_optimized(self, a0, a1)
13640 
13641 
13642  def get_is_optimized(self, a0):
13643  """get_is_optimized(StructureSource self, FloatKey a0) -> bool"""
13644  return _IMP_atom.StructureSource_get_is_optimized(self, a0)
13645 
13646 
13647  def get_check_level(self):
13648  """get_check_level(StructureSource self) -> IMP::CheckLevel"""
13649  return _IMP_atom.StructureSource_get_check_level(self)
13650 
13651 
13652  def __eq__(self, *args):
13653  """
13654  __eq__(StructureSource self, StructureSource o) -> bool
13655  __eq__(StructureSource self, Particle d) -> bool
13656  """
13657  return _IMP_atom.StructureSource___eq__(self, *args)
13658 
13659 
13660  def __ne__(self, *args):
13661  """
13662  __ne__(StructureSource self, StructureSource o) -> bool
13663  __ne__(StructureSource self, Particle d) -> bool
13664  """
13665  return _IMP_atom.StructureSource___ne__(self, *args)
13666 
13667 
13668  def __le__(self, *args):
13669  """
13670  __le__(StructureSource self, StructureSource o) -> bool
13671  __le__(StructureSource self, Particle d) -> bool
13672  """
13673  return _IMP_atom.StructureSource___le__(self, *args)
13674 
13675 
13676  def __lt__(self, *args):
13677  """
13678  __lt__(StructureSource self, StructureSource o) -> bool
13679  __lt__(StructureSource self, Particle d) -> bool
13680  """
13681  return _IMP_atom.StructureSource___lt__(self, *args)
13682 
13683 
13684  def __ge__(self, *args):
13685  """
13686  __ge__(StructureSource self, StructureSource o) -> bool
13687  __ge__(StructureSource self, Particle d) -> bool
13688  """
13689  return _IMP_atom.StructureSource___ge__(self, *args)
13690 
13691 
13692  def __gt__(self, *args):
13693  """
13694  __gt__(StructureSource self, StructureSource o) -> bool
13695  __gt__(StructureSource self, Particle d) -> bool
13696  """
13697  return _IMP_atom.StructureSource___gt__(self, *args)
13698 
13699 
13700  def __hash__(self):
13701  """__hash__(StructureSource self) -> std::size_t"""
13702  return _IMP_atom.StructureSource___hash__(self)
13703 
13704 
13705  def __str__(self):
13706  """__str__(StructureSource self) -> std::string"""
13707  return _IMP_atom.StructureSource___str__(self)
13708 
13709 
13710  def __repr__(self):
13711  """__repr__(StructureSource self) -> std::string"""
13712  return _IMP_atom.StructureSource___repr__(self)
13713 
13714  __swig_destroy__ = _IMP_atom.delete_StructureSource
13715  __del__ = lambda self: None
13716 StructureSource_swigregister = _IMP_atom.StructureSource_swigregister
13717 StructureSource_swigregister(StructureSource)
13718 
13719 def StructureSource_get_is_setup(*args):
13720  """
13721  get_is_setup(Model m, ParticleIndex pi) -> bool
13722  StructureSource_get_is_setup(_ParticleAdaptor p) -> bool
13723  """
13724  return _IMP_atom.StructureSource_get_is_setup(*args)
13725 
13726 def StructureSource_setup_particle(*args):
13727  """
13728  setup_particle(Model m, ParticleIndex pi, std::string source_id, std::string source_chain_id) -> StructureSource
13729  StructureSource_setup_particle(_ParticleAdaptor decorator, std::string source_id, std::string source_chain_id) -> StructureSource
13730  """
13731  return _IMP_atom.StructureSource_setup_particle(*args)
13732 
13733 
13734 def __lshift__(*args):
13735  """
13736  __lshift__(_ostream out, Bonded n) -> _ostream
13737  __lshift__(_ostream out, Bond n) -> _ostream
13738  __lshift__(_ostream out, Hierarchy n) -> _ostream
13739  __lshift__(_ostream out, Angle n) -> _ostream
13740  __lshift__(_ostream out, Dihedral n) -> _ostream
13741  __lshift__(_ostream out, CenterOfMass n) -> _ostream
13742  __lshift__(_ostream out, Diffusion n) -> _ostream
13743  __lshift__(_ostream out, RigidBodyDiffusion n) -> _ostream
13744  __lshift__(_ostream out, TAMDParticle n) -> _ostream
13745  __lshift__(_ostream out, Chain n) -> _ostream
13746  __lshift__(_ostream out, Charged n) -> _ostream
13747  __lshift__(_ostream out, Domain n) -> _ostream
13748  __lshift__(_ostream out, LennardJones n) -> _ostream
13749  __lshift__(_ostream out, Fragment n) -> _ostream
13750  __lshift__(_ostream out, SecondaryStructureResidue n) -> _ostream
13751  __lshift__(_ostream out, Atom n) -> _ostream
13752  __lshift__(_ostream out, Residue n) -> _ostream
13753  __lshift__(_ostream out, Representation n) -> _ostream
13754  __lshift__(_ostream out, State n) -> _ostream
13755  __lshift__(_ostream out, Molecule n) -> _ostream
13756  __lshift__(_ostream out, Copy n) -> _ostream
13757  __lshift__(_ostream out, StructureSource n) -> _ostream
13758  """
13759  return _IMP_atom.__lshift__(*args)
13760 class HelixRestraint(IMP.Restraint):
13761  """Proxy of C++ IMP::atom::HelixRestraint class."""
13762 
13763  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13764 
13765  def __init__(self, rs, ideal=True):
13766  """
13767  __init__(IMP::atom::HelixRestraint self, IMP::atom::Residues rs, bool ideal=True) -> HelixRestraint
13768  __init__(IMP::atom::HelixRestraint self, IMP::atom::Residues rs) -> HelixRestraint
13769  """
13770  this = _IMP_atom.new_HelixRestraint(rs, ideal)
13771  try:
13772  self.this.append(this)
13773  except __builtin__.Exception:
13774  self.this = this
13775 
13776  def get_number_of_bonds(self):
13777  """get_number_of_bonds(HelixRestraint self) -> int"""
13778  return _IMP_atom.HelixRestraint_get_number_of_bonds(self)
13779 
13780 
13781  def get_number_of_dihedrals(self):
13782  """get_number_of_dihedrals(HelixRestraint self) -> int"""
13783  return _IMP_atom.HelixRestraint_get_number_of_dihedrals(self)
13784 
13785 
13786  def do_get_inputs(self):
13787  """do_get_inputs(HelixRestraint self) -> IMP::ModelObjectsTemp"""
13788  return _IMP_atom.HelixRestraint_do_get_inputs(self)
13789 
13790 
13791  def get_version_info(self):
13792  """get_version_info(HelixRestraint self) -> VersionInfo"""
13793  return _IMP_atom.HelixRestraint_get_version_info(self)
13794 
13795 
13796  def __str__(self):
13797  """__str__(HelixRestraint self) -> std::string"""
13798  return _IMP_atom.HelixRestraint___str__(self)
13799 
13800 
13801  def __repr__(self):
13802  """__repr__(HelixRestraint self) -> std::string"""
13803  return _IMP_atom.HelixRestraint___repr__(self)
13804 
13805 
13806  @staticmethod
13807  def get_from(o):
13808  return _object_cast_to_HelixRestraint(o)
13809 
13810 HelixRestraint_swigregister = _IMP_atom.HelixRestraint_swigregister
13811 HelixRestraint_swigregister(HelixRestraint)
13812 
13813 
13815  """get_transformation_aligning_first_to_second(Selection s1, Selection s2) -> Transformation3D"""
13816  return _IMP_atom.get_transformation_aligning_first_to_second(s1, s2)
13817 
13818 def show_molecular_hierarchy(*args):
13819  """
13820  show_molecular_hierarchy(Hierarchy h, _ostream out) -> _ostream
13821  show_molecular_hierarchy(Hierarchy h) -> _ostream
13822  """
13823  return _IMP_atom.show_molecular_hierarchy(*args)
13824 class CHARMMBond(object):
13825  """Proxy of C++ IMP::atom::CHARMMConnection<(2)> class."""
13826 
13827  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13828  __repr__ = _swig_repr
13829 
13830  def __init__(self, atoms):
13831  """__init__(IMP::atom::CHARMMConnection<(2)> self, IMP::Strings const & atoms) -> CHARMMBond"""
13832  this = _IMP_atom.new_CHARMMBond(atoms)
13833  try:
13834  self.this.append(this)
13835  except __builtin__.Exception:
13836  self.this = this
13837 
13838  def get_endpoint(self, i):
13839  """get_endpoint(CHARMMBond self, unsigned int i) -> CHARMMBondEndpoint"""
13840  return _IMP_atom.CHARMMBond_get_endpoint(self, i)
13841 
13842 
13843  def get_contains_atom(self, name):
13844  """get_contains_atom(CHARMMBond self, std::string name) -> bool"""
13845  return _IMP_atom.CHARMMBond_get_contains_atom(self, name)
13846 
13847 
13848  def show(self, *args):
13849  """
13850  show(CHARMMBond self, _ostream out)
13851  show(CHARMMBond self)
13852  """
13853  return _IMP_atom.CHARMMBond_show(self, *args)
13854 
13855  __swig_destroy__ = _IMP_atom.delete_CHARMMBond
13856  __del__ = lambda self: None
13857 CHARMMBond_swigregister = _IMP_atom.CHARMMBond_swigregister
13858 CHARMMBond_swigregister(CHARMMBond)
13859 
13860 class CHARMMAngle(object):
13861  """Proxy of C++ IMP::atom::CHARMMConnection<(3)> class."""
13862 
13863  thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
13864  __repr__ = _swig_repr
13865 
13866  def __init__(self, atoms):
13867  """__init__(IMP::atom::CHARMMConnection<(3)> self, IMP::Strings const & atoms) -> CHARMMAngle"""
13868  this = _IMP_atom.new_CHARMMAngle(atoms)
13869  try:
13870  self.this.append(this)
13871  except __builtin__.Exception:
13872  self.this = this
13873 
13874  def get_endpoint(self, i):
13875  """get_endpoint(CHARMMAngle self, unsigned int i) -> CHARMMBondEndpoint"""
13876  return _IMP_atom.CHARMMAngle_get_endpoint(self, i)
13877 
13878 
13879  def get_contains_atom(self, name):
13880  """get_contains_atom(CHARMMAngle self, std::string name) -> bool"""
13881  return _IMP_atom.CHARMMAngle_get_contains_atom(self, name)
13882 
13883 
13884  def show(self, *args):
13885  """
13886  show(CHARMMAngle self, _ostream out)
13887  show(CHARMMAngle self)
13888  """
13889  return _IMP_atom.CHARMMAngle_show(self, *args)
13890 
13891  __swig_destroy__ = _IMP_atom.delete_CHARMMAngle
13892  __del__ = lambda self: None
13893 CHARMMAngle_swigregister = _IMP_atom.CHARMMAngle_swigregister
13894 CHARMMAngle_swigregister(CHARMMAngle)
13895 
13896 
13897 def _get_native_overlap_cpp(m1, m2, threshold):
13898  """_get_native_overlap_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m2, double threshold) -> double"""
13899  return _IMP_atom._get_native_overlap_cpp(m1, m2, threshold)
13900 
13901 def _get_drmsd_cpp(m0, m1):
13902  """_get_drmsd_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m0, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1) -> double"""
13903  return _IMP_atom._get_drmsd_cpp(m0, m1)
13904 
13905 def _get_drmsd_Q_cpp(m0, m1, threshold):
13906  """_get_drmsd_Q_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m0, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, double threshold) -> double"""
13907  return _IMP_atom._get_drmsd_Q_cpp(m0, m1, threshold)
13908 
13909 def _get_drms_cpp(m1, m2):
13910  """_get_drms_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m2) -> double"""
13911  return _IMP_atom._get_drms_cpp(m1, m2)
13912 
13913 def _get_rigid_bodies_drms_cpp(m1, m2, ranges):
13914  """_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"""
13915  return _IMP_atom._get_rigid_bodies_drms_cpp(m1, m2, ranges)
13916 
13917 def get_native_overlap(a, b, d):
13918  va= [IMP.algebra.get_vector(x) for x in a]
13919  vb= [IMP.algebra.get_vector(x) for x in b]
13920  return _get_native_overlap_cpp(va, vb, d)
13921 
13922 def get_drmsd(a, b):
13923  va= [IMP.algebra.get_vector(x) for x in a]
13924  vb= [IMP.algebra.get_vector(x) for x in b]
13925  return _get_drmsd_cpp(va, vb)
13926 
13927 def get_drms(a, b):
13928  va= [IMP.algebra.get_vector(x) for x in a]
13929  vb= [IMP.algebra.get_vector(x) for x in b]
13930  return _get_drms_cpp(va, vb)
13931 
13932 def get_drmsd_Q(a, b, t):
13933  va= [IMP.algebra.get_vector(x) for x in a]
13934  vb= [IMP.algebra.get_vector(x) for x in b]
13935  return _get_drmsd_Q_cpp(va, vb, t)
13936 
13937 def get_rigid_bodies_drms(a, b, ranges):
13938  va= [IMP.algebra.get_vector(x) for x in a]
13939  vb= [IMP.algebra.get_vector(x) for x in b]
13940 #rs = [IMP.IntRange(r[0],r[1]) for r in ranges]
13941  return _get_rigid_bodies_drms_cpp(va, vb, ranges)
13942 
13943 
13944 
13945 def get_module_version():
13946  """get_module_version() -> std::string const"""
13947  return _IMP_atom.get_module_version()
13948 
13949 def get_example_path(fname):
13950  """get_example_path(std::string fname) -> std::string"""
13951  return _IMP_atom.get_example_path(fname)
13952 
13953 def get_data_path(fname):
13954  """get_data_path(std::string fname) -> std::string"""
13955  return _IMP_atom.get_data_path(fname)
13956 
13957 from . import _version_check
13958 _version_check.check_version(get_module_version())
13959 __version__ = get_module_version()
13960 
13961 
13962 
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