10 from __future__
import print_function, division, absolute_import
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():
19 pkg = __name__.rpartition(
'.')[0]
20 mname =
'.'.join((pkg,
'_IMP_atom')).lstrip(
'.')
22 return importlib.import_module(mname)
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
33 fp, pathname, description = imp.find_module(
'_IMP_atom', [dirname(__file__)])
39 _mod = imp.load_module(
'_IMP_atom', fp, pathname, description)
43 _IMP_atom = swig_import_helper()
44 del swig_import_helper
47 del _swig_python_version_info
49 _swig_property = property
54 import builtins
as __builtin__
58 def _swig_setattr_nondynamic(self, class_type, name, value, static=1):
59 if (name ==
"thisown"):
60 return self.this.own(value)
62 if type(value).__name__ ==
'SwigPyObject':
63 self.__dict__[name] = value
65 method = class_type.__swig_setmethods__.get(name,
None)
67 return method(self, value)
69 object.__setattr__(self, name, value)
71 raise AttributeError(
"You cannot add attributes to %s" % self)
74 def _swig_setattr(self, class_type, name, value):
75 return _swig_setattr_nondynamic(self, class_type, name, value, 0)
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)
84 raise AttributeError(
"'%s' object has no attribute '%s'" % (class_type.__name__, name))
89 strthis =
"proxy of " + self.this.__repr__()
90 except __builtin__.Exception:
92 return "<%s.%s; %s >" % (self.__class__.__module__, self.__class__.__name__, strthis,)
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)
102 raise AttributeError(
"You cannot add attributes to %s" % self)
108 weakref_proxy = weakref.proxy
109 except __builtin__.Exception:
110 weakref_proxy =
lambda x: x
113 class IMP_ATOM_SwigPyIterator(object):
114 """Proxy of C++ swig::IMP_ATOM_SwigPyIterator class."""
116 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
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
125 """value(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
126 return _IMP_atom.IMP_ATOM_SwigPyIterator_value(self)
131 incr(IMP_ATOM_SwigPyIterator self, size_t n=1) -> IMP_ATOM_SwigPyIterator
132 incr(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator
134 return _IMP_atom.IMP_ATOM_SwigPyIterator_incr(self, n)
139 decr(IMP_ATOM_SwigPyIterator self, size_t n=1) -> IMP_ATOM_SwigPyIterator
140 decr(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator
142 return _IMP_atom.IMP_ATOM_SwigPyIterator_decr(self, n)
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)
151 """equal(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
152 return _IMP_atom.IMP_ATOM_SwigPyIterator_equal(self, x)
156 """copy(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator"""
157 return _IMP_atom.IMP_ATOM_SwigPyIterator_copy(self)
161 """next(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
162 return _IMP_atom.IMP_ATOM_SwigPyIterator_next(self)
166 """__next__(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
167 return _IMP_atom.IMP_ATOM_SwigPyIterator___next__(self)
171 """previous(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
172 return _IMP_atom.IMP_ATOM_SwigPyIterator_previous(self)
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)
181 """__eq__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
182 return _IMP_atom.IMP_ATOM_SwigPyIterator___eq__(self, x)
186 """__ne__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
187 return _IMP_atom.IMP_ATOM_SwigPyIterator___ne__(self, x)
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)
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)
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)
205 def __sub__(self, *args):
207 __sub__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator
208 __sub__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> ptrdiff_t
210 return _IMP_atom.IMP_ATOM_SwigPyIterator___sub__(self, *args)
214 IMP_ATOM_SwigPyIterator_swigregister = _IMP_atom.IMP_ATOM_SwigPyIterator_swigregister
215 IMP_ATOM_SwigPyIterator_swigregister(IMP_ATOM_SwigPyIterator)
223 IMP_DEBUG = _IMP_atom.IMP_DEBUG
224 IMP_RELEASE = _IMP_atom.IMP_RELEASE
225 IMP_SILENT = _IMP_atom.IMP_SILENT
226 IMP_PROGRESS = _IMP_atom.IMP_PROGRESS
227 IMP_TERSE = _IMP_atom.IMP_TERSE
228 IMP_VERBOSE = _IMP_atom.IMP_VERBOSE
229 IMP_MEMORY = _IMP_atom.IMP_MEMORY
230 IMP_NONE = _IMP_atom.IMP_NONE
231 IMP_USAGE = _IMP_atom.IMP_USAGE
232 IMP_INTERNAL = _IMP_atom.IMP_INTERNAL
233 IMP_KERNEL_HAS_LOG4CXX = _IMP_atom.IMP_KERNEL_HAS_LOG4CXX
234 IMP_COMPILER_HAS_AUTO = _IMP_atom.IMP_COMPILER_HAS_AUTO
235 IMP_COMPILER_HAS_DEBUG_VECTOR = _IMP_atom.IMP_COMPILER_HAS_DEBUG_VECTOR
236 IMP_COMPILER_HAS_UNIQUE_PTR = _IMP_atom.IMP_COMPILER_HAS_UNIQUE_PTR
237 IMP_KERNEL_HAS_BOOST_RANDOM = _IMP_atom.IMP_KERNEL_HAS_BOOST_RANDOM
238 IMP_KERNEL_HAS_NUMPY = _IMP_atom.IMP_KERNEL_HAS_NUMPY
239 IMP_KERNEL_HAS_GPERFTOOLS = _IMP_atom.IMP_KERNEL_HAS_GPERFTOOLS
240 IMP_KERNEL_HAS_TCMALLOC_HEAPCHECKER = _IMP_atom.IMP_KERNEL_HAS_TCMALLOC_HEAPCHECKER
241 IMP_KERNEL_HAS_TCMALLOC_HEAPPROFILER = _IMP_atom.IMP_KERNEL_HAS_TCMALLOC_HEAPPROFILER
242 IMPKERNEL_SHOW_WARNINGS = _IMP_atom.IMPKERNEL_SHOW_WARNINGS
245 class _DirectorObjects(object):
246 """@internal Simple class to keep references to director objects
247 to prevent premature deletion."""
250 def register(self, obj):
251 """Take a reference to a director object; will only work for
252 refcounted C++ classes"""
253 if hasattr(obj,
'get_ref_count'):
254 self._objects.append(obj)
256 """Only drop our reference and allow cleanup by Python if no other
257 Python references exist (we hold 3 references: one in self._objects,
258 one in x, and one in the argument list for getrefcount) *and* no
259 other C++ references exist (the Python object always holds one)"""
260 objs = [x
for x
in self._objects
if sys.getrefcount(x) > 3 \
261 or x.get_ref_count() > 1]
265 def get_object_count(self):
266 """Get number of director objects (useful for testing only)"""
267 return len(self._objects)
268 _director_objects = _DirectorObjects()
270 class _ostream(object):
271 """Proxy of C++ std::ostream class."""
273 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
275 def __init__(self, *args, **kwargs):
276 raise AttributeError(
"No constructor defined")
277 __repr__ = _swig_repr
279 def write(self, osa_buf):
280 """write(_ostream self, char const * osa_buf)"""
281 return _IMP_atom._ostream_write(self, osa_buf)
283 _ostream_swigregister = _IMP_atom._ostream_swigregister
284 _ostream_swigregister(_ostream)
286 IMP_COMPILER_HAS_OVERRIDE = _IMP_atom.IMP_COMPILER_HAS_OVERRIDE
287 IMP_COMPILER_HAS_FINAL = _IMP_atom.IMP_COMPILER_HAS_FINAL
288 IMP_HAS_NOEXCEPT = _IMP_atom.IMP_HAS_NOEXCEPT
289 IMP_C_OPEN_BINARY = _IMP_atom.IMP_C_OPEN_BINARY
291 IMP_CGAL_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CGAL_HAS_BOOST_FILESYSTEM
292 IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS
293 IMP_CGAL_HAS_BOOST_RANDOM = _IMP_atom.IMP_CGAL_HAS_BOOST_RANDOM
294 IMP_CGAL_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CGAL_HAS_BOOST_SYSTEM
295 IMP_CGAL_HAS_NUMPY = _IMP_atom.IMP_CGAL_HAS_NUMPY
296 IMPCGAL_SHOW_WARNINGS = _IMP_atom.IMPCGAL_SHOW_WARNINGS
298 IMP_ALGEBRA_HAS_IMP_CGAL = _IMP_atom.IMP_ALGEBRA_HAS_IMP_CGAL
299 IMP_ALGEBRA_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_FILESYSTEM
300 IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS
301 IMP_ALGEBRA_HAS_BOOST_RANDOM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_RANDOM
302 IMP_ALGEBRA_HAS_BOOST_SYSTEM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_SYSTEM
303 IMP_ALGEBRA_HAS_CGAL = _IMP_atom.IMP_ALGEBRA_HAS_CGAL
304 IMP_ALGEBRA_HAS_NUMPY = _IMP_atom.IMP_ALGEBRA_HAS_NUMPY
305 IMP_ALGEBRA_HAS_ANN = _IMP_atom.IMP_ALGEBRA_HAS_ANN
306 IMPALGEBRA_SHOW_WARNINGS = _IMP_atom.IMPALGEBRA_SHOW_WARNINGS
308 IMP_DISPLAY_HAS_IMP_CGAL = _IMP_atom.IMP_DISPLAY_HAS_IMP_CGAL
309 IMP_DISPLAY_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_FILESYSTEM
310 IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS
311 IMP_DISPLAY_HAS_BOOST_RANDOM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_RANDOM
312 IMP_DISPLAY_HAS_BOOST_SYSTEM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_SYSTEM
313 IMP_DISPLAY_HAS_CGAL = _IMP_atom.IMP_DISPLAY_HAS_CGAL
314 IMP_DISPLAY_HAS_NUMPY = _IMP_atom.IMP_DISPLAY_HAS_NUMPY
315 IMPDISPLAY_SHOW_WARNINGS = _IMP_atom.IMPDISPLAY_SHOW_WARNINGS
317 IMP_SCORE_FUNCTOR_HAS_IMP_CGAL = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_IMP_CGAL
318 IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM
319 IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS
320 IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM
321 IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM
322 IMP_SCORE_FUNCTOR_HAS_CGAL = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_CGAL
323 IMP_SCORE_FUNCTOR_HAS_HDF5 = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_HDF5
324 IMP_SCORE_FUNCTOR_HAS_NUMPY = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_NUMPY
325 IMPSCOREFUNCTOR_SHOW_WARNINGS = _IMP_atom.IMPSCOREFUNCTOR_SHOW_WARNINGS
327 IMP_CORE_HAS_IMP_CGAL = _IMP_atom.IMP_CORE_HAS_IMP_CGAL
328 IMP_CORE_HAS_IMP_KERNEL = _IMP_atom.IMP_CORE_HAS_IMP_KERNEL
329 IMP_CORE_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CORE_HAS_BOOST_FILESYSTEM
330 IMP_CORE_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CORE_HAS_BOOST_PROGRAMOPTIONS
331 IMP_CORE_HAS_BOOST_RANDOM = _IMP_atom.IMP_CORE_HAS_BOOST_RANDOM
332 IMP_CORE_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CORE_HAS_BOOST_SYSTEM
333 IMP_CORE_HAS_CGAL = _IMP_atom.IMP_CORE_HAS_CGAL
334 IMP_CORE_HAS_HDF5 = _IMP_atom.IMP_CORE_HAS_HDF5
335 IMP_CORE_HAS_NUMPY = _IMP_atom.IMP_CORE_HAS_NUMPY
336 IMPCORE_SHOW_WARNINGS = _IMP_atom.IMPCORE_SHOW_WARNINGS
338 IMP_CONTAINER_HAS_IMP_ALGEBRA = _IMP_atom.IMP_CONTAINER_HAS_IMP_ALGEBRA
339 IMP_CONTAINER_HAS_IMP_CGAL = _IMP_atom.IMP_CONTAINER_HAS_IMP_CGAL
340 IMP_CONTAINER_HAS_IMP_DISPLAY = _IMP_atom.IMP_CONTAINER_HAS_IMP_DISPLAY
341 IMP_CONTAINER_HAS_IMP_KERNEL = _IMP_atom.IMP_CONTAINER_HAS_IMP_KERNEL
342 IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR = _IMP_atom.IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR
343 IMP_CONTAINER_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_FILESYSTEM
344 IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS
345 IMP_CONTAINER_HAS_BOOST_RANDOM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_RANDOM
346 IMP_CONTAINER_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_SYSTEM
347 IMP_CONTAINER_HAS_CGAL = _IMP_atom.IMP_CONTAINER_HAS_CGAL
348 IMP_CONTAINER_HAS_HDF5 = _IMP_atom.IMP_CONTAINER_HAS_HDF5
349 IMP_CONTAINER_HAS_NUMPY = _IMP_atom.IMP_CONTAINER_HAS_NUMPY
350 IMP_CONTAINER_HAS_PYTHON_IHM = _IMP_atom.IMP_CONTAINER_HAS_PYTHON_IHM
351 IMP_CONTAINER_HAS_GOOGLE_DENSE_HASH_MAP = _IMP_atom.IMP_CONTAINER_HAS_GOOGLE_DENSE_HASH_MAP
352 IMP_CONTAINER_HAS_ROBIN_MAP = _IMP_atom.IMP_CONTAINER_HAS_ROBIN_MAP
353 IMPCONTAINER_SHOW_WARNINGS = _IMP_atom.IMPCONTAINER_SHOW_WARNINGS
355 IMP_ATOM_HAS_IMP_CGAL = _IMP_atom.IMP_ATOM_HAS_IMP_CGAL
356 IMP_ATOM_HAS_IMP_KERNEL = _IMP_atom.IMP_ATOM_HAS_IMP_KERNEL
357 IMP_ATOM_HAS_IMP_SCORE_FUNCTOR = _IMP_atom.IMP_ATOM_HAS_IMP_SCORE_FUNCTOR
358 IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS
359 IMP_ATOM_HAS_BOOST_RANDOM = _IMP_atom.IMP_ATOM_HAS_BOOST_RANDOM
360 IMP_ATOM_HAS_BOOST_REGEX = _IMP_atom.IMP_ATOM_HAS_BOOST_REGEX
361 IMP_ATOM_HAS_BOOST_SYSTEM = _IMP_atom.IMP_ATOM_HAS_BOOST_SYSTEM
362 IMP_ATOM_HAS_CGAL = _IMP_atom.IMP_ATOM_HAS_CGAL
363 IMP_ATOM_HAS_HDF5 = _IMP_atom.IMP_ATOM_HAS_HDF5
364 IMP_ATOM_HAS_NUMPY = _IMP_atom.IMP_ATOM_HAS_NUMPY
365 IMP_ATOM_HAS_PYTHON_IHM = _IMP_atom.IMP_ATOM_HAS_PYTHON_IHM
366 IMPATOM_SHOW_WARNINGS = _IMP_atom.IMPATOM_SHOW_WARNINGS
367 IMP_ATOM_TYPE_INDEX = _IMP_atom.IMP_ATOM_TYPE_INDEX
368 IMP_RESIDUE_TYPE_INDEX = _IMP_atom.IMP_RESIDUE_TYPE_INDEX
369 IMP_HIERARCHY_TYPE_INDEX = _IMP_atom.IMP_HIERARCHY_TYPE_INDEX
370 IMP_CHAIN_TYPE_INDEX = _IMP_atom.IMP_CHAIN_TYPE_INDEX
372 """Proxy of C++ IMP::internal::BoostDigraph<(IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex)> class."""
374 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
375 __repr__ = _swig_repr
378 """__init__(IMP::internal::BoostDigraph<(IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex)> self) -> HierarchyTree"""
379 this = _IMP_atom.new_HierarchyTree()
381 self.this.append(this)
382 except __builtin__.Exception:
386 """get_graph(HierarchyTree self) -> IMP::atom::HierarchyTree const &"""
387 return _IMP_atom.HierarchyTree_get_graph(self)
391 """get_vertices(HierarchyTree self) -> IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptors"""
392 return _IMP_atom.HierarchyTree_get_vertices(self)
395 def get_vertex_name(self, i):
396 """get_vertex_name(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor i) -> Hierarchy"""
397 return _IMP_atom.HierarchyTree_get_vertex_name(self, i)
400 def get_in_neighbors(self, v):
401 """get_in_neighbors(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v) -> IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptors"""
402 return _IMP_atom.HierarchyTree_get_in_neighbors(self, v)
405 def get_out_neighbors(self, v):
406 """get_out_neighbors(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v) -> IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptors"""
407 return _IMP_atom.HierarchyTree_get_out_neighbors(self, v)
412 show_graphviz(HierarchyTree self, _ostream out)
413 show_graphviz(HierarchyTree self)
415 return _IMP_atom.HierarchyTree_show_graphviz(self, *args)
418 def get_graphviz_string(self):
419 """get_graphviz_string(HierarchyTree self) -> std::string"""
420 return _IMP_atom.HierarchyTree_get_graphviz_string(self)
423 def add_edge(self, v0, v1):
424 """add_edge(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v0, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v1)"""
425 return _IMP_atom.HierarchyTree_add_edge(self, v0, v1)
428 def add_vertex(self, l):
429 """add_vertex(HierarchyTree self, Hierarchy l) -> IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor"""
430 return _IMP_atom.HierarchyTree_add_vertex(self, l)
433 def remove_vertex(self, l):
434 """remove_vertex(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor l)"""
435 return _IMP_atom.HierarchyTree_remove_vertex(self, l)
437 __swig_destroy__ = _IMP_atom.delete_HierarchyTree
438 __del__ =
lambda self:
None
439 HierarchyTree_swigregister = _IMP_atom.HierarchyTree_swigregister
440 HierarchyTree_swigregister(HierarchyTree)
443 _value_types.append(
"HierarchyTree")
446 _object_types.append(
"PDBSelector")
449 def _object_cast_to_PDBSelector(o):
450 """_object_cast_to_PDBSelector(Object o) -> PDBSelector"""
451 return _IMP_atom._object_cast_to_PDBSelector(o)
454 return [Angle(x)
for x
in l]
455 _plural_types.append(
"Angles")
458 _value_types.append(
"Angle")
462 return [Atom(x)
for x
in l]
463 _plural_types.append(
"Atoms")
466 _value_types.append(
"Atom")
470 return [Bond(x)
for x
in l]
471 _plural_types.append(
"Bonds")
474 _value_types.append(
"Bond")
478 return [Bonded(x)
for x
in l]
479 _plural_types.append(
"Bondeds")
482 _value_types.append(
"Bonded")
485 def CHARMMAtomList(l=[]):
486 return [CHARMMAtom(x)
for x
in l]
487 _plural_types.append(
"CHARMMAtomList")
490 _value_types.append(
"CHARMMAtom")
494 return [Chain(x)
for x
in l]
495 _plural_types.append(
"Chains")
498 _value_types.append(
"Chain")
501 def CenterOfMasses(l=[]):
502 return [CenterOfMass(x)
for x
in l]
503 _plural_types.append(
"CenterOfMasses")
506 _value_types.append(
"CenterOfMass")
510 return [Charged(x)
for x
in l]
511 _plural_types.append(
"Chargeds")
514 _value_types.append(
"Charged")
517 def Diffusions(l=[]):
518 return [Diffusion(x)
for x
in l]
519 _plural_types.append(
"Diffusions")
522 _value_types.append(
"Diffusion")
525 def RigidBodyDiffusions(l=[]):
526 return [RigidBodyDiffusion(x)
for x
in l]
527 _plural_types.append(
"RigidBodyDiffusions")
530 _value_types.append(
"RigidBodyDiffusion")
533 def TAMDParticles(l=[]):
534 return [TAMDParticle(x)
for x
in l]
535 _plural_types.append(
"TAMDParticles")
538 _value_types.append(
"TAMDParticle")
541 def TAMDCentroids(l=[]):
542 return [TAMDCentroid(x)
for x
in l]
543 _plural_types.append(
"TAMDCentroids")
546 _value_types.append(
"TAMDCentroid")
550 return [Dihedral(x)
for x
in l]
551 _plural_types.append(
"Dihedrals")
554 _value_types.append(
"Dihedral")
558 return [Domain(x)
for x
in l]
559 _plural_types.append(
"Domains")
562 _value_types.append(
"Domain")
566 return [Fragment(x)
for x
in l]
567 _plural_types.append(
"Fragments")
570 _value_types.append(
"Fragment")
573 def Hierarchies(l=[]):
574 return [Hierarchy(x)
for x
in l]
575 _plural_types.append(
"Hierarchies")
578 _value_types.append(
"Hierarchy")
581 def LennardJonesList(l=[]):
582 return [LennardJones(x)
for x
in l]
583 _plural_types.append(
"LennardJonesList")
586 _value_types.append(
"LennardJones")
590 return [Mass(x)
for x
in l]
591 _plural_types.append(
"Masses")
594 _value_types.append(
"Mass")
597 def LinearVelocities(l=[]):
598 return [LinearVelocity(x)
for x
in l]
599 _plural_types.append(
"LinearVelocities")
602 _value_types.append(
"LinearVelocity")
605 def AngularVelocities(l=[]):
606 return [AngularVelocity(x)
for x
in l]
607 _plural_types.append(
"AngularVelocities")
610 _value_types.append(
"AngularVelocity")
614 return [Molecule(x)
for x
in l]
615 _plural_types.append(
"Molecules")
618 _value_types.append(
"Molecule")
622 return [Residue(x)
for x
in l]
623 _plural_types.append(
"Residues")
626 _value_types.append(
"Residue")
629 def Representations(l=[]):
630 return [Representation(x)
for x
in l]
631 _plural_types.append(
"Representations")
634 _value_types.append(
"Representation")
638 return [State(x)
for x
in l]
639 _plural_types.append(
"States")
642 _value_types.append(
"State")
646 return [Copy(x)
for x
in l]
647 _plural_types.append(
"Copies")
650 _value_types.append(
"Copy")
653 def SecondaryStructureResidues(l=[]):
654 return [SecondaryStructureResidue(x)
for x
in l]
655 _plural_types.append(
"SecondaryStructureResidues")
658 _value_types.append(
"SecondaryStructureResidue")
661 def StructureSources(l=[]):
662 return [StructureSource(x)
for x
in l]
663 _plural_types.append(
"StructureSources")
666 _value_types.append(
"StructureSource")
669 _object_types.append(
"Simulator")
672 def _object_cast_to_Simulator(o):
673 """_object_cast_to_Simulator(Object o) -> Simulator"""
674 return _IMP_atom._object_cast_to_Simulator(o)
676 _object_types.append(
"ATOMPDBSelector")
679 def _object_cast_to_ATOMPDBSelector(o):
680 """_object_cast_to_ATOMPDBSelector(Object o) -> ATOMPDBSelector"""
681 return _IMP_atom._object_cast_to_ATOMPDBSelector(o)
683 _object_types.append(
"AllMol2Selector")
686 def _object_cast_to_AllMol2Selector(o):
687 """_object_cast_to_AllMol2Selector(Object o) -> AllMol2Selector"""
688 return _IMP_atom._object_cast_to_AllMol2Selector(o)
690 _object_types.append(
"AllPDBSelector")
693 def _object_cast_to_AllPDBSelector(o):
694 """_object_cast_to_AllPDBSelector(Object o) -> AllPDBSelector"""
695 return _IMP_atom._object_cast_to_AllPDBSelector(o)
697 _object_types.append(
"AndPDBSelector")
700 def _object_cast_to_AndPDBSelector(o):
701 """_object_cast_to_AndPDBSelector(Object o) -> AndPDBSelector"""
702 return _IMP_atom._object_cast_to_AndPDBSelector(o)
704 _object_types.append(
"XorPDBSelector")
707 def _object_cast_to_XorPDBSelector(o):
708 """_object_cast_to_XorPDBSelector(Object o) -> XorPDBSelector"""
709 return _IMP_atom._object_cast_to_XorPDBSelector(o)
711 _object_types.append(
"ResidueTypePDBSelector")
714 def _object_cast_to_ResidueTypePDBSelector(o):
715 """_object_cast_to_ResidueTypePDBSelector(Object o) -> ResidueTypePDBSelector"""
716 return _IMP_atom._object_cast_to_ResidueTypePDBSelector(o)
718 _object_types.append(
"AtomTypePDBSelector")
721 def _object_cast_to_AtomTypePDBSelector(o):
722 """_object_cast_to_AtomTypePDBSelector(Object o) -> AtomTypePDBSelector"""
723 return _IMP_atom._object_cast_to_AtomTypePDBSelector(o)
725 _object_types.append(
"AngleSingletonScore")
728 def _object_cast_to_AngleSingletonScore(o):
729 """_object_cast_to_AngleSingletonScore(Object o) -> AngleSingletonScore"""
730 return _IMP_atom._object_cast_to_AngleSingletonScore(o)
732 _object_types.append(
"BondEndpointsRefiner")
735 def _object_cast_to_BondEndpointsRefiner(o):
736 """_object_cast_to_BondEndpointsRefiner(Object o) -> BondEndpointsRefiner"""
737 return _IMP_atom._object_cast_to_BondEndpointsRefiner(o)
739 _object_types.append(
"BondPairContainer")
742 def _object_cast_to_BondPairContainer(o):
743 """_object_cast_to_BondPairContainer(Object o) -> BondPairContainer"""
744 return _IMP_atom._object_cast_to_BondPairContainer(o)
746 _object_types.append(
"BondSingletonScore")
749 def _object_cast_to_BondSingletonScore(o):
750 """_object_cast_to_BondSingletonScore(Object o) -> BondSingletonScore"""
751 return _IMP_atom._object_cast_to_BondSingletonScore(o)
753 _object_types.append(
"BondedPairFilter")
756 def _object_cast_to_BondedPairFilter(o):
757 """_object_cast_to_BondedPairFilter(Object o) -> BondedPairFilter"""
758 return _IMP_atom._object_cast_to_BondedPairFilter(o)
760 _object_types.append(
"BrownianDynamics")
763 def _object_cast_to_BrownianDynamics(o):
764 """_object_cast_to_BrownianDynamics(Object o) -> BrownianDynamics"""
765 return _IMP_atom._object_cast_to_BrownianDynamics(o)
767 _object_types.append(
"BrownianDynamicsTAMD")
770 def _object_cast_to_BrownianDynamicsTAMD(o):
771 """_object_cast_to_BrownianDynamicsTAMD(Object o) -> BrownianDynamicsTAMD"""
772 return _IMP_atom._object_cast_to_BrownianDynamicsTAMD(o)
774 _object_types.append(
"CAlphaPDBSelector")
777 def _object_cast_to_CAlphaPDBSelector(o):
778 """_object_cast_to_CAlphaPDBSelector(Object o) -> CAlphaPDBSelector"""
779 return _IMP_atom._object_cast_to_CAlphaPDBSelector(o)
781 _object_types.append(
"CBetaPDBSelector")
784 def _object_cast_to_CBetaPDBSelector(o):
785 """_object_cast_to_CBetaPDBSelector(Object o) -> CBetaPDBSelector"""
786 return _IMP_atom._object_cast_to_CBetaPDBSelector(o)
788 _object_types.append(
"BackbonePDBSelector")
791 def _object_cast_to_BackbonePDBSelector(o):
792 """_object_cast_to_BackbonePDBSelector(Object o) -> BackbonePDBSelector"""
793 return _IMP_atom._object_cast_to_BackbonePDBSelector(o)
795 _object_types.append(
"CHARMMParameters")
798 def _object_cast_to_CHARMMParameters(o):
799 """_object_cast_to_CHARMMParameters(Object o) -> CHARMMParameters"""
800 return _IMP_atom._object_cast_to_CHARMMParameters(o)
802 _object_types.append(
"CHARMMResidueTopology")
805 def _object_cast_to_CHARMMResidueTopology(o):
806 """_object_cast_to_CHARMMResidueTopology(Object o) -> CHARMMResidueTopology"""
807 return _IMP_atom._object_cast_to_CHARMMResidueTopology(o)
809 _object_types.append(
"CHARMMSegmentTopology")
812 def _object_cast_to_CHARMMSegmentTopology(o):
813 """_object_cast_to_CHARMMSegmentTopology(Object o) -> CHARMMSegmentTopology"""
814 return _IMP_atom._object_cast_to_CHARMMSegmentTopology(o)
816 _object_types.append(
"CHARMMStereochemistryRestraint")
819 def _object_cast_to_CHARMMStereochemistryRestraint(o):
820 """_object_cast_to_CHARMMStereochemistryRestraint(Object o) -> CHARMMStereochemistryRestraint"""
821 return _IMP_atom._object_cast_to_CHARMMStereochemistryRestraint(o)
823 _object_types.append(
"CHARMMTopology")
826 def _object_cast_to_CHARMMTopology(o):
827 """_object_cast_to_CHARMMTopology(Object o) -> CHARMMTopology"""
828 return _IMP_atom._object_cast_to_CHARMMTopology(o)
830 _object_types.append(
"CPDBSelector")
833 def _object_cast_to_CPDBSelector(o):
834 """_object_cast_to_CPDBSelector(Object o) -> CPDBSelector"""
835 return _IMP_atom._object_cast_to_CPDBSelector(o)
837 _object_types.append(
"ChainPDBSelector")
840 def _object_cast_to_ChainPDBSelector(o):
841 """_object_cast_to_ChainPDBSelector(Object o) -> ChainPDBSelector"""
842 return _IMP_atom._object_cast_to_ChainPDBSelector(o)
844 _object_types.append(
"CoulombPairScore")
847 def _object_cast_to_CoulombPairScore(o):
848 """_object_cast_to_CoulombPairScore(Object o) -> CoulombPairScore"""
849 return _IMP_atom._object_cast_to_CoulombPairScore(o)
851 _object_types.append(
"CoverBond")
854 def _object_cast_to_CoverBond(o):
855 """_object_cast_to_CoverBond(Object o) -> CoverBond"""
856 return _IMP_atom._object_cast_to_CoverBond(o)
858 _object_types.append(
"DihedralSingletonScore")
861 def _object_cast_to_DihedralSingletonScore(o):
862 """_object_cast_to_DihedralSingletonScore(Object o) -> DihedralSingletonScore"""
863 return _IMP_atom._object_cast_to_DihedralSingletonScore(o)
865 _object_types.append(
"DopePairScore")
868 def _object_cast_to_DopePairScore(o):
869 """_object_cast_to_DopePairScore(Object o) -> DopePairScore"""
870 return _IMP_atom._object_cast_to_DopePairScore(o)
872 _object_types.append(
"OrientedSoapPairScore")
875 def _object_cast_to_OrientedSoapPairScore(o):
876 """_object_cast_to_OrientedSoapPairScore(Object o) -> OrientedSoapPairScore"""
877 return _IMP_atom._object_cast_to_OrientedSoapPairScore(o)
879 _object_types.append(
"EzRestraint")
882 def _object_cast_to_EzRestraint(o):
883 """_object_cast_to_EzRestraint(Object o) -> EzRestraint"""
884 return _IMP_atom._object_cast_to_EzRestraint(o)
886 _object_types.append(
"ForceFieldParameters")
889 def _object_cast_to_ForceFieldParameters(o):
890 """_object_cast_to_ForceFieldParameters(Object o) -> ForceFieldParameters"""
891 return _IMP_atom._object_cast_to_ForceFieldParameters(o)
893 _object_types.append(
"ForceSwitch")
896 def _object_cast_to_ForceSwitch(o):
897 """_object_cast_to_ForceSwitch(Object o) -> ForceSwitch"""
898 return _IMP_atom._object_cast_to_ForceSwitch(o)
900 _object_types.append(
"HydrogenPDBSelector")
903 def _object_cast_to_HydrogenPDBSelector(o):
904 """_object_cast_to_HydrogenPDBSelector(Object o) -> HydrogenPDBSelector"""
905 return _IMP_atom._object_cast_to_HydrogenPDBSelector(o)
907 _object_types.append(
"ImproperSingletonScore")
910 def _object_cast_to_ImproperSingletonScore(o):
911 """_object_cast_to_ImproperSingletonScore(Object o) -> ImproperSingletonScore"""
912 return _IMP_atom._object_cast_to_ImproperSingletonScore(o)
914 _object_types.append(
"LennardJonesPairScore")
917 def _object_cast_to_LennardJonesPairScore(o):
918 """_object_cast_to_LennardJonesPairScore(Object o) -> LennardJonesPairScore"""
919 return _IMP_atom._object_cast_to_LennardJonesPairScore(o)
921 _object_types.append(
"Mol2Selector")
924 def _object_cast_to_Mol2Selector(o):
925 """_object_cast_to_Mol2Selector(Object o) -> Mol2Selector"""
926 return _IMP_atom._object_cast_to_Mol2Selector(o)
928 _object_types.append(
"MolecularDynamics")
931 def _object_cast_to_MolecularDynamics(o):
932 """_object_cast_to_MolecularDynamics(Object o) -> MolecularDynamics"""
933 return _IMP_atom._object_cast_to_MolecularDynamics(o)
935 _object_types.append(
"NPDBSelector")
938 def _object_cast_to_NPDBSelector(o):
939 """_object_cast_to_NPDBSelector(Object o) -> NPDBSelector"""
940 return _IMP_atom._object_cast_to_NPDBSelector(o)
942 _object_types.append(
"NonAlternativePDBSelector")
945 def _object_cast_to_NonAlternativePDBSelector(o):
946 """_object_cast_to_NonAlternativePDBSelector(Object o) -> NonAlternativePDBSelector"""
947 return _IMP_atom._object_cast_to_NonAlternativePDBSelector(o)
949 _object_types.append(
"NonHydrogenMol2Selector")
952 def _object_cast_to_NonHydrogenMol2Selector(o):
953 """_object_cast_to_NonHydrogenMol2Selector(Object o) -> NonHydrogenMol2Selector"""
954 return _IMP_atom._object_cast_to_NonHydrogenMol2Selector(o)
956 _object_types.append(
"NonHydrogenPDBSelector")
959 def _object_cast_to_NonHydrogenPDBSelector(o):
960 """_object_cast_to_NonHydrogenPDBSelector(Object o) -> NonHydrogenPDBSelector"""
961 return _IMP_atom._object_cast_to_NonHydrogenPDBSelector(o)
963 _object_types.append(
"NonWaterNonHydrogenPDBSelector")
966 def _object_cast_to_NonWaterNonHydrogenPDBSelector(o):
967 """_object_cast_to_NonWaterNonHydrogenPDBSelector(Object o) -> NonWaterNonHydrogenPDBSelector"""
968 return _IMP_atom._object_cast_to_NonWaterNonHydrogenPDBSelector(o)
970 _object_types.append(
"NonWaterPDBSelector")
973 def _object_cast_to_NonWaterPDBSelector(o):
974 """_object_cast_to_NonWaterPDBSelector(Object o) -> NonWaterPDBSelector"""
975 return _IMP_atom._object_cast_to_NonWaterPDBSelector(o)
977 _object_types.append(
"NotPDBSelector")
980 def _object_cast_to_NotPDBSelector(o):
981 """_object_cast_to_NotPDBSelector(Object o) -> NotPDBSelector"""
982 return _IMP_atom._object_cast_to_NotPDBSelector(o)
984 _object_types.append(
"OrPDBSelector")
987 def _object_cast_to_OrPDBSelector(o):
988 """_object_cast_to_OrPDBSelector(Object o) -> OrPDBSelector"""
989 return _IMP_atom._object_cast_to_OrPDBSelector(o)
991 _object_types.append(
"PPDBSelector")
994 def _object_cast_to_PPDBSelector(o):
995 """_object_cast_to_PPDBSelector(Object o) -> PPDBSelector"""
996 return _IMP_atom._object_cast_to_PPDBSelector(o)
998 _object_types.append(
"ProteinLigandAtomPairScore")
1001 def _object_cast_to_ProteinLigandAtomPairScore(o):
1002 """_object_cast_to_ProteinLigandAtomPairScore(Object o) -> ProteinLigandAtomPairScore"""
1003 return _IMP_atom._object_cast_to_ProteinLigandAtomPairScore(o)
1005 _object_types.append(
"ProteinLigandRestraint")
1008 def _object_cast_to_ProteinLigandRestraint(o):
1009 """_object_cast_to_ProteinLigandRestraint(Object o) -> ProteinLigandRestraint"""
1010 return _IMP_atom._object_cast_to_ProteinLigandRestraint(o)
1012 _object_types.append(
"SameResiduePairFilter")
1015 def _object_cast_to_SameResiduePairFilter(o):
1016 """_object_cast_to_SameResiduePairFilter(Object o) -> SameResiduePairFilter"""
1017 return _IMP_atom._object_cast_to_SameResiduePairFilter(o)
1019 _object_types.append(
"SoapPairFilter")
1022 def _object_cast_to_SoapPairFilter(o):
1023 """_object_cast_to_SoapPairFilter(Object o) -> SoapPairFilter"""
1024 return _IMP_atom._object_cast_to_SoapPairFilter(o)
1026 _object_types.append(
"SmoothingFunction")
1029 def _object_cast_to_SmoothingFunction(o):
1030 """_object_cast_to_SmoothingFunction(Object o) -> SmoothingFunction"""
1031 return _IMP_atom._object_cast_to_SmoothingFunction(o)
1033 _object_types.append(
"StereochemistryPairFilter")
1036 def _object_cast_to_StereochemistryPairFilter(o):
1037 """_object_cast_to_StereochemistryPairFilter(Object o) -> StereochemistryPairFilter"""
1038 return _IMP_atom._object_cast_to_StereochemistryPairFilter(o)
1040 _object_types.append(
"VelocityScalingOptimizerState")
1043 def _object_cast_to_VelocityScalingOptimizerState(o):
1044 """_object_cast_to_VelocityScalingOptimizerState(Object o) -> VelocityScalingOptimizerState"""
1045 return _IMP_atom._object_cast_to_VelocityScalingOptimizerState(o)
1047 _object_types.append(
"WaterPDBSelector")
1050 def _object_cast_to_WaterPDBSelector(o):
1051 """_object_cast_to_WaterPDBSelector(Object o) -> WaterPDBSelector"""
1052 return _IMP_atom._object_cast_to_WaterPDBSelector(o)
1054 _object_types.append(
"WritePDBOptimizerState")
1057 def _object_cast_to_WritePDBOptimizerState(o):
1058 """_object_cast_to_WritePDBOptimizerState(Object o) -> WritePDBOptimizerState"""
1059 return _IMP_atom._object_cast_to_WritePDBOptimizerState(o)
1062 _plural_types.append(
"AtomTypes")
1063 _value_types.append(
"AtomType")
1066 CHARMMAtomTopologies=list
1067 _plural_types.append(
"CHARMMAtomTopologies")
1068 _value_types.append(
"CHARMMAtomTopology")
1071 CHARMMBondEndpoints=list
1072 _plural_types.append(
"CHARMMBondEndpoints")
1073 _value_types.append(
"CHARMMBondEndpoint")
1076 CHARMMBondParametersList=list
1077 _plural_types.append(
"CHARMMBondParametersList")
1078 _value_types.append(
"CHARMMBondParameters")
1081 CHARMMDihedralParametersList=list
1082 _plural_types.append(
"CHARMMDihedralParametersList")
1083 _value_types.append(
"CHARMMDihedralParameters")
1086 _object_types.append(
"CHARMMIdealResidueTopology")
1089 def _object_cast_to_CHARMMIdealResidueTopology(o):
1090 """_object_cast_to_CHARMMIdealResidueTopology(Object o) -> CHARMMIdealResidueTopology"""
1091 return _IMP_atom._object_cast_to_CHARMMIdealResidueTopology(o)
1093 CHARMMInternalCoordinates=list
1094 _plural_types.append(
"CHARMMInternalCoordinates")
1095 _value_types.append(
"CHARMMInternalCoordinate")
1098 _object_types.append(
"CHARMMPatch")
1101 def _object_cast_to_CHARMMPatch(o):
1102 """_object_cast_to_CHARMMPatch(Object o) -> CHARMMPatch"""
1103 return _IMP_atom._object_cast_to_CHARMMPatch(o)
1105 _object_types.append(
"CHARMMResidueTopologyBase")
1108 def _object_cast_to_CHARMMResidueTopologyBase(o):
1109 """_object_cast_to_CHARMMResidueTopologyBase(Object o) -> CHARMMResidueTopologyBase"""
1110 return _IMP_atom._object_cast_to_CHARMMResidueTopologyBase(o)
1113 _plural_types.append(
"ResidueTypes")
1114 _value_types.append(
"ResidueType")
1118 _plural_types.append(
"ChainTypes")
1119 _value_types.append(
"ChainType")
1123 _plural_types.append(
"Selections")
1124 _value_types.append(
"Selection")
1127 _object_types.append(
"RemoveRigidMotionOptimizerState")
1130 def _object_cast_to_RemoveRigidMotionOptimizerState(o):
1131 """_object_cast_to_RemoveRigidMotionOptimizerState(Object o) -> RemoveRigidMotionOptimizerState"""
1132 return _IMP_atom._object_cast_to_RemoveRigidMotionOptimizerState(o)
1134 _object_types.append(
"BerendsenThermostatOptimizerState")
1137 def _object_cast_to_BerendsenThermostatOptimizerState(o):
1138 """_object_cast_to_BerendsenThermostatOptimizerState(Object o) -> BerendsenThermostatOptimizerState"""
1139 return _IMP_atom._object_cast_to_BerendsenThermostatOptimizerState(o)
1141 _object_types.append(
"LangevinThermostatOptimizerState")
1144 def _object_cast_to_LangevinThermostatOptimizerState(o):
1145 """_object_cast_to_LangevinThermostatOptimizerState(Object o) -> LangevinThermostatOptimizerState"""
1146 return _IMP_atom._object_cast_to_LangevinThermostatOptimizerState(o)
1148 _object_types.append(
"SelectionGeometry")
1151 def _object_cast_to_SelectionGeometry(o):
1152 """_object_cast_to_SelectionGeometry(Object o) -> SelectionGeometry"""
1153 return _IMP_atom._object_cast_to_SelectionGeometry(o)
1155 _object_types.append(
"HierarchyGeometry")
1158 def _object_cast_to_HierarchyGeometry(o):
1159 """_object_cast_to_HierarchyGeometry(Object o) -> HierarchyGeometry"""
1160 return _IMP_atom._object_cast_to_HierarchyGeometry(o)
1162 _object_types.append(
"HierarchiesGeometry")
1165 def _object_cast_to_HierarchiesGeometry(o):
1166 """_object_cast_to_HierarchiesGeometry(Object o) -> HierarchiesGeometry"""
1167 return _IMP_atom._object_cast_to_HierarchiesGeometry(o)
1169 _object_types.append(
"BondGeometry")
1172 def _object_cast_to_BondGeometry(o):
1173 """_object_cast_to_BondGeometry(Object o) -> BondGeometry"""
1174 return _IMP_atom._object_cast_to_BondGeometry(o)
1176 _object_types.append(
"BondsGeometry")
1179 def _object_cast_to_BondsGeometry(o):
1180 """_object_cast_to_BondsGeometry(Object o) -> BondsGeometry"""
1181 return _IMP_atom._object_cast_to_BondsGeometry(o)
1183 _object_types.append(
"CAAngleRestraint")
1186 def _object_cast_to_CAAngleRestraint(o):
1187 """_object_cast_to_CAAngleRestraint(Object o) -> CAAngleRestraint"""
1188 return _IMP_atom._object_cast_to_CAAngleRestraint(o)
1190 _object_types.append(
"CADihedralRestraint")
1193 def _object_cast_to_CADihedralRestraint(o):
1194 """_object_cast_to_CADihedralRestraint(Object o) -> CADihedralRestraint"""
1195 return _IMP_atom._object_cast_to_CADihedralRestraint(o)
1197 _object_types.append(
"HelixRestraint")
1200 def _object_cast_to_HelixRestraint(o):
1201 """_object_cast_to_HelixRestraint(Object o) -> HelixRestraint"""
1202 return _IMP_atom._object_cast_to_HelixRestraint(o)
1204 CHARMMDihedrals=list
1205 _plural_types.append(
"CHARMMDihedrals")
1206 _value_types.append(
"CHARMMDihedral")
1210 _plural_types.append(
"CHARMMBonds")
1211 _value_types.append(
"CHARMMBond")
1215 _plural_types.append(
"CHARMMAngles")
1216 _value_types.append(
"CHARMMAngle")
1219 """Proxy of C++ IMP::atom::Bond class."""
1221 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
1223 def __init__(self, *args):
1225 __init__(IMP::atom::Bond self) -> Bond
1226 __init__(IMP::atom::Bond self, Model m, ParticleIndex id) -> Bond
1227 __init__(IMP::atom::Bond self, _ParticleAdaptor d) -> Bond
1229 this = _IMP_atom.new_Bond(*args)
1231 self.this.append(this)
1232 except __builtin__.Exception:
1235 def show(self, *args):
1237 show(Bond self, _ostream out)
1240 return _IMP_atom.Bond_show(self, *args)
1243 def get_is_setup(*args):
1245 get_is_setup(_ParticleAdaptor p) -> bool
1246 get_is_setup(Model m, ParticleIndex pi) -> bool
1248 return _IMP_atom.Bond_get_is_setup(*args)
1250 get_is_setup = staticmethod(get_is_setup)
1251 UNKNOWN = _IMP_atom.Bond_UNKNOWN
1252 NONBIOLOGICAL = _IMP_atom.Bond_NONBIOLOGICAL
1253 SINGLE = _IMP_atom.Bond_SINGLE
1254 DOUBLE = _IMP_atom.Bond_DOUBLE
1255 TRIPLE = _IMP_atom.Bond_TRIPLE
1256 HYDROGEN = _IMP_atom.Bond_HYDROGEN
1257 SALT = _IMP_atom.Bond_SALT
1258 PEPTIDE = _IMP_atom.Bond_PEPTIDE
1259 AMIDE = _IMP_atom.Bond_AMIDE
1260 AROMATIC = _IMP_atom.Bond_AROMATIC
1262 def get_bonded(self, i):
1263 """get_bonded(Bond self, unsigned int i) -> Bonded"""
1264 return _IMP_atom.Bond_get_bonded(self, i)
1268 """get_type(Bond self) -> IMP::Int"""
1269 return _IMP_atom.Bond_get_type(self)
1272 def set_type(self, t):
1273 """set_type(Bond self, IMP::Int t)"""
1274 return _IMP_atom.Bond_set_type(self, t)
1278 """get_order(Bond self) -> IMP::Int"""
1279 return _IMP_atom.Bond_get_order(self)
1282 def set_order(self, t):
1283 """set_order(Bond self, IMP::Int t)"""
1284 return _IMP_atom.Bond_set_order(self, t)
1287 def get_length(self):
1288 """get_length(Bond self) -> IMP::Float"""
1289 return _IMP_atom.Bond_get_length(self)
1292 def set_length(self, t):
1293 """set_length(Bond self, IMP::Float t)"""
1294 return _IMP_atom.Bond_set_length(self, t)
1297 def get_stiffness(self):
1298 """get_stiffness(Bond self) -> IMP::Float"""
1299 return _IMP_atom.Bond_get_stiffness(self)
1302 def set_stiffness(self, t):
1303 """set_stiffness(Bond self, IMP::Float t)"""
1304 return _IMP_atom.Bond_set_stiffness(self, t)
1307 def get_length_key():
1308 """get_length_key() -> FloatKey"""
1309 return _IMP_atom.Bond_get_length_key()
1311 get_length_key = staticmethod(get_length_key)
1313 def add_attribute(self, *args):
1315 add_attribute(Bond self, FloatKey k, IMP::Float v, bool opt)
1316 add_attribute(Bond self, FloatKey a0, IMP::Float a1)
1317 add_attribute(Bond self, IntKey a0, IMP::Int a1)
1318 add_attribute(Bond self, StringKey a0, IMP::String a1)
1319 add_attribute(Bond self, ParticleIndexKey a0, Particle a1)
1320 add_attribute(Bond self, ObjectKey a0, Object a1)
1322 return _IMP_atom.Bond_add_attribute(self, *args)
1325 def get_value(self, *args):
1327 get_value(Bond self, FloatKey a0) -> IMP::Float
1328 get_value(Bond self, IntKey a0) -> IMP::Int
1329 get_value(Bond self, StringKey a0) -> IMP::String
1330 get_value(Bond self, ParticleIndexKey a0) -> Particle
1331 get_value(Bond self, ObjectKey a0) -> Object
1333 return _IMP_atom.Bond_get_value(self, *args)
1336 def set_value(self, *args):
1338 set_value(Bond self, FloatKey a0, IMP::Float a1)
1339 set_value(Bond self, IntKey a0, IMP::Int a1)
1340 set_value(Bond self, StringKey a0, IMP::String a1)
1341 set_value(Bond self, ParticleIndexKey a0, Particle a1)
1342 set_value(Bond self, ObjectKey a0, Object a1)
1344 return _IMP_atom.Bond_set_value(self, *args)
1347 def remove_attribute(self, *args):
1349 remove_attribute(Bond self, FloatKey a0)
1350 remove_attribute(Bond self, IntKey a0)
1351 remove_attribute(Bond self, StringKey a0)
1352 remove_attribute(Bond self, ParticleIndexKey a0)
1353 remove_attribute(Bond self, ObjectKey a0)
1355 return _IMP_atom.Bond_remove_attribute(self, *args)
1358 def has_attribute(self, *args):
1360 has_attribute(Bond self, FloatKey a0) -> bool
1361 has_attribute(Bond self, IntKey a0) -> bool
1362 has_attribute(Bond self, StringKey a0) -> bool
1363 has_attribute(Bond self, ParticleIndexKey a0) -> bool
1364 has_attribute(Bond self, ObjectKey a0) -> bool
1366 return _IMP_atom.Bond_has_attribute(self, *args)
1369 def get_derivative(self, a0):
1370 """get_derivative(Bond self, FloatKey a0) -> double"""
1371 return _IMP_atom.Bond_get_derivative(self, a0)
1375 """get_name(Bond self) -> std::string"""
1376 return _IMP_atom.Bond_get_name(self)
1379 def clear_caches(self):
1380 """clear_caches(Bond self)"""
1381 return _IMP_atom.Bond_clear_caches(self)
1384 def set_name(self, a0):
1385 """set_name(Bond self, std::string a0)"""
1386 return _IMP_atom.Bond_set_name(self, a0)
1390 """set_check_level(Bond self, IMP::CheckLevel a0)"""
1391 return _IMP_atom.Bond_set_check_level(self, a0)
1394 def add_to_derivative(self, a0, a1, a2):
1395 """add_to_derivative(Bond self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1396 return _IMP_atom.Bond_add_to_derivative(self, a0, a1, a2)
1399 def set_is_optimized(self, a0, a1):
1400 """set_is_optimized(Bond self, FloatKey a0, bool a1)"""
1401 return _IMP_atom.Bond_set_is_optimized(self, a0, a1)
1404 def get_is_optimized(self, a0):
1405 """get_is_optimized(Bond self, FloatKey a0) -> bool"""
1406 return _IMP_atom.Bond_get_is_optimized(self, a0)
1410 """get_check_level(Bond self) -> IMP::CheckLevel"""
1411 return _IMP_atom.Bond_get_check_level(self)
1414 def __eq__(self, *args):
1416 __eq__(Bond self, Bond o) -> bool
1417 __eq__(Bond self, Particle d) -> bool
1419 return _IMP_atom.Bond___eq__(self, *args)
1422 def __ne__(self, *args):
1424 __ne__(Bond self, Bond o) -> bool
1425 __ne__(Bond self, Particle d) -> bool
1427 return _IMP_atom.Bond___ne__(self, *args)
1430 def __le__(self, *args):
1432 __le__(Bond self, Bond o) -> bool
1433 __le__(Bond self, Particle d) -> bool
1435 return _IMP_atom.Bond___le__(self, *args)
1438 def __lt__(self, *args):
1440 __lt__(Bond self, Bond o) -> bool
1441 __lt__(Bond self, Particle d) -> bool
1443 return _IMP_atom.Bond___lt__(self, *args)
1446 def __ge__(self, *args):
1448 __ge__(Bond self, Bond o) -> bool
1449 __ge__(Bond self, Particle d) -> bool
1451 return _IMP_atom.Bond___ge__(self, *args)
1454 def __gt__(self, *args):
1456 __gt__(Bond self, Bond o) -> bool
1457 __gt__(Bond self, Particle d) -> bool
1459 return _IMP_atom.Bond___gt__(self, *args)
1463 """__hash__(Bond self) -> std::size_t"""
1464 return _IMP_atom.Bond___hash__(self)
1468 """__str__(Bond self) -> std::string"""
1469 return _IMP_atom.Bond___str__(self)
1473 """__repr__(Bond self) -> std::string"""
1474 return _IMP_atom.Bond___repr__(self)
1476 __swig_destroy__ = _IMP_atom.delete_Bond
1477 __del__ =
lambda self:
None
1478 Bond_swigregister = _IMP_atom.Bond_swigregister
1479 Bond_swigregister(Bond)
1481 def Bond_get_is_setup(*args):
1483 get_is_setup(_ParticleAdaptor p) -> bool
1484 Bond_get_is_setup(Model m, ParticleIndex pi) -> bool
1486 return _IMP_atom.Bond_get_is_setup(*args)
1488 def Bond_get_length_key():
1489 """Bond_get_length_key() -> FloatKey"""
1490 return _IMP_atom.Bond_get_length_key()
1493 """Proxy of C++ IMP::atom::Bonded class."""
1495 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
1497 def __init__(self, *args):
1499 __init__(IMP::atom::Bonded self) -> Bonded
1500 __init__(IMP::atom::Bonded self, Model m, ParticleIndex id) -> Bonded
1501 __init__(IMP::atom::Bonded self, _ParticleAdaptor d) -> Bonded
1503 this = _IMP_atom.new_Bonded(*args)
1505 self.this.append(this)
1506 except __builtin__.Exception:
1509 def show(self, *args):
1511 show(Bonded self, _ostream out)
1514 return _IMP_atom.Bonded_show(self, *args)
1517 def setup_particle(*args):
1519 setup_particle(Model m, ParticleIndex pi) -> Bonded
1520 setup_particle(_ParticleAdaptor decorator) -> Bonded
1522 return _IMP_atom.Bonded_setup_particle(*args)
1524 setup_particle = staticmethod(setup_particle)
1526 def get_is_setup(*args):
1528 get_is_setup(_ParticleAdaptor p) -> bool
1529 get_is_setup(Model m, ParticleIndex pi) -> bool
1531 return _IMP_atom.Bonded_get_is_setup(*args)
1533 get_is_setup = staticmethod(get_is_setup)
1535 def get_number_of_bonds(self):
1536 """get_number_of_bonds(Bonded self) -> unsigned int"""
1537 return _IMP_atom.Bonded_get_number_of_bonds(self)
1540 def get_bond_indexes(self):
1541 """get_bond_indexes(Bonded self) -> IMP::ParticleIndexes"""
1542 return _IMP_atom.Bonded_get_bond_indexes(self)
1546 """get_bond(Bonded self, unsigned int i) -> Bond"""
1547 return _IMP_atom.Bonded_get_bond(self, i)
1550 def get_bonded(self, i):
1551 """get_bonded(Bonded self, unsigned int i) -> Bonded"""
1552 return _IMP_atom.Bonded_get_bonded(self, i)
1555 def add_attribute(self, *args):
1557 add_attribute(Bonded self, FloatKey k, IMP::Float v, bool opt)
1558 add_attribute(Bonded self, FloatKey a0, IMP::Float a1)
1559 add_attribute(Bonded self, IntKey a0, IMP::Int a1)
1560 add_attribute(Bonded self, StringKey a0, IMP::String a1)
1561 add_attribute(Bonded self, ParticleIndexKey a0, Particle a1)
1562 add_attribute(Bonded self, ObjectKey a0, Object a1)
1564 return _IMP_atom.Bonded_add_attribute(self, *args)
1567 def get_value(self, *args):
1569 get_value(Bonded self, FloatKey a0) -> IMP::Float
1570 get_value(Bonded self, IntKey a0) -> IMP::Int
1571 get_value(Bonded self, StringKey a0) -> IMP::String
1572 get_value(Bonded self, ParticleIndexKey a0) -> Particle
1573 get_value(Bonded self, ObjectKey a0) -> Object
1575 return _IMP_atom.Bonded_get_value(self, *args)
1578 def set_value(self, *args):
1580 set_value(Bonded self, FloatKey a0, IMP::Float a1)
1581 set_value(Bonded self, IntKey a0, IMP::Int a1)
1582 set_value(Bonded self, StringKey a0, IMP::String a1)
1583 set_value(Bonded self, ParticleIndexKey a0, Particle a1)
1584 set_value(Bonded self, ObjectKey a0, Object a1)
1586 return _IMP_atom.Bonded_set_value(self, *args)
1589 def remove_attribute(self, *args):
1591 remove_attribute(Bonded self, FloatKey a0)
1592 remove_attribute(Bonded self, IntKey a0)
1593 remove_attribute(Bonded self, StringKey a0)
1594 remove_attribute(Bonded self, ParticleIndexKey a0)
1595 remove_attribute(Bonded self, ObjectKey a0)
1597 return _IMP_atom.Bonded_remove_attribute(self, *args)
1600 def has_attribute(self, *args):
1602 has_attribute(Bonded self, FloatKey a0) -> bool
1603 has_attribute(Bonded self, IntKey a0) -> bool
1604 has_attribute(Bonded self, StringKey a0) -> bool
1605 has_attribute(Bonded self, ParticleIndexKey a0) -> bool
1606 has_attribute(Bonded self, ObjectKey a0) -> bool
1608 return _IMP_atom.Bonded_has_attribute(self, *args)
1611 def get_derivative(self, a0):
1612 """get_derivative(Bonded self, FloatKey a0) -> double"""
1613 return _IMP_atom.Bonded_get_derivative(self, a0)
1617 """get_name(Bonded self) -> std::string"""
1618 return _IMP_atom.Bonded_get_name(self)
1621 def clear_caches(self):
1622 """clear_caches(Bonded self)"""
1623 return _IMP_atom.Bonded_clear_caches(self)
1626 def set_name(self, a0):
1627 """set_name(Bonded self, std::string a0)"""
1628 return _IMP_atom.Bonded_set_name(self, a0)
1632 """set_check_level(Bonded self, IMP::CheckLevel a0)"""
1633 return _IMP_atom.Bonded_set_check_level(self, a0)
1636 def add_to_derivative(self, a0, a1, a2):
1637 """add_to_derivative(Bonded self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1638 return _IMP_atom.Bonded_add_to_derivative(self, a0, a1, a2)
1641 def set_is_optimized(self, a0, a1):
1642 """set_is_optimized(Bonded self, FloatKey a0, bool a1)"""
1643 return _IMP_atom.Bonded_set_is_optimized(self, a0, a1)
1646 def get_is_optimized(self, a0):
1647 """get_is_optimized(Bonded self, FloatKey a0) -> bool"""
1648 return _IMP_atom.Bonded_get_is_optimized(self, a0)
1652 """get_check_level(Bonded self) -> IMP::CheckLevel"""
1653 return _IMP_atom.Bonded_get_check_level(self)
1656 def __eq__(self, *args):
1658 __eq__(Bonded self, Bonded o) -> bool
1659 __eq__(Bonded self, Particle d) -> bool
1661 return _IMP_atom.Bonded___eq__(self, *args)
1664 def __ne__(self, *args):
1666 __ne__(Bonded self, Bonded o) -> bool
1667 __ne__(Bonded self, Particle d) -> bool
1669 return _IMP_atom.Bonded___ne__(self, *args)
1672 def __le__(self, *args):
1674 __le__(Bonded self, Bonded o) -> bool
1675 __le__(Bonded self, Particle d) -> bool
1677 return _IMP_atom.Bonded___le__(self, *args)
1680 def __lt__(self, *args):
1682 __lt__(Bonded self, Bonded o) -> bool
1683 __lt__(Bonded self, Particle d) -> bool
1685 return _IMP_atom.Bonded___lt__(self, *args)
1688 def __ge__(self, *args):
1690 __ge__(Bonded self, Bonded o) -> bool
1691 __ge__(Bonded self, Particle d) -> bool
1693 return _IMP_atom.Bonded___ge__(self, *args)
1696 def __gt__(self, *args):
1698 __gt__(Bonded self, Bonded o) -> bool
1699 __gt__(Bonded self, Particle d) -> bool
1701 return _IMP_atom.Bonded___gt__(self, *args)
1705 """__hash__(Bonded self) -> std::size_t"""
1706 return _IMP_atom.Bonded___hash__(self)
1710 """__str__(Bonded self) -> std::string"""
1711 return _IMP_atom.Bonded___str__(self)
1715 """__repr__(Bonded self) -> std::string"""
1716 return _IMP_atom.Bonded___repr__(self)
1718 __swig_destroy__ = _IMP_atom.delete_Bonded
1719 __del__ =
lambda self:
None
1720 Bonded_swigregister = _IMP_atom.Bonded_swigregister
1721 Bonded_swigregister(Bonded)
1723 def Bonded_setup_particle(*args):
1725 setup_particle(Model m, ParticleIndex pi) -> Bonded
1726 Bonded_setup_particle(_ParticleAdaptor decorator) -> Bonded
1728 return _IMP_atom.Bonded_setup_particle(*args)
1730 def Bonded_get_is_setup(*args):
1732 get_is_setup(_ParticleAdaptor p) -> bool
1733 Bonded_get_is_setup(Model m, ParticleIndex pi) -> bool
1735 return _IMP_atom.Bonded_get_is_setup(*args)
1740 create_custom_bond(Bonded a, Bonded b, IMP::Float length, IMP::Float stiffness=-1) -> Bond
1741 create_custom_bond(Bonded a, Bonded b, IMP::Float length) -> Bond
1743 return _IMP_atom.create_custom_bond(a, b, length, stiffness)
1747 create_bond(Bonded a, Bonded b, IMP::Int t) -> Bond
1748 create_bond(Bonded a, Bonded b, Bond o) -> Bond
1750 return _IMP_atom.create_bond(*args)
1753 """destroy_bond(Bond b)"""
1754 return _IMP_atom.destroy_bond(b)
1757 """get_bond(Bonded a, Bonded b) -> Bond"""
1758 return _IMP_atom.get_bond(a, b)
1760 """Proxy of C++ IMP::atom::BondGeometry class."""
1762 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
1764 def __init__(self, *args):
1766 __init__(IMP::atom::BondGeometry self, Particle p) -> BondGeometry
1767 __init__(IMP::atom::BondGeometry self, Bond d) -> BondGeometry
1769 this = _IMP_atom.new_BondGeometry(*args)
1771 self.this.append(this)
1772 except __builtin__.Exception:
1775 def get_version_info(self):
1776 """get_version_info(BondGeometry self) -> VersionInfo"""
1777 return _IMP_atom.BondGeometry_get_version_info(self)
1781 """__str__(BondGeometry self) -> std::string"""
1782 return _IMP_atom.BondGeometry___str__(self)
1786 """__repr__(BondGeometry self) -> std::string"""
1787 return _IMP_atom.BondGeometry___repr__(self)
1792 return _object_cast_to_BondGeometry(o)
1794 BondGeometry_swigregister = _IMP_atom.BondGeometry_swigregister
1795 BondGeometry_swigregister(BondGeometry)
1798 """Proxy of C++ IMP::atom::BondsGeometry class."""
1800 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
1802 def __init__(self, sc):
1803 """__init__(IMP::atom::BondsGeometry self, SingletonContainer sc) -> BondsGeometry"""
1804 this = _IMP_atom.new_BondsGeometry(sc)
1806 self.this.append(this)
1807 except __builtin__.Exception:
1810 def get_version_info(self):
1811 """get_version_info(BondsGeometry self) -> VersionInfo"""
1812 return _IMP_atom.BondsGeometry_get_version_info(self)
1816 """__str__(BondsGeometry self) -> std::string"""
1817 return _IMP_atom.BondsGeometry___str__(self)
1821 """__repr__(BondsGeometry self) -> std::string"""
1822 return _IMP_atom.BondsGeometry___repr__(self)
1827 return _object_cast_to_BondsGeometry(o)
1829 BondsGeometry_swigregister = _IMP_atom.BondsGeometry_swigregister
1830 BondsGeometry_swigregister(BondsGeometry)
1833 """Proxy of C++ IMP::atom::Hierarchy class."""
1835 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
1837 def __init__(self, *args):
1839 __init__(IMP::atom::Hierarchy self, Model m, ParticleIndex pi) -> Hierarchy
1840 __init__(IMP::atom::Hierarchy self, _ParticleAdaptor pi) -> Hierarchy
1841 __init__(IMP::atom::Hierarchy self) -> Hierarchy
1842 __init__(IMP::atom::Hierarchy self, Hierarchy h) -> Hierarchy
1844 this = _IMP_atom.new_Hierarchy(*args)
1846 self.this.append(this)
1847 except __builtin__.Exception:
1850 def setup_particle(*args):
1852 setup_particle(Particle p, _ParticleIndexesAdaptor children) -> Hierarchy
1853 setup_particle(Particle p) -> Hierarchy
1854 setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor children) -> Hierarchy
1855 setup_particle(Model m, ParticleIndex pi) -> Hierarchy
1857 return _IMP_atom.Hierarchy_setup_particle(*args)
1859 setup_particle = staticmethod(setup_particle)
1861 def get_is_setup(*args):
1863 get_is_setup(Particle p) -> bool
1864 get_is_setup(Model m, ParticleIndex p) -> bool
1866 return _IMP_atom.Hierarchy_get_is_setup(*args)
1868 get_is_setup = staticmethod(get_is_setup)
1870 def get_is_valid(self, print_info=False):
1872 get_is_valid(Hierarchy self, bool print_info=False) -> bool
1873 get_is_valid(Hierarchy self) -> bool
1875 return _IMP_atom.Hierarchy_get_is_valid(self, print_info)
1878 def add_child(self, o):
1879 """add_child(Hierarchy self, Hierarchy o)"""
1880 return _IMP_atom.Hierarchy_add_child(self, o)
1883 def get_child(self, i):
1884 """get_child(Hierarchy self, unsigned int i) -> Hierarchy"""
1885 return _IMP_atom.Hierarchy_get_child(self, i)
1888 def get_children(self):
1889 """get_children(Hierarchy self) -> IMP::atom::Hierarchies"""
1890 return _IMP_atom.Hierarchy_get_children(self)
1893 def get_parent(self):
1894 """get_parent(Hierarchy self) -> Hierarchy"""
1895 return _IMP_atom.Hierarchy_get_parent(self)
1899 """get_traits() -> HierarchyTraits"""
1900 return _IMP_atom.Hierarchy_get_traits()
1902 get_traits = staticmethod(get_traits)
1904 def show(self, *args):
1906 show(Hierarchy self, _ostream out, std::string delimiter)
1907 show(Hierarchy self, _ostream out)
1908 show(Hierarchy self)
1910 return _IMP_atom.Hierarchy_show(self, *args)
1913 def add_attribute(self, *args):
1915 add_attribute(Hierarchy self, FloatKey k, IMP::Float v, bool opt)
1916 add_attribute(Hierarchy self, FloatKey a0, IMP::Float a1)
1917 add_attribute(Hierarchy self, IntKey a0, IMP::Int a1)
1918 add_attribute(Hierarchy self, StringKey a0, IMP::String a1)
1919 add_attribute(Hierarchy self, ParticleIndexKey a0, Particle a1)
1920 add_attribute(Hierarchy self, ObjectKey a0, Object a1)
1922 return _IMP_atom.Hierarchy_add_attribute(self, *args)
1925 def get_value(self, *args):
1927 get_value(Hierarchy self, FloatKey a0) -> IMP::Float
1928 get_value(Hierarchy self, IntKey a0) -> IMP::Int
1929 get_value(Hierarchy self, StringKey a0) -> IMP::String
1930 get_value(Hierarchy self, ParticleIndexKey a0) -> Particle
1931 get_value(Hierarchy self, ObjectKey a0) -> Object
1933 return _IMP_atom.Hierarchy_get_value(self, *args)
1936 def set_value(self, *args):
1938 set_value(Hierarchy self, FloatKey a0, IMP::Float a1)
1939 set_value(Hierarchy self, IntKey a0, IMP::Int a1)
1940 set_value(Hierarchy self, StringKey a0, IMP::String a1)
1941 set_value(Hierarchy self, ParticleIndexKey a0, Particle a1)
1942 set_value(Hierarchy self, ObjectKey a0, Object a1)
1944 return _IMP_atom.Hierarchy_set_value(self, *args)
1947 def remove_attribute(self, *args):
1949 remove_attribute(Hierarchy self, FloatKey a0)
1950 remove_attribute(Hierarchy self, IntKey a0)
1951 remove_attribute(Hierarchy self, StringKey a0)
1952 remove_attribute(Hierarchy self, ParticleIndexKey a0)
1953 remove_attribute(Hierarchy self, ObjectKey a0)
1955 return _IMP_atom.Hierarchy_remove_attribute(self, *args)
1958 def has_attribute(self, *args):
1960 has_attribute(Hierarchy self, FloatKey a0) -> bool
1961 has_attribute(Hierarchy self, IntKey a0) -> bool
1962 has_attribute(Hierarchy self, StringKey a0) -> bool
1963 has_attribute(Hierarchy self, ParticleIndexKey a0) -> bool
1964 has_attribute(Hierarchy self, ObjectKey a0) -> bool
1966 return _IMP_atom.Hierarchy_has_attribute(self, *args)
1969 def get_derivative(self, a0):
1970 """get_derivative(Hierarchy self, FloatKey a0) -> double"""
1971 return _IMP_atom.Hierarchy_get_derivative(self, a0)
1975 """get_name(Hierarchy self) -> std::string"""
1976 return _IMP_atom.Hierarchy_get_name(self)
1979 def clear_caches(self):
1980 """clear_caches(Hierarchy self)"""
1981 return _IMP_atom.Hierarchy_clear_caches(self)
1984 def set_name(self, a0):
1985 """set_name(Hierarchy self, std::string a0)"""
1986 return _IMP_atom.Hierarchy_set_name(self, a0)
1990 """set_check_level(Hierarchy self, IMP::CheckLevel a0)"""
1991 return _IMP_atom.Hierarchy_set_check_level(self, a0)
1994 def add_to_derivative(self, a0, a1, a2):
1995 """add_to_derivative(Hierarchy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1996 return _IMP_atom.Hierarchy_add_to_derivative(self, a0, a1, a2)
1999 def set_is_optimized(self, a0, a1):
2000 """set_is_optimized(Hierarchy self, FloatKey a0, bool a1)"""
2001 return _IMP_atom.Hierarchy_set_is_optimized(self, a0, a1)
2004 def get_is_optimized(self, a0):
2005 """get_is_optimized(Hierarchy self, FloatKey a0) -> bool"""
2006 return _IMP_atom.Hierarchy_get_is_optimized(self, a0)
2010 """get_check_level(Hierarchy self) -> IMP::CheckLevel"""
2011 return _IMP_atom.Hierarchy_get_check_level(self)
2014 def __eq__(self, *args):
2016 __eq__(Hierarchy self, Hierarchy o) -> bool
2017 __eq__(Hierarchy self, Particle d) -> bool
2019 return _IMP_atom.Hierarchy___eq__(self, *args)
2022 def __ne__(self, *args):
2024 __ne__(Hierarchy self, Hierarchy o) -> bool
2025 __ne__(Hierarchy self, Particle d) -> bool
2027 return _IMP_atom.Hierarchy___ne__(self, *args)
2030 def __le__(self, *args):
2032 __le__(Hierarchy self, Hierarchy o) -> bool
2033 __le__(Hierarchy self, Particle d) -> bool
2035 return _IMP_atom.Hierarchy___le__(self, *args)
2038 def __lt__(self, *args):
2040 __lt__(Hierarchy self, Hierarchy o) -> bool
2041 __lt__(Hierarchy self, Particle d) -> bool
2043 return _IMP_atom.Hierarchy___lt__(self, *args)
2046 def __ge__(self, *args):
2048 __ge__(Hierarchy self, Hierarchy o) -> bool
2049 __ge__(Hierarchy self, Particle d) -> bool
2051 return _IMP_atom.Hierarchy___ge__(self, *args)
2054 def __gt__(self, *args):
2056 __gt__(Hierarchy self, Hierarchy o) -> bool
2057 __gt__(Hierarchy self, Particle d) -> bool
2059 return _IMP_atom.Hierarchy___gt__(self, *args)
2063 """__hash__(Hierarchy self) -> std::size_t"""
2064 return _IMP_atom.Hierarchy___hash__(self)
2068 """__str__(Hierarchy self) -> std::string"""
2069 return _IMP_atom.Hierarchy___str__(self)
2073 """__repr__(Hierarchy self) -> std::string"""
2074 return _IMP_atom.Hierarchy___repr__(self)
2076 __swig_destroy__ = _IMP_atom.delete_Hierarchy
2077 __del__ =
lambda self:
None
2078 Hierarchy_swigregister = _IMP_atom.Hierarchy_swigregister
2079 Hierarchy_swigregister(Hierarchy)
2081 def Hierarchy_setup_particle(*args):
2083 setup_particle(Particle p, _ParticleIndexesAdaptor children) -> Hierarchy
2084 setup_particle(Particle p) -> Hierarchy
2085 setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor children) -> Hierarchy
2086 Hierarchy_setup_particle(Model m, ParticleIndex pi) -> Hierarchy
2088 return _IMP_atom.Hierarchy_setup_particle(*args)
2090 def Hierarchy_get_is_setup(*args):
2092 get_is_setup(Particle p) -> bool
2093 Hierarchy_get_is_setup(Model m, ParticleIndex p) -> bool
2095 return _IMP_atom.Hierarchy_get_is_setup(*args)
2097 def Hierarchy_get_traits():
2098 """Hierarchy_get_traits() -> HierarchyTraits"""
2099 return _IMP_atom.Hierarchy_get_traits()
2101 ATOM_TYPE = _IMP_atom.ATOM_TYPE
2102 RESIDUE_TYPE = _IMP_atom.RESIDUE_TYPE
2103 CHAIN_TYPE = _IMP_atom.CHAIN_TYPE
2104 MOLECULE_TYPE = _IMP_atom.MOLECULE_TYPE
2105 DOMAIN_TYPE = _IMP_atom.DOMAIN_TYPE
2106 FRAGMENT_TYPE = _IMP_atom.FRAGMENT_TYPE
2107 XYZ_TYPE = _IMP_atom.XYZ_TYPE
2108 XYZR_TYPE = _IMP_atom.XYZR_TYPE
2109 MASS_TYPE = _IMP_atom.MASS_TYPE
2110 STATE_TYPE = _IMP_atom.STATE_TYPE
2112 def get_by_type(mhd, t):
2113 """get_by_type(Hierarchy mhd, IMP::atom::GetByType t) -> IMP::atom::Hierarchies"""
2114 return _IMP_atom.get_by_type(mhd, t)
2116 def create_fragment(ps):
2117 """create_fragment(IMP::atom::Hierarchies const & ps) -> Hierarchy"""
2118 return _IMP_atom.create_fragment(ps)
2120 def get_internal_bonds(mhd):
2121 """get_internal_bonds(Hierarchy mhd) -> IMP::atom::Bonds"""
2122 return _IMP_atom.get_internal_bonds(mhd)
2125 """get_root(Hierarchy h) -> Hierarchy"""
2126 return _IMP_atom.get_root(h)
2130 show(Hierarchy h, _ostream out)
2133 return _IMP_atom.show(*args)
2137 create_rigid_body(IMP::atom::Hierarchies const & h, std::string name) -> RigidBody
2138 create_rigid_body(IMP::atom::Hierarchies const & h) -> RigidBody
2139 create_rigid_body(Hierarchy h) -> RigidBody
2141 return _IMP_atom.create_rigid_body(*args)
2144 """create_compatible_rigid_body(Hierarchy h, Hierarchy reference) -> RigidBody"""
2145 return _IMP_atom.create_compatible_rigid_body(h, reference)
2147 def get_is_heterogen(h):
2148 """get_is_heterogen(Hierarchy h) -> bool"""
2149 return _IMP_atom.get_is_heterogen(h)
2152 """create_clone(Hierarchy d) -> Hierarchy"""
2153 return _IMP_atom.create_clone(d)
2155 def create_clone_one(d):
2156 """create_clone_one(Hierarchy d) -> Hierarchy"""
2157 return _IMP_atom.create_clone_one(d)
2160 """destroy(Hierarchy d)"""
2161 return _IMP_atom.destroy(d)
2163 def get_bounding_box(h):
2164 """get_bounding_box(Hierarchy h) -> BoundingBox3D"""
2165 return _IMP_atom.get_bounding_box(h)
2167 def get_bounding_sphere(h):
2168 """get_bounding_sphere(Hierarchy h) -> Sphere3D"""
2169 return _IMP_atom.get_bounding_sphere(h)
2171 """Proxy of C++ IMP::atom::Angle class."""
2173 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2175 def __init__(self, *args):
2177 __init__(IMP::atom::Angle self) -> Angle
2178 __init__(IMP::atom::Angle self, Model m, ParticleIndex id) -> Angle
2179 __init__(IMP::atom::Angle self, _ParticleAdaptor d) -> Angle
2181 this = _IMP_atom.new_Angle(*args)
2183 self.this.append(this)
2184 except __builtin__.Exception:
2187 def show(self, *args):
2189 show(Angle self, _ostream out)
2192 return _IMP_atom.Angle_show(self, *args)
2195 def setup_particle(*args):
2197 setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c) -> Angle
2198 setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c) -> Angle
2200 return _IMP_atom.Angle_setup_particle(*args)
2202 setup_particle = staticmethod(setup_particle)
2204 def get_is_setup(*args):
2206 get_is_setup(_ParticleAdaptor p) -> bool
2207 get_is_setup(Model m, ParticleIndex pi) -> bool
2209 return _IMP_atom.Angle_get_is_setup(*args)
2211 get_is_setup = staticmethod(get_is_setup)
2213 def get_particle(self, *args):
2215 get_particle(Angle self) -> Particle
2216 get_particle(Angle self, unsigned int i) -> Particle
2218 return _IMP_atom.Angle_get_particle(self, *args)
2221 def get_ideal(self):
2222 """get_ideal(Angle self) -> IMP::Float"""
2223 return _IMP_atom.Angle_get_ideal(self)
2226 def set_ideal(self, t):
2227 """set_ideal(Angle self, IMP::Float t)"""
2228 return _IMP_atom.Angle_set_ideal(self, t)
2231 def get_stiffness(self):
2232 """get_stiffness(Angle self) -> IMP::Float"""
2233 return _IMP_atom.Angle_get_stiffness(self)
2236 def set_stiffness(self, t):
2237 """set_stiffness(Angle self, IMP::Float t)"""
2238 return _IMP_atom.Angle_set_stiffness(self, t)
2241 def get_particle_key(i):
2242 """get_particle_key(unsigned int i) -> ParticleIndexKey"""
2243 return _IMP_atom.Angle_get_particle_key(i)
2245 get_particle_key = staticmethod(get_particle_key)
2247 def get_ideal_key():
2248 """get_ideal_key() -> FloatKey"""
2249 return _IMP_atom.Angle_get_ideal_key()
2251 get_ideal_key = staticmethod(get_ideal_key)
2253 def get_stiffness_key():
2254 """get_stiffness_key() -> FloatKey"""
2255 return _IMP_atom.Angle_get_stiffness_key()
2257 get_stiffness_key = staticmethod(get_stiffness_key)
2259 def add_attribute(self, *args):
2261 add_attribute(Angle self, FloatKey k, IMP::Float v, bool opt)
2262 add_attribute(Angle self, FloatKey a0, IMP::Float a1)
2263 add_attribute(Angle self, IntKey a0, IMP::Int a1)
2264 add_attribute(Angle self, StringKey a0, IMP::String a1)
2265 add_attribute(Angle self, ParticleIndexKey a0, Particle a1)
2266 add_attribute(Angle self, ObjectKey a0, Object a1)
2268 return _IMP_atom.Angle_add_attribute(self, *args)
2271 def get_value(self, *args):
2273 get_value(Angle self, FloatKey a0) -> IMP::Float
2274 get_value(Angle self, IntKey a0) -> IMP::Int
2275 get_value(Angle self, StringKey a0) -> IMP::String
2276 get_value(Angle self, ParticleIndexKey a0) -> Particle
2277 get_value(Angle self, ObjectKey a0) -> Object
2279 return _IMP_atom.Angle_get_value(self, *args)
2282 def set_value(self, *args):
2284 set_value(Angle self, FloatKey a0, IMP::Float a1)
2285 set_value(Angle self, IntKey a0, IMP::Int a1)
2286 set_value(Angle self, StringKey a0, IMP::String a1)
2287 set_value(Angle self, ParticleIndexKey a0, Particle a1)
2288 set_value(Angle self, ObjectKey a0, Object a1)
2290 return _IMP_atom.Angle_set_value(self, *args)
2293 def remove_attribute(self, *args):
2295 remove_attribute(Angle self, FloatKey a0)
2296 remove_attribute(Angle self, IntKey a0)
2297 remove_attribute(Angle self, StringKey a0)
2298 remove_attribute(Angle self, ParticleIndexKey a0)
2299 remove_attribute(Angle self, ObjectKey a0)
2301 return _IMP_atom.Angle_remove_attribute(self, *args)
2304 def has_attribute(self, *args):
2306 has_attribute(Angle self, FloatKey a0) -> bool
2307 has_attribute(Angle self, IntKey a0) -> bool
2308 has_attribute(Angle self, StringKey a0) -> bool
2309 has_attribute(Angle self, ParticleIndexKey a0) -> bool
2310 has_attribute(Angle self, ObjectKey a0) -> bool
2312 return _IMP_atom.Angle_has_attribute(self, *args)
2315 def get_derivative(self, a0):
2316 """get_derivative(Angle self, FloatKey a0) -> double"""
2317 return _IMP_atom.Angle_get_derivative(self, a0)
2321 """get_name(Angle self) -> std::string"""
2322 return _IMP_atom.Angle_get_name(self)
2325 def clear_caches(self):
2326 """clear_caches(Angle self)"""
2327 return _IMP_atom.Angle_clear_caches(self)
2330 def set_name(self, a0):
2331 """set_name(Angle self, std::string a0)"""
2332 return _IMP_atom.Angle_set_name(self, a0)
2336 """set_check_level(Angle self, IMP::CheckLevel a0)"""
2337 return _IMP_atom.Angle_set_check_level(self, a0)
2340 def add_to_derivative(self, a0, a1, a2):
2341 """add_to_derivative(Angle self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2342 return _IMP_atom.Angle_add_to_derivative(self, a0, a1, a2)
2345 def set_is_optimized(self, a0, a1):
2346 """set_is_optimized(Angle self, FloatKey a0, bool a1)"""
2347 return _IMP_atom.Angle_set_is_optimized(self, a0, a1)
2350 def get_is_optimized(self, a0):
2351 """get_is_optimized(Angle self, FloatKey a0) -> bool"""
2352 return _IMP_atom.Angle_get_is_optimized(self, a0)
2356 """get_check_level(Angle self) -> IMP::CheckLevel"""
2357 return _IMP_atom.Angle_get_check_level(self)
2360 def __eq__(self, *args):
2362 __eq__(Angle self, Angle o) -> bool
2363 __eq__(Angle self, Particle d) -> bool
2365 return _IMP_atom.Angle___eq__(self, *args)
2368 def __ne__(self, *args):
2370 __ne__(Angle self, Angle o) -> bool
2371 __ne__(Angle self, Particle d) -> bool
2373 return _IMP_atom.Angle___ne__(self, *args)
2376 def __le__(self, *args):
2378 __le__(Angle self, Angle o) -> bool
2379 __le__(Angle self, Particle d) -> bool
2381 return _IMP_atom.Angle___le__(self, *args)
2384 def __lt__(self, *args):
2386 __lt__(Angle self, Angle o) -> bool
2387 __lt__(Angle self, Particle d) -> bool
2389 return _IMP_atom.Angle___lt__(self, *args)
2392 def __ge__(self, *args):
2394 __ge__(Angle self, Angle o) -> bool
2395 __ge__(Angle self, Particle d) -> bool
2397 return _IMP_atom.Angle___ge__(self, *args)
2400 def __gt__(self, *args):
2402 __gt__(Angle self, Angle o) -> bool
2403 __gt__(Angle self, Particle d) -> bool
2405 return _IMP_atom.Angle___gt__(self, *args)
2409 """__hash__(Angle self) -> std::size_t"""
2410 return _IMP_atom.Angle___hash__(self)
2414 """__str__(Angle self) -> std::string"""
2415 return _IMP_atom.Angle___str__(self)
2419 """__repr__(Angle self) -> std::string"""
2420 return _IMP_atom.Angle___repr__(self)
2422 __swig_destroy__ = _IMP_atom.delete_Angle
2423 __del__ =
lambda self:
None
2424 Angle_swigregister = _IMP_atom.Angle_swigregister
2425 Angle_swigregister(Angle)
2427 def Angle_setup_particle(*args):
2429 setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c) -> Angle
2430 Angle_setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c) -> Angle
2432 return _IMP_atom.Angle_setup_particle(*args)
2434 def Angle_get_is_setup(*args):
2436 get_is_setup(_ParticleAdaptor p) -> bool
2437 Angle_get_is_setup(Model m, ParticleIndex pi) -> bool
2439 return _IMP_atom.Angle_get_is_setup(*args)
2441 def Angle_get_particle_key(i):
2442 """Angle_get_particle_key(unsigned int i) -> ParticleIndexKey"""
2443 return _IMP_atom.Angle_get_particle_key(i)
2445 def Angle_get_ideal_key():
2446 """Angle_get_ideal_key() -> FloatKey"""
2447 return _IMP_atom.Angle_get_ideal_key()
2449 def Angle_get_stiffness_key():
2450 """Angle_get_stiffness_key() -> FloatKey"""
2451 return _IMP_atom.Angle_get_stiffness_key()
2454 """Proxy of C++ IMP::atom::Dihedral class."""
2456 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2458 def __init__(self, *args):
2460 __init__(IMP::atom::Dihedral self) -> Dihedral
2461 __init__(IMP::atom::Dihedral self, Model m, ParticleIndex id) -> Dihedral
2462 __init__(IMP::atom::Dihedral self, _ParticleAdaptor d) -> Dihedral
2464 this = _IMP_atom.new_Dihedral(*args)
2466 self.this.append(this)
2467 except __builtin__.Exception:
2470 def show(self, *args):
2472 show(Dihedral self, _ostream out)
2475 return _IMP_atom.Dihedral_show(self, *args)
2478 def setup_particle(*args):
2480 setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2481 setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2483 return _IMP_atom.Dihedral_setup_particle(*args)
2485 setup_particle = staticmethod(setup_particle)
2487 def get_is_setup(*args):
2489 get_is_setup(_ParticleAdaptor p) -> bool
2490 get_is_setup(Model m, ParticleIndex pi) -> bool
2492 return _IMP_atom.Dihedral_get_is_setup(*args)
2494 get_is_setup = staticmethod(get_is_setup)
2496 def get_particle(self, *args):
2498 get_particle(Dihedral self) -> Particle
2499 get_particle(Dihedral self, unsigned int i) -> Particle
2501 return _IMP_atom.Dihedral_get_particle(self, *args)
2504 def get_ideal(self):
2505 """get_ideal(Dihedral self) -> IMP::Float"""
2506 return _IMP_atom.Dihedral_get_ideal(self)
2509 def set_ideal(self, t):
2510 """set_ideal(Dihedral self, IMP::Float t)"""
2511 return _IMP_atom.Dihedral_set_ideal(self, t)
2514 def get_multiplicity(self):
2515 """get_multiplicity(Dihedral self) -> IMP::Int"""
2516 return _IMP_atom.Dihedral_get_multiplicity(self)
2519 def set_multiplicity(self, t):
2520 """set_multiplicity(Dihedral self, IMP::Int t)"""
2521 return _IMP_atom.Dihedral_set_multiplicity(self, t)
2524 def get_stiffness(self):
2525 """get_stiffness(Dihedral self) -> IMP::Float"""
2526 return _IMP_atom.Dihedral_get_stiffness(self)
2529 def set_stiffness(self, t):
2530 """set_stiffness(Dihedral self, IMP::Float t)"""
2531 return _IMP_atom.Dihedral_set_stiffness(self, t)
2534 def get_particle_key(i):
2535 """get_particle_key(unsigned int i) -> ParticleIndexKey"""
2536 return _IMP_atom.Dihedral_get_particle_key(i)
2538 get_particle_key = staticmethod(get_particle_key)
2540 def get_ideal_key():
2541 """get_ideal_key() -> FloatKey"""
2542 return _IMP_atom.Dihedral_get_ideal_key()
2544 get_ideal_key = staticmethod(get_ideal_key)
2546 def get_multiplicity_key():
2547 """get_multiplicity_key() -> IntKey"""
2548 return _IMP_atom.Dihedral_get_multiplicity_key()
2550 get_multiplicity_key = staticmethod(get_multiplicity_key)
2552 def get_stiffness_key():
2553 """get_stiffness_key() -> FloatKey"""
2554 return _IMP_atom.Dihedral_get_stiffness_key()
2556 get_stiffness_key = staticmethod(get_stiffness_key)
2558 def add_attribute(self, *args):
2560 add_attribute(Dihedral self, FloatKey k, IMP::Float v, bool opt)
2561 add_attribute(Dihedral self, FloatKey a0, IMP::Float a1)
2562 add_attribute(Dihedral self, IntKey a0, IMP::Int a1)
2563 add_attribute(Dihedral self, StringKey a0, IMP::String a1)
2564 add_attribute(Dihedral self, ParticleIndexKey a0, Particle a1)
2565 add_attribute(Dihedral self, ObjectKey a0, Object a1)
2567 return _IMP_atom.Dihedral_add_attribute(self, *args)
2570 def get_value(self, *args):
2572 get_value(Dihedral self, FloatKey a0) -> IMP::Float
2573 get_value(Dihedral self, IntKey a0) -> IMP::Int
2574 get_value(Dihedral self, StringKey a0) -> IMP::String
2575 get_value(Dihedral self, ParticleIndexKey a0) -> Particle
2576 get_value(Dihedral self, ObjectKey a0) -> Object
2578 return _IMP_atom.Dihedral_get_value(self, *args)
2581 def set_value(self, *args):
2583 set_value(Dihedral self, FloatKey a0, IMP::Float a1)
2584 set_value(Dihedral self, IntKey a0, IMP::Int a1)
2585 set_value(Dihedral self, StringKey a0, IMP::String a1)
2586 set_value(Dihedral self, ParticleIndexKey a0, Particle a1)
2587 set_value(Dihedral self, ObjectKey a0, Object a1)
2589 return _IMP_atom.Dihedral_set_value(self, *args)
2592 def remove_attribute(self, *args):
2594 remove_attribute(Dihedral self, FloatKey a0)
2595 remove_attribute(Dihedral self, IntKey a0)
2596 remove_attribute(Dihedral self, StringKey a0)
2597 remove_attribute(Dihedral self, ParticleIndexKey a0)
2598 remove_attribute(Dihedral self, ObjectKey a0)
2600 return _IMP_atom.Dihedral_remove_attribute(self, *args)
2603 def has_attribute(self, *args):
2605 has_attribute(Dihedral self, FloatKey a0) -> bool
2606 has_attribute(Dihedral self, IntKey a0) -> bool
2607 has_attribute(Dihedral self, StringKey a0) -> bool
2608 has_attribute(Dihedral self, ParticleIndexKey a0) -> bool
2609 has_attribute(Dihedral self, ObjectKey a0) -> bool
2611 return _IMP_atom.Dihedral_has_attribute(self, *args)
2614 def get_derivative(self, a0):
2615 """get_derivative(Dihedral self, FloatKey a0) -> double"""
2616 return _IMP_atom.Dihedral_get_derivative(self, a0)
2620 """get_name(Dihedral self) -> std::string"""
2621 return _IMP_atom.Dihedral_get_name(self)
2624 def clear_caches(self):
2625 """clear_caches(Dihedral self)"""
2626 return _IMP_atom.Dihedral_clear_caches(self)
2629 def set_name(self, a0):
2630 """set_name(Dihedral self, std::string a0)"""
2631 return _IMP_atom.Dihedral_set_name(self, a0)
2635 """set_check_level(Dihedral self, IMP::CheckLevel a0)"""
2636 return _IMP_atom.Dihedral_set_check_level(self, a0)
2639 def add_to_derivative(self, a0, a1, a2):
2640 """add_to_derivative(Dihedral self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2641 return _IMP_atom.Dihedral_add_to_derivative(self, a0, a1, a2)
2644 def set_is_optimized(self, a0, a1):
2645 """set_is_optimized(Dihedral self, FloatKey a0, bool a1)"""
2646 return _IMP_atom.Dihedral_set_is_optimized(self, a0, a1)
2649 def get_is_optimized(self, a0):
2650 """get_is_optimized(Dihedral self, FloatKey a0) -> bool"""
2651 return _IMP_atom.Dihedral_get_is_optimized(self, a0)
2655 """get_check_level(Dihedral self) -> IMP::CheckLevel"""
2656 return _IMP_atom.Dihedral_get_check_level(self)
2659 def __eq__(self, *args):
2661 __eq__(Dihedral self, Dihedral o) -> bool
2662 __eq__(Dihedral self, Particle d) -> bool
2664 return _IMP_atom.Dihedral___eq__(self, *args)
2667 def __ne__(self, *args):
2669 __ne__(Dihedral self, Dihedral o) -> bool
2670 __ne__(Dihedral self, Particle d) -> bool
2672 return _IMP_atom.Dihedral___ne__(self, *args)
2675 def __le__(self, *args):
2677 __le__(Dihedral self, Dihedral o) -> bool
2678 __le__(Dihedral self, Particle d) -> bool
2680 return _IMP_atom.Dihedral___le__(self, *args)
2683 def __lt__(self, *args):
2685 __lt__(Dihedral self, Dihedral o) -> bool
2686 __lt__(Dihedral self, Particle d) -> bool
2688 return _IMP_atom.Dihedral___lt__(self, *args)
2691 def __ge__(self, *args):
2693 __ge__(Dihedral self, Dihedral o) -> bool
2694 __ge__(Dihedral self, Particle d) -> bool
2696 return _IMP_atom.Dihedral___ge__(self, *args)
2699 def __gt__(self, *args):
2701 __gt__(Dihedral self, Dihedral o) -> bool
2702 __gt__(Dihedral self, Particle d) -> bool
2704 return _IMP_atom.Dihedral___gt__(self, *args)
2708 """__hash__(Dihedral self) -> std::size_t"""
2709 return _IMP_atom.Dihedral___hash__(self)
2713 """__str__(Dihedral self) -> std::string"""
2714 return _IMP_atom.Dihedral___str__(self)
2718 """__repr__(Dihedral self) -> std::string"""
2719 return _IMP_atom.Dihedral___repr__(self)
2721 __swig_destroy__ = _IMP_atom.delete_Dihedral
2722 __del__ =
lambda self:
None
2723 Dihedral_swigregister = _IMP_atom.Dihedral_swigregister
2724 Dihedral_swigregister(Dihedral)
2726 def Dihedral_setup_particle(*args):
2728 setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2729 Dihedral_setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2731 return _IMP_atom.Dihedral_setup_particle(*args)
2733 def Dihedral_get_is_setup(*args):
2735 get_is_setup(_ParticleAdaptor p) -> bool
2736 Dihedral_get_is_setup(Model m, ParticleIndex pi) -> bool
2738 return _IMP_atom.Dihedral_get_is_setup(*args)
2740 def Dihedral_get_particle_key(i):
2741 """Dihedral_get_particle_key(unsigned int i) -> ParticleIndexKey"""
2742 return _IMP_atom.Dihedral_get_particle_key(i)
2744 def Dihedral_get_ideal_key():
2745 """Dihedral_get_ideal_key() -> FloatKey"""
2746 return _IMP_atom.Dihedral_get_ideal_key()
2748 def Dihedral_get_multiplicity_key():
2749 """Dihedral_get_multiplicity_key() -> IntKey"""
2750 return _IMP_atom.Dihedral_get_multiplicity_key()
2752 def Dihedral_get_stiffness_key():
2753 """Dihedral_get_stiffness_key() -> FloatKey"""
2754 return _IMP_atom.Dihedral_get_stiffness_key()
2757 """Proxy of C++ IMP::atom::SmoothingFunction class."""
2759 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2761 def __init__(self, *args, **kwargs):
2762 raise AttributeError(
"No constructor defined - class is abstract")
2764 def __call__(self, *args):
2766 __call__(SmoothingFunction self, double score, double distance) -> double
2767 __call__(SmoothingFunction self, double score, double deriv, double distance) -> IMP::DerivativePair
2769 return _IMP_atom.SmoothingFunction___call__(self, *args)
2771 __swig_destroy__ = _IMP_atom.delete_SmoothingFunction
2772 __del__ =
lambda self:
None
2775 """__str__(SmoothingFunction self) -> std::string"""
2776 return _IMP_atom.SmoothingFunction___str__(self)
2780 """__repr__(SmoothingFunction self) -> std::string"""
2781 return _IMP_atom.SmoothingFunction___repr__(self)
2786 return _object_cast_to_SmoothingFunction(o)
2788 SmoothingFunction_swigregister = _IMP_atom.SmoothingFunction_swigregister
2789 SmoothingFunction_swigregister(SmoothingFunction)
2791 class ForceSwitch(SmoothingFunction):
2792 """Proxy of C++ IMP::atom::ForceSwitch class."""
2794 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2796 def __init__(self, min_distance, max_distance):
2797 """__init__(IMP::atom::ForceSwitch self, double min_distance, double max_distance) -> ForceSwitch"""
2798 this = _IMP_atom.new_ForceSwitch(min_distance, max_distance)
2800 self.this.append(this)
2801 except __builtin__.Exception:
2804 def __call__(self, *args):
2806 __call__(ForceSwitch self, double score, double distance) -> double
2807 __call__(ForceSwitch self, double score, double deriv, double distance) -> IMP::DerivativePair
2809 return _IMP_atom.ForceSwitch___call__(self, *args)
2812 def get_version_info(self):
2813 """get_version_info(ForceSwitch self) -> VersionInfo"""
2814 return _IMP_atom.ForceSwitch_get_version_info(self)
2818 """__str__(ForceSwitch self) -> std::string"""
2819 return _IMP_atom.ForceSwitch___str__(self)
2823 """__repr__(ForceSwitch self) -> std::string"""
2824 return _IMP_atom.ForceSwitch___repr__(self)
2829 return _object_cast_to_ForceSwitch(o)
2831 ForceSwitch_swigregister = _IMP_atom.ForceSwitch_swigregister
2832 ForceSwitch_swigregister(ForceSwitch)
2835 """Proxy of C++ IMP::atom::AngleSingletonScore class."""
2837 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2839 def __init__(self, f):
2840 """__init__(IMP::atom::AngleSingletonScore self, UnaryFunction f) -> AngleSingletonScore"""
2841 this = _IMP_atom.new_AngleSingletonScore(f)
2843 self.this.append(this)
2844 except __builtin__.Exception:
2847 def do_get_inputs(self, m, pis):
2848 """do_get_inputs(AngleSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
2849 return _IMP_atom.AngleSingletonScore_do_get_inputs(self, m, pis)
2852 def get_version_info(self):
2853 """get_version_info(AngleSingletonScore self) -> VersionInfo"""
2854 return _IMP_atom.AngleSingletonScore_get_version_info(self)
2858 """__str__(AngleSingletonScore self) -> std::string"""
2859 return _IMP_atom.AngleSingletonScore___str__(self)
2863 """__repr__(AngleSingletonScore self) -> std::string"""
2864 return _IMP_atom.AngleSingletonScore___repr__(self)
2869 return _object_cast_to_AngleSingletonScore(o)
2871 AngleSingletonScore_swigregister = _IMP_atom.AngleSingletonScore_swigregister
2872 AngleSingletonScore_swigregister(AngleSingletonScore)
2875 """Proxy of C++ IMP::atom::BondEndpointsRefiner class."""
2877 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2880 """__init__(IMP::atom::BondEndpointsRefiner self) -> BondEndpointsRefiner"""
2881 this = _IMP_atom.new_BondEndpointsRefiner()
2883 self.this.append(this)
2884 except __builtin__.Exception:
2887 def do_get_inputs(self, m, pis):
2888 """do_get_inputs(BondEndpointsRefiner self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
2889 return _IMP_atom.BondEndpointsRefiner_do_get_inputs(self, m, pis)
2892 def get_version_info(self):
2893 """get_version_info(BondEndpointsRefiner self) -> VersionInfo"""
2894 return _IMP_atom.BondEndpointsRefiner_get_version_info(self)
2898 """__str__(BondEndpointsRefiner self) -> std::string"""
2899 return _IMP_atom.BondEndpointsRefiner___str__(self)
2903 """__repr__(BondEndpointsRefiner self) -> std::string"""
2904 return _IMP_atom.BondEndpointsRefiner___repr__(self)
2909 return _object_cast_to_BondEndpointsRefiner(o)
2911 BondEndpointsRefiner_swigregister = _IMP_atom.BondEndpointsRefiner_swigregister
2912 BondEndpointsRefiner_swigregister(BondEndpointsRefiner)
2915 """Proxy of C++ IMP::atom::BondPairContainer class."""
2917 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2919 def __init__(self, sc):
2920 """__init__(IMP::atom::BondPairContainer self, SingletonContainer sc) -> BondPairContainer"""
2921 this = _IMP_atom.new_BondPairContainer(sc)
2923 self.this.append(this)
2924 except __builtin__.Exception:
2927 def do_get_inputs(self):
2928 """do_get_inputs(BondPairContainer self) -> IMP::ModelObjectsTemp"""
2929 return _IMP_atom.BondPairContainer_do_get_inputs(self)
2932 def do_apply(self, sm):
2933 """do_apply(BondPairContainer self, PairModifier sm)"""
2934 return _IMP_atom.BondPairContainer_do_apply(self, sm)
2937 def get_version_info(self):
2938 """get_version_info(BondPairContainer self) -> VersionInfo"""
2939 return _IMP_atom.BondPairContainer_get_version_info(self)
2943 """__str__(BondPairContainer self) -> std::string"""
2944 return _IMP_atom.BondPairContainer___str__(self)
2948 """__repr__(BondPairContainer self) -> std::string"""
2949 return _IMP_atom.BondPairContainer___repr__(self)
2954 return _object_cast_to_BondPairContainer(o)
2956 BondPairContainer_swigregister = _IMP_atom.BondPairContainer_swigregister
2957 BondPairContainer_swigregister(BondPairContainer)
2960 """Proxy of C++ IMP::atom::BondSingletonScore class."""
2962 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2964 def __init__(self, f):
2965 """__init__(IMP::atom::BondSingletonScore self, UnaryFunction f) -> BondSingletonScore"""
2966 this = _IMP_atom.new_BondSingletonScore(f)
2968 self.this.append(this)
2969 except __builtin__.Exception:
2972 def get_unary_function(self):
2973 """get_unary_function(BondSingletonScore self) -> UnaryFunction"""
2974 return _IMP_atom.BondSingletonScore_get_unary_function(self)
2977 def do_get_inputs(self, m, pis):
2978 """do_get_inputs(BondSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
2979 return _IMP_atom.BondSingletonScore_do_get_inputs(self, m, pis)
2982 def get_version_info(self):
2983 """get_version_info(BondSingletonScore self) -> VersionInfo"""
2984 return _IMP_atom.BondSingletonScore_get_version_info(self)
2988 """__str__(BondSingletonScore self) -> std::string"""
2989 return _IMP_atom.BondSingletonScore___str__(self)
2993 """__repr__(BondSingletonScore self) -> std::string"""
2994 return _IMP_atom.BondSingletonScore___repr__(self)
2999 return _object_cast_to_BondSingletonScore(o)
3001 BondSingletonScore_swigregister = _IMP_atom.BondSingletonScore_swigregister
3002 BondSingletonScore_swigregister(BondSingletonScore)
3005 """Proxy of C++ IMP::atom::DihedralSingletonScore class."""
3007 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3010 """__init__(IMP::atom::DihedralSingletonScore self) -> DihedralSingletonScore"""
3011 this = _IMP_atom.new_DihedralSingletonScore()
3013 self.this.append(this)
3014 except __builtin__.Exception:
3017 def do_get_inputs(self, m, pis):
3018 """do_get_inputs(DihedralSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3019 return _IMP_atom.DihedralSingletonScore_do_get_inputs(self, m, pis)
3022 def get_version_info(self):
3023 """get_version_info(DihedralSingletonScore self) -> VersionInfo"""
3024 return _IMP_atom.DihedralSingletonScore_get_version_info(self)
3028 """__str__(DihedralSingletonScore self) -> std::string"""
3029 return _IMP_atom.DihedralSingletonScore___str__(self)
3033 """__repr__(DihedralSingletonScore self) -> std::string"""
3034 return _IMP_atom.DihedralSingletonScore___repr__(self)
3039 return _object_cast_to_DihedralSingletonScore(o)
3041 DihedralSingletonScore_swigregister = _IMP_atom.DihedralSingletonScore_swigregister
3042 DihedralSingletonScore_swigregister(DihedralSingletonScore)
3045 """Proxy of C++ IMP::atom::ImproperSingletonScore class."""
3047 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3049 def __init__(self, f):
3050 """__init__(IMP::atom::ImproperSingletonScore self, UnaryFunction f) -> ImproperSingletonScore"""
3051 this = _IMP_atom.new_ImproperSingletonScore(f)
3053 self.this.append(this)
3054 except __builtin__.Exception:
3057 def do_get_inputs(self, m, pis):
3058 """do_get_inputs(ImproperSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3059 return _IMP_atom.ImproperSingletonScore_do_get_inputs(self, m, pis)
3062 def get_version_info(self):
3063 """get_version_info(ImproperSingletonScore self) -> VersionInfo"""
3064 return _IMP_atom.ImproperSingletonScore_get_version_info(self)
3068 """__str__(ImproperSingletonScore self) -> std::string"""
3069 return _IMP_atom.ImproperSingletonScore___str__(self)
3073 """__repr__(ImproperSingletonScore self) -> std::string"""
3074 return _IMP_atom.ImproperSingletonScore___repr__(self)
3079 return _object_cast_to_ImproperSingletonScore(o)
3081 ImproperSingletonScore_swigregister = _IMP_atom.ImproperSingletonScore_swigregister
3082 ImproperSingletonScore_swigregister(ImproperSingletonScore)
3085 """Proxy of C++ IMP::atom::CenterOfMass class."""
3087 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3089 def get_constraint(self):
3090 """get_constraint(CenterOfMass self) -> Constraint"""
3091 return _IMP_atom.CenterOfMass_get_constraint(self)
3095 """get_mass(CenterOfMass self) -> IMP::Float"""
3096 return _IMP_atom.CenterOfMass_get_mass(self)
3099 def get_coordinate(self, i):
3100 """get_coordinate(CenterOfMass self, int i) -> IMP::Float"""
3101 return _IMP_atom.CenterOfMass_get_coordinate(self, i)
3104 def get_coordinates(self):
3105 """get_coordinates(CenterOfMass self) -> Vector3D"""
3106 return _IMP_atom.CenterOfMass_get_coordinates(self)
3109 def __init__(self, *args):
3111 __init__(IMP::atom::CenterOfMass self) -> CenterOfMass
3112 __init__(IMP::atom::CenterOfMass self, Model m, ParticleIndex id) -> CenterOfMass
3113 __init__(IMP::atom::CenterOfMass self, _ParticleAdaptor d) -> CenterOfMass
3115 this = _IMP_atom.new_CenterOfMass(*args)
3117 self.this.append(this)
3118 except __builtin__.Exception:
3121 def show(self, *args):
3123 show(CenterOfMass self, _ostream out)
3124 show(CenterOfMass self)
3126 return _IMP_atom.CenterOfMass_show(self, *args)
3129 def setup_particle(*args):
3131 setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor members) -> CenterOfMass
3132 setup_particle(_ParticleAdaptor decorator, _ParticleIndexesAdaptor members) -> CenterOfMass
3133 setup_particle(Model m, ParticleIndex pi, Refiner refiner) -> CenterOfMass
3134 setup_particle(_ParticleAdaptor decorator, Refiner refiner) -> CenterOfMass
3136 return _IMP_atom.CenterOfMass_setup_particle(*args)
3138 setup_particle = staticmethod(setup_particle)
3140 def get_is_setup(*args):
3142 get_is_setup(_ParticleAdaptor p) -> bool
3143 get_is_setup(Model m, ParticleIndex pi) -> bool
3145 return _IMP_atom.CenterOfMass_get_is_setup(*args)
3147 get_is_setup = staticmethod(get_is_setup)
3149 def add_attribute(self, *args):
3151 add_attribute(CenterOfMass self, FloatKey k, IMP::Float v, bool opt)
3152 add_attribute(CenterOfMass self, FloatKey a0, IMP::Float a1)
3153 add_attribute(CenterOfMass self, IntKey a0, IMP::Int a1)
3154 add_attribute(CenterOfMass self, StringKey a0, IMP::String a1)
3155 add_attribute(CenterOfMass self, ParticleIndexKey a0, Particle a1)
3156 add_attribute(CenterOfMass self, ObjectKey a0, Object a1)
3158 return _IMP_atom.CenterOfMass_add_attribute(self, *args)
3161 def get_value(self, *args):
3163 get_value(CenterOfMass self, FloatKey a0) -> IMP::Float
3164 get_value(CenterOfMass self, IntKey a0) -> IMP::Int
3165 get_value(CenterOfMass self, StringKey a0) -> IMP::String
3166 get_value(CenterOfMass self, ParticleIndexKey a0) -> Particle
3167 get_value(CenterOfMass self, ObjectKey a0) -> Object
3169 return _IMP_atom.CenterOfMass_get_value(self, *args)
3172 def set_value(self, *args):
3174 set_value(CenterOfMass self, FloatKey a0, IMP::Float a1)
3175 set_value(CenterOfMass self, IntKey a0, IMP::Int a1)
3176 set_value(CenterOfMass self, StringKey a0, IMP::String a1)
3177 set_value(CenterOfMass self, ParticleIndexKey a0, Particle a1)
3178 set_value(CenterOfMass self, ObjectKey a0, Object a1)
3180 return _IMP_atom.CenterOfMass_set_value(self, *args)
3183 def remove_attribute(self, *args):
3185 remove_attribute(CenterOfMass self, FloatKey a0)
3186 remove_attribute(CenterOfMass self, IntKey a0)
3187 remove_attribute(CenterOfMass self, StringKey a0)
3188 remove_attribute(CenterOfMass self, ParticleIndexKey a0)
3189 remove_attribute(CenterOfMass self, ObjectKey a0)
3191 return _IMP_atom.CenterOfMass_remove_attribute(self, *args)
3194 def has_attribute(self, *args):
3196 has_attribute(CenterOfMass self, FloatKey a0) -> bool
3197 has_attribute(CenterOfMass self, IntKey a0) -> bool
3198 has_attribute(CenterOfMass self, StringKey a0) -> bool
3199 has_attribute(CenterOfMass self, ParticleIndexKey a0) -> bool
3200 has_attribute(CenterOfMass self, ObjectKey a0) -> bool
3202 return _IMP_atom.CenterOfMass_has_attribute(self, *args)
3205 def get_derivative(self, a0):
3206 """get_derivative(CenterOfMass self, FloatKey a0) -> double"""
3207 return _IMP_atom.CenterOfMass_get_derivative(self, a0)
3211 """get_name(CenterOfMass self) -> std::string"""
3212 return _IMP_atom.CenterOfMass_get_name(self)
3215 def clear_caches(self):
3216 """clear_caches(CenterOfMass self)"""
3217 return _IMP_atom.CenterOfMass_clear_caches(self)
3220 def set_name(self, a0):
3221 """set_name(CenterOfMass self, std::string a0)"""
3222 return _IMP_atom.CenterOfMass_set_name(self, a0)
3226 """set_check_level(CenterOfMass self, IMP::CheckLevel a0)"""
3227 return _IMP_atom.CenterOfMass_set_check_level(self, a0)
3230 def add_to_derivative(self, a0, a1, a2):
3231 """add_to_derivative(CenterOfMass self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3232 return _IMP_atom.CenterOfMass_add_to_derivative(self, a0, a1, a2)
3235 def set_is_optimized(self, a0, a1):
3236 """set_is_optimized(CenterOfMass self, FloatKey a0, bool a1)"""
3237 return _IMP_atom.CenterOfMass_set_is_optimized(self, a0, a1)
3240 def get_is_optimized(self, a0):
3241 """get_is_optimized(CenterOfMass self, FloatKey a0) -> bool"""
3242 return _IMP_atom.CenterOfMass_get_is_optimized(self, a0)
3246 """get_check_level(CenterOfMass self) -> IMP::CheckLevel"""
3247 return _IMP_atom.CenterOfMass_get_check_level(self)
3250 def __eq__(self, *args):
3252 __eq__(CenterOfMass self, CenterOfMass o) -> bool
3253 __eq__(CenterOfMass self, Particle d) -> bool
3255 return _IMP_atom.CenterOfMass___eq__(self, *args)
3258 def __ne__(self, *args):
3260 __ne__(CenterOfMass self, CenterOfMass o) -> bool
3261 __ne__(CenterOfMass self, Particle d) -> bool
3263 return _IMP_atom.CenterOfMass___ne__(self, *args)
3266 def __le__(self, *args):
3268 __le__(CenterOfMass self, CenterOfMass o) -> bool
3269 __le__(CenterOfMass self, Particle d) -> bool
3271 return _IMP_atom.CenterOfMass___le__(self, *args)
3274 def __lt__(self, *args):
3276 __lt__(CenterOfMass self, CenterOfMass o) -> bool
3277 __lt__(CenterOfMass self, Particle d) -> bool
3279 return _IMP_atom.CenterOfMass___lt__(self, *args)
3282 def __ge__(self, *args):
3284 __ge__(CenterOfMass self, CenterOfMass o) -> bool
3285 __ge__(CenterOfMass self, Particle d) -> bool
3287 return _IMP_atom.CenterOfMass___ge__(self, *args)
3290 def __gt__(self, *args):
3292 __gt__(CenterOfMass self, CenterOfMass o) -> bool
3293 __gt__(CenterOfMass self, Particle d) -> bool
3295 return _IMP_atom.CenterOfMass___gt__(self, *args)
3299 """__hash__(CenterOfMass self) -> std::size_t"""
3300 return _IMP_atom.CenterOfMass___hash__(self)
3304 """__str__(CenterOfMass self) -> std::string"""
3305 return _IMP_atom.CenterOfMass___str__(self)
3309 """__repr__(CenterOfMass self) -> std::string"""
3310 return _IMP_atom.CenterOfMass___repr__(self)
3312 __swig_destroy__ = _IMP_atom.delete_CenterOfMass
3313 __del__ =
lambda self:
None
3314 CenterOfMass_swigregister = _IMP_atom.CenterOfMass_swigregister
3315 CenterOfMass_swigregister(CenterOfMass)
3317 def CenterOfMass_setup_particle(*args):
3319 setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor members) -> CenterOfMass
3320 setup_particle(_ParticleAdaptor decorator, _ParticleIndexesAdaptor members) -> CenterOfMass
3321 setup_particle(Model m, ParticleIndex pi, Refiner refiner) -> CenterOfMass
3322 CenterOfMass_setup_particle(_ParticleAdaptor decorator, Refiner refiner) -> CenterOfMass
3324 return _IMP_atom.CenterOfMass_setup_particle(*args)
3326 def CenterOfMass_get_is_setup(*args):
3328 get_is_setup(_ParticleAdaptor p) -> bool
3329 CenterOfMass_get_is_setup(Model m, ParticleIndex pi) -> bool
3331 return _IMP_atom.CenterOfMass_get_is_setup(*args)
3334 """Proxy of C++ IMP::atom::CoverBond class."""
3336 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3339 """__init__(IMP::atom::CoverBond self) -> CoverBond"""
3340 this = _IMP_atom.new_CoverBond()
3342 self.this.append(this)
3343 except __builtin__.Exception:
3346 def do_get_inputs(self, m, pis):
3347 """do_get_inputs(CoverBond self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3348 return _IMP_atom.CoverBond_do_get_inputs(self, m, pis)
3351 def do_get_outputs(self, m, pis):
3352 """do_get_outputs(CoverBond self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3353 return _IMP_atom.CoverBond_do_get_outputs(self, m, pis)
3356 def get_version_info(self):
3357 """get_version_info(CoverBond self) -> VersionInfo"""
3358 return _IMP_atom.CoverBond_get_version_info(self)
3362 """__str__(CoverBond self) -> std::string"""
3363 return _IMP_atom.CoverBond___str__(self)
3367 """__repr__(CoverBond self) -> std::string"""
3368 return _IMP_atom.CoverBond___repr__(self)
3373 return _object_cast_to_CoverBond(o)
3375 CoverBond_swigregister = _IMP_atom.CoverBond_swigregister
3376 CoverBond_swigregister(CoverBond)
3379 """Proxy of C++ IMP::atom::Simulator class."""
3381 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3383 def __init__(self, *args):
3385 __init__(IMP::atom::Simulator self, Model m, std::string name, double wave_factor=1.0) -> Simulator
3386 __init__(IMP::atom::Simulator self, Model m, std::string name) -> Simulator
3387 __init__(IMP::atom::Simulator self, Model m) -> Simulator
3389 if self.__class__ == Simulator:
3393 this = _IMP_atom.new_Simulator(_self, *args)
3395 self.this.append(this)
3396 except __builtin__.Exception:
3399 if self.__class__ != Simulator:
3400 _director_objects.register(self)
3405 def simulate(self, time_in_fs):
3406 """simulate(Simulator self, double time_in_fs) -> double"""
3407 return _IMP_atom.Simulator_simulate(self, time_in_fs)
3410 def simulate_wave(self, time_in_fs, max_time_step_factor=10.0, base=1.5):
3412 simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0, double base=1.5) -> double
3413 simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0) -> double
3414 simulate_wave(Simulator self, double time_in_fs) -> double
3416 return _IMP_atom.Simulator_simulate_wave(self, time_in_fs, max_time_step_factor, base)
3419 def get_temperature(self):
3420 """get_temperature(Simulator self) -> double"""
3421 return _IMP_atom.Simulator_get_temperature(self)
3424 def set_temperature(self, d):
3425 """set_temperature(Simulator self, double d)"""
3426 return _IMP_atom.Simulator_set_temperature(self, d)
3429 def set_maximum_time_step(self, ts):
3430 """set_maximum_time_step(Simulator self, double ts)"""
3431 return _IMP_atom.Simulator_set_maximum_time_step(self, ts)
3434 def get_maximum_time_step(self):
3435 """get_maximum_time_step(Simulator self) -> double"""
3436 return _IMP_atom.Simulator_get_maximum_time_step(self)
3439 def get_last_time_step(self):
3440 """get_last_time_step(Simulator self) -> double"""
3441 return _IMP_atom.Simulator_get_last_time_step(self)
3444 def set_time_step(self, ts):
3445 """set_time_step(Simulator self, double ts)"""
3446 return _IMP_atom.Simulator_set_time_step(self, ts)
3450 """get_kt(Simulator self) -> double"""
3451 return _IMP_atom.Simulator_get_kt(self)
3454 def get_current_time(self):
3455 """get_current_time(Simulator self) -> double"""
3456 return _IMP_atom.Simulator_get_current_time(self)
3459 def set_current_time(self, ct):
3460 """set_current_time(Simulator self, double ct)"""
3461 return _IMP_atom.Simulator_set_current_time(self, ct)
3464 def get_simulation_particles(self):
3465 """get_simulation_particles(Simulator self) -> IMP::ParticlesTemp"""
3466 return _IMP_atom.Simulator_get_simulation_particles(self)
3469 def get_simulation_particle_indexes(self):
3470 """get_simulation_particle_indexes(Simulator self) -> IMP::ParticleIndexes"""
3471 return _IMP_atom.Simulator_get_simulation_particle_indexes(self)
3474 def remove_particle(self, d):
3475 """remove_particle(Simulator self, Particle d)"""
3476 return _IMP_atom.Simulator_remove_particle(self, d)
3479 def remove_particles(self, d):
3480 """remove_particles(Simulator self, IMP::Particles const & d)"""
3481 return _IMP_atom.Simulator_remove_particles(self, d)
3484 def set_particles(self, ps):
3485 """set_particles(Simulator self, IMP::Particles const & ps)"""
3486 return _IMP_atom.Simulator_set_particles(self, ps)
3489 def set_particles_order(self, objs):
3490 """set_particles_order(Simulator self, IMP::Particles const & objs)"""
3491 return _IMP_atom.Simulator_set_particles_order(self, objs)
3495 """add_particle(Simulator self, Particle obj) -> unsigned int"""
3496 return _IMP_atom.Simulator_add_particle(self, obj)
3500 """add_particles(Simulator self, IMP::Particles const & objs)"""
3501 return _IMP_atom.Simulator_add_particles(self, objs)
3504 def clear_particles(self):
3505 """clear_particles(Simulator self)"""
3506 return _IMP_atom.Simulator_clear_particles(self)
3509 def get_number_of_particles(self):
3510 """get_number_of_particles(Simulator self) -> unsigned int"""
3511 return _IMP_atom.Simulator_get_number_of_particles(self)
3514 def get_has_particles(self):
3515 """get_has_particles(Simulator self) -> bool"""
3516 return _IMP_atom.Simulator_get_has_particles(self)
3519 def get_particle(self, i):
3520 """get_particle(Simulator self, unsigned int i) -> Particle"""
3521 return _IMP_atom.Simulator_get_particle(self, i)
3525 """get_particles(Simulator self) -> IMP::Particles"""
3526 return _IMP_atom.Simulator_get_particles(self)
3529 def reserve_particles(self, sz):
3530 """reserve_particles(Simulator self, unsigned int sz)"""
3531 return _IMP_atom.Simulator_reserve_particles(self, sz)
3534 def do_optimize(self, max_steps):
3535 """do_optimize(Simulator self, unsigned int max_steps) -> IMP::Float"""
3536 return _IMP_atom.Simulator_do_optimize(self, max_steps)
3539 def setup(self, arg0):
3540 """setup(Simulator self, IMP::ParticleIndexes const & arg0)"""
3541 return _IMP_atom.Simulator_setup(self, arg0)
3544 def do_step(self, sc, dt):
3545 """do_step(Simulator self, IMP::ParticleIndexes const & sc, double dt) -> double"""
3546 return _IMP_atom.Simulator_do_step(self, sc, dt)
3549 def get_is_simulation_particle(self, p):
3550 """get_is_simulation_particle(Simulator self, ParticleIndex p) -> bool"""
3551 return _IMP_atom.Simulator_get_is_simulation_particle(self, p)
3554 def do_simulate(self, time):
3555 """do_simulate(Simulator self, double time) -> double"""
3556 return _IMP_atom.Simulator_do_simulate(self, time)
3559 def do_simulate_wave(self, time_in_fs, max_time_step_factor=10.0, base=1.5):
3561 do_simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0, double base=1.5) -> double
3562 do_simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0) -> double
3563 do_simulate_wave(Simulator self, double time_in_fs) -> double
3565 return _IMP_atom.Simulator_do_simulate_wave(self, time_in_fs, max_time_step_factor, base)
3569 """__str__(Simulator self) -> std::string"""
3570 return _IMP_atom.Simulator___str__(self)
3574 """__repr__(Simulator self) -> std::string"""
3575 return _IMP_atom.Simulator___repr__(self)
3580 return _object_cast_to_Simulator(o)
3583 def get_type_name(self):
3584 return self.__class__.__name__
3585 def do_show(self, out):
3587 def get_version_info(self):
3588 if"IMP::atom" ==
"IMP":
3589 return VersionInfo(self.__module__,
3596 return _object_cast_to_Simulator(o)
3598 __swig_destroy__ = _IMP_atom.delete_Simulator
3599 __del__ =
lambda self:
None
3600 def __disown__(self):
3602 _IMP_atom.disown_Simulator(self)
3603 return weakref_proxy(self)
3605 def do_destroy(self):
3606 """do_destroy(Simulator self)"""
3607 return _IMP_atom.Simulator_do_destroy(self)
3610 def handle_set_has_required_score_states(self, arg0):
3611 """handle_set_has_required_score_states(Simulator self, bool arg0)"""
3612 return _IMP_atom.Simulator_handle_set_has_required_score_states(self, arg0)
3615 def do_get_inputs(self):
3616 """do_get_inputs(Simulator self) -> IMP::ModelObjectsTemp"""
3617 return _IMP_atom.Simulator_do_get_inputs(self)
3620 def do_get_outputs(self):
3621 """do_get_outputs(Simulator self) -> IMP::ModelObjectsTemp"""
3622 return _IMP_atom.Simulator_do_get_outputs(self)
3625 def do_get_interactions(self):
3626 """do_get_interactions(Simulator self) -> IMP::ModelObjectsTemps"""
3627 return _IMP_atom.Simulator_do_get_interactions(self)
3629 Simulator_swigregister = _IMP_atom.Simulator_swigregister
3630 Simulator_swigregister(Simulator)
3632 IMP_ATOM_DEFAULT_BD_RANDOM_POOL_SIZE = _IMP_atom.IMP_ATOM_DEFAULT_BD_RANDOM_POOL_SIZE
3633 class BrownianDynamics(Simulator):
3634 """Proxy of C++ IMP::atom::BrownianDynamics class."""
3636 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3638 def __init__(self, *args):
3640 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name, double wave_factor=1.0, unsigned int random_pool_size=10000) -> BrownianDynamics
3641 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name, double wave_factor=1.0) -> BrownianDynamics
3642 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name) -> BrownianDynamics
3643 __init__(IMP::atom::BrownianDynamics self, Model m) -> BrownianDynamics
3645 this = _IMP_atom.new_BrownianDynamics(*args)
3647 self.this.append(this)
3648 except __builtin__.Exception:
3651 def set_maximum_move(self, ms_in_A):
3652 """set_maximum_move(BrownianDynamics self, double ms_in_A)"""
3653 return _IMP_atom.BrownianDynamics_set_maximum_move(self, ms_in_A)
3656 def set_use_stochastic_runge_kutta(self, tf):
3657 """set_use_stochastic_runge_kutta(BrownianDynamics self, bool tf)"""
3658 return _IMP_atom.BrownianDynamics_set_use_stochastic_runge_kutta(self, tf)
3661 def get_version_info(self):
3662 """get_version_info(BrownianDynamics self) -> VersionInfo"""
3663 return _IMP_atom.BrownianDynamics_get_version_info(self)
3667 """__str__(BrownianDynamics self) -> std::string"""
3668 return _IMP_atom.BrownianDynamics___str__(self)
3672 """__repr__(BrownianDynamics self) -> std::string"""
3673 return _IMP_atom.BrownianDynamics___repr__(self)
3678 return _object_cast_to_BrownianDynamics(o)
3680 BrownianDynamics_swigregister = _IMP_atom.BrownianDynamics_swigregister
3681 BrownianDynamics_swigregister(BrownianDynamics)
3685 """get_maximum_time_step_estimate(BrownianDynamics bd) -> double"""
3686 return _IMP_atom.get_maximum_time_step_estimate(bd)
3688 def get_harmonic_sigma(D, f):
3689 """get_harmonic_sigma(double D, double f) -> double"""
3690 return _IMP_atom.get_harmonic_sigma(D, f)
3691 class BrownianDynamicsTAMD(BrownianDynamics):
3692 """Proxy of C++ IMP::atom::BrownianDynamicsTAMD class."""
3694 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3696 def __init__(self, *args):
3698 __init__(IMP::atom::BrownianDynamicsTAMD self, Model m, std::string name, double wave_factor=1.0) -> BrownianDynamicsTAMD
3699 __init__(IMP::atom::BrownianDynamicsTAMD self, Model m, std::string name) -> BrownianDynamicsTAMD
3700 __init__(IMP::atom::BrownianDynamicsTAMD self, Model m) -> BrownianDynamicsTAMD
3702 this = _IMP_atom.new_BrownianDynamicsTAMD(*args)
3704 self.this.append(this)
3705 except __builtin__.Exception:
3709 """__str__(BrownianDynamicsTAMD self) -> std::string"""
3710 return _IMP_atom.BrownianDynamicsTAMD___str__(self)
3714 """__repr__(BrownianDynamicsTAMD self) -> std::string"""
3715 return _IMP_atom.BrownianDynamicsTAMD___repr__(self)
3720 return _object_cast_to_BrownianDynamicsTAMD(o)
3722 __swig_destroy__ = _IMP_atom.delete_BrownianDynamicsTAMD
3723 __del__ =
lambda self:
None
3724 BrownianDynamicsTAMD_swigregister = _IMP_atom.BrownianDynamicsTAMD_swigregister
3725 BrownianDynamicsTAMD_swigregister(BrownianDynamicsTAMD)
3728 """Proxy of C++ IMP::atom::Diffusion class."""
3730 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3732 def __init__(self, *args):
3734 __init__(IMP::atom::Diffusion self) -> Diffusion
3735 __init__(IMP::atom::Diffusion self, Model m, ParticleIndex id) -> Diffusion
3736 __init__(IMP::atom::Diffusion self, _ParticleAdaptor d) -> Diffusion
3738 this = _IMP_atom.new_Diffusion(*args)
3740 self.this.append(this)
3741 except __builtin__.Exception:
3744 def show(self, *args):
3746 show(Diffusion self, _ostream out)
3747 show(Diffusion self)
3749 return _IMP_atom.Diffusion_show(self, *args)
3752 def setup_particle(*args):
3754 setup_particle(Model m, ParticleIndex pi, IMP::Float D) -> Diffusion
3755 setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
3756 setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
3757 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
3758 setup_particle(Model m, ParticleIndex pi) -> Diffusion
3759 setup_particle(_ParticleAdaptor decorator) -> Diffusion
3761 return _IMP_atom.Diffusion_setup_particle(*args)
3763 setup_particle = staticmethod(setup_particle)
3765 def get_is_setup(*args):
3767 get_is_setup(_ParticleAdaptor p) -> bool
3768 get_is_setup(Model m, ParticleIndex p) -> bool
3770 return _IMP_atom.Diffusion_get_is_setup(*args)
3772 get_is_setup = staticmethod(get_is_setup)
3774 def set_diffusion_coefficient(self, d):
3775 """set_diffusion_coefficient(Diffusion self, double d)"""
3776 return _IMP_atom.Diffusion_set_diffusion_coefficient(self, d)
3780 """get_diffusion_coefficient(Diffusion self) -> double"""
3781 return _IMP_atom.Diffusion_get_diffusion_coefficient(self)
3784 def get_diffusion_coefficient_key():
3785 """get_diffusion_coefficient_key() -> FloatKey"""
3786 return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
3788 get_diffusion_coefficient_key = staticmethod(get_diffusion_coefficient_key)
3790 def add_attribute(self, *args):
3792 add_attribute(Diffusion self, FloatKey k, IMP::Float v, bool opt)
3793 add_attribute(Diffusion self, FloatKey a0, IMP::Float a1)
3794 add_attribute(Diffusion self, IntKey a0, IMP::Int a1)
3795 add_attribute(Diffusion self, StringKey a0, IMP::String a1)
3796 add_attribute(Diffusion self, ParticleIndexKey a0, Particle a1)
3797 add_attribute(Diffusion self, ObjectKey a0, Object a1)
3799 return _IMP_atom.Diffusion_add_attribute(self, *args)
3802 def get_value(self, *args):
3804 get_value(Diffusion self, FloatKey a0) -> IMP::Float
3805 get_value(Diffusion self, IntKey a0) -> IMP::Int
3806 get_value(Diffusion self, StringKey a0) -> IMP::String
3807 get_value(Diffusion self, ParticleIndexKey a0) -> Particle
3808 get_value(Diffusion self, ObjectKey a0) -> Object
3810 return _IMP_atom.Diffusion_get_value(self, *args)
3813 def set_value(self, *args):
3815 set_value(Diffusion self, FloatKey a0, IMP::Float a1)
3816 set_value(Diffusion self, IntKey a0, IMP::Int a1)
3817 set_value(Diffusion self, StringKey a0, IMP::String a1)
3818 set_value(Diffusion self, ParticleIndexKey a0, Particle a1)
3819 set_value(Diffusion self, ObjectKey a0, Object a1)
3821 return _IMP_atom.Diffusion_set_value(self, *args)
3824 def remove_attribute(self, *args):
3826 remove_attribute(Diffusion self, FloatKey a0)
3827 remove_attribute(Diffusion self, IntKey a0)
3828 remove_attribute(Diffusion self, StringKey a0)
3829 remove_attribute(Diffusion self, ParticleIndexKey a0)
3830 remove_attribute(Diffusion self, ObjectKey a0)
3832 return _IMP_atom.Diffusion_remove_attribute(self, *args)
3835 def has_attribute(self, *args):
3837 has_attribute(Diffusion self, FloatKey a0) -> bool
3838 has_attribute(Diffusion self, IntKey a0) -> bool
3839 has_attribute(Diffusion self, StringKey a0) -> bool
3840 has_attribute(Diffusion self, ParticleIndexKey a0) -> bool
3841 has_attribute(Diffusion self, ObjectKey a0) -> bool
3843 return _IMP_atom.Diffusion_has_attribute(self, *args)
3846 def get_derivative(self, a0):
3847 """get_derivative(Diffusion self, FloatKey a0) -> double"""
3848 return _IMP_atom.Diffusion_get_derivative(self, a0)
3852 """get_name(Diffusion self) -> std::string"""
3853 return _IMP_atom.Diffusion_get_name(self)
3856 def clear_caches(self):
3857 """clear_caches(Diffusion self)"""
3858 return _IMP_atom.Diffusion_clear_caches(self)
3861 def set_name(self, a0):
3862 """set_name(Diffusion self, std::string a0)"""
3863 return _IMP_atom.Diffusion_set_name(self, a0)
3867 """set_check_level(Diffusion self, IMP::CheckLevel a0)"""
3868 return _IMP_atom.Diffusion_set_check_level(self, a0)
3871 def add_to_derivative(self, a0, a1, a2):
3872 """add_to_derivative(Diffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3873 return _IMP_atom.Diffusion_add_to_derivative(self, a0, a1, a2)
3876 def set_is_optimized(self, a0, a1):
3877 """set_is_optimized(Diffusion self, FloatKey a0, bool a1)"""
3878 return _IMP_atom.Diffusion_set_is_optimized(self, a0, a1)
3881 def get_is_optimized(self, a0):
3882 """get_is_optimized(Diffusion self, FloatKey a0) -> bool"""
3883 return _IMP_atom.Diffusion_get_is_optimized(self, a0)
3887 """get_check_level(Diffusion self) -> IMP::CheckLevel"""
3888 return _IMP_atom.Diffusion_get_check_level(self)
3891 def __eq__(self, *args):
3893 __eq__(Diffusion self, Diffusion o) -> bool
3894 __eq__(Diffusion self, Particle d) -> bool
3896 return _IMP_atom.Diffusion___eq__(self, *args)
3899 def __ne__(self, *args):
3901 __ne__(Diffusion self, Diffusion o) -> bool
3902 __ne__(Diffusion self, Particle d) -> bool
3904 return _IMP_atom.Diffusion___ne__(self, *args)
3907 def __le__(self, *args):
3909 __le__(Diffusion self, Diffusion o) -> bool
3910 __le__(Diffusion self, Particle d) -> bool
3912 return _IMP_atom.Diffusion___le__(self, *args)
3915 def __lt__(self, *args):
3917 __lt__(Diffusion self, Diffusion o) -> bool
3918 __lt__(Diffusion self, Particle d) -> bool
3920 return _IMP_atom.Diffusion___lt__(self, *args)
3923 def __ge__(self, *args):
3925 __ge__(Diffusion self, Diffusion o) -> bool
3926 __ge__(Diffusion self, Particle d) -> bool
3928 return _IMP_atom.Diffusion___ge__(self, *args)
3931 def __gt__(self, *args):
3933 __gt__(Diffusion self, Diffusion o) -> bool
3934 __gt__(Diffusion self, Particle d) -> bool
3936 return _IMP_atom.Diffusion___gt__(self, *args)
3940 """__hash__(Diffusion self) -> std::size_t"""
3941 return _IMP_atom.Diffusion___hash__(self)
3945 """__str__(Diffusion self) -> std::string"""
3946 return _IMP_atom.Diffusion___str__(self)
3950 """__repr__(Diffusion self) -> std::string"""
3951 return _IMP_atom.Diffusion___repr__(self)
3953 __swig_destroy__ = _IMP_atom.delete_Diffusion
3954 __del__ =
lambda self:
None
3955 Diffusion_swigregister = _IMP_atom.Diffusion_swigregister
3956 Diffusion_swigregister(Diffusion)
3958 def Diffusion_setup_particle(*args):
3960 setup_particle(Model m, ParticleIndex pi, IMP::Float D) -> Diffusion
3961 setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
3962 setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
3963 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
3964 setup_particle(Model m, ParticleIndex pi) -> Diffusion
3965 Diffusion_setup_particle(_ParticleAdaptor decorator) -> Diffusion
3967 return _IMP_atom.Diffusion_setup_particle(*args)
3969 def Diffusion_get_is_setup(*args):
3971 get_is_setup(_ParticleAdaptor p) -> bool
3972 Diffusion_get_is_setup(Model m, ParticleIndex p) -> bool
3974 return _IMP_atom.Diffusion_get_is_setup(*args)
3976 def Diffusion_get_diffusion_coefficient_key():
3977 """Diffusion_get_diffusion_coefficient_key() -> FloatKey"""
3978 return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
3981 def get_diffusion_coefficient_from_cm2_per_second(din):
3982 """get_diffusion_coefficient_from_cm2_per_second(double din) -> double"""
3983 return _IMP_atom.get_diffusion_coefficient_from_cm2_per_second(din)
3984 class RigidBodyDiffusion(Diffusion):
3985 """Proxy of C++ IMP::atom::RigidBodyDiffusion class."""
3987 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3989 def __init__(self, *args):
3991 __init__(IMP::atom::RigidBodyDiffusion self) -> RigidBodyDiffusion
3992 __init__(IMP::atom::RigidBodyDiffusion self, Model m, ParticleIndex id) -> RigidBodyDiffusion
3993 __init__(IMP::atom::RigidBodyDiffusion self, _ParticleAdaptor d) -> RigidBodyDiffusion
3995 this = _IMP_atom.new_RigidBodyDiffusion(*args)
3997 self.this.append(this)
3998 except __builtin__.Exception:
4001 def show(self, *args):
4003 show(RigidBodyDiffusion self, _ostream out)
4004 show(RigidBodyDiffusion self)
4006 return _IMP_atom.RigidBodyDiffusion_show(self, *args)
4009 def setup_particle(*args):
4011 setup_particle(Model m, ParticleIndex pi) -> RigidBodyDiffusion
4012 setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
4014 return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
4016 setup_particle = staticmethod(setup_particle)
4019 """get_rotational_diffusion_coefficient(RigidBodyDiffusion self) -> double"""
4020 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient(self)
4023 def set_rotational_diffusion_coefficient(self, d):
4024 """set_rotational_diffusion_coefficient(RigidBodyDiffusion self, double d)"""
4025 return _IMP_atom.RigidBodyDiffusion_set_rotational_diffusion_coefficient(self, d)
4028 def get_is_setup(*args):
4030 get_is_setup(_ParticleAdaptor p) -> bool
4031 get_is_setup(Model m, ParticleIndex p) -> bool
4033 return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
4035 get_is_setup = staticmethod(get_is_setup)
4037 def get_rotational_diffusion_coefficient_key():
4038 """get_rotational_diffusion_coefficient_key() -> FloatKey"""
4039 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
4041 get_rotational_diffusion_coefficient_key = staticmethod(get_rotational_diffusion_coefficient_key)
4043 def add_attribute(self, *args):
4045 add_attribute(RigidBodyDiffusion self, FloatKey k, IMP::Float v, bool opt)
4046 add_attribute(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
4047 add_attribute(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
4048 add_attribute(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
4049 add_attribute(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
4050 add_attribute(RigidBodyDiffusion self, ObjectKey a0, Object a1)
4052 return _IMP_atom.RigidBodyDiffusion_add_attribute(self, *args)
4055 def get_value(self, *args):
4057 get_value(RigidBodyDiffusion self, FloatKey a0) -> IMP::Float
4058 get_value(RigidBodyDiffusion self, IntKey a0) -> IMP::Int
4059 get_value(RigidBodyDiffusion self, StringKey a0) -> IMP::String
4060 get_value(RigidBodyDiffusion self, ParticleIndexKey a0) -> Particle
4061 get_value(RigidBodyDiffusion self, ObjectKey a0) -> Object
4063 return _IMP_atom.RigidBodyDiffusion_get_value(self, *args)
4066 def set_value(self, *args):
4068 set_value(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
4069 set_value(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
4070 set_value(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
4071 set_value(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
4072 set_value(RigidBodyDiffusion self, ObjectKey a0, Object a1)
4074 return _IMP_atom.RigidBodyDiffusion_set_value(self, *args)
4077 def remove_attribute(self, *args):
4079 remove_attribute(RigidBodyDiffusion self, FloatKey a0)
4080 remove_attribute(RigidBodyDiffusion self, IntKey a0)
4081 remove_attribute(RigidBodyDiffusion self, StringKey a0)
4082 remove_attribute(RigidBodyDiffusion self, ParticleIndexKey a0)
4083 remove_attribute(RigidBodyDiffusion self, ObjectKey a0)
4085 return _IMP_atom.RigidBodyDiffusion_remove_attribute(self, *args)
4088 def has_attribute(self, *args):
4090 has_attribute(RigidBodyDiffusion self, FloatKey a0) -> bool
4091 has_attribute(RigidBodyDiffusion self, IntKey a0) -> bool
4092 has_attribute(RigidBodyDiffusion self, StringKey a0) -> bool
4093 has_attribute(RigidBodyDiffusion self, ParticleIndexKey a0) -> bool
4094 has_attribute(RigidBodyDiffusion self, ObjectKey a0) -> bool
4096 return _IMP_atom.RigidBodyDiffusion_has_attribute(self, *args)
4099 def get_derivative(self, a0):
4100 """get_derivative(RigidBodyDiffusion self, FloatKey a0) -> double"""
4101 return _IMP_atom.RigidBodyDiffusion_get_derivative(self, a0)
4105 """get_name(RigidBodyDiffusion self) -> std::string"""
4106 return _IMP_atom.RigidBodyDiffusion_get_name(self)
4109 def clear_caches(self):
4110 """clear_caches(RigidBodyDiffusion self)"""
4111 return _IMP_atom.RigidBodyDiffusion_clear_caches(self)
4114 def set_name(self, a0):
4115 """set_name(RigidBodyDiffusion self, std::string a0)"""
4116 return _IMP_atom.RigidBodyDiffusion_set_name(self, a0)
4120 """set_check_level(RigidBodyDiffusion self, IMP::CheckLevel a0)"""
4121 return _IMP_atom.RigidBodyDiffusion_set_check_level(self, a0)
4124 def add_to_derivative(self, a0, a1, a2):
4125 """add_to_derivative(RigidBodyDiffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4126 return _IMP_atom.RigidBodyDiffusion_add_to_derivative(self, a0, a1, a2)
4129 def set_is_optimized(self, a0, a1):
4130 """set_is_optimized(RigidBodyDiffusion self, FloatKey a0, bool a1)"""
4131 return _IMP_atom.RigidBodyDiffusion_set_is_optimized(self, a0, a1)
4134 def get_is_optimized(self, a0):
4135 """get_is_optimized(RigidBodyDiffusion self, FloatKey a0) -> bool"""
4136 return _IMP_atom.RigidBodyDiffusion_get_is_optimized(self, a0)
4140 """get_check_level(RigidBodyDiffusion self) -> IMP::CheckLevel"""
4141 return _IMP_atom.RigidBodyDiffusion_get_check_level(self)
4144 def __eq__(self, *args):
4146 __eq__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4147 __eq__(RigidBodyDiffusion self, Particle d) -> bool
4149 return _IMP_atom.RigidBodyDiffusion___eq__(self, *args)
4152 def __ne__(self, *args):
4154 __ne__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4155 __ne__(RigidBodyDiffusion self, Particle d) -> bool
4157 return _IMP_atom.RigidBodyDiffusion___ne__(self, *args)
4160 def __le__(self, *args):
4162 __le__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4163 __le__(RigidBodyDiffusion self, Particle d) -> bool
4165 return _IMP_atom.RigidBodyDiffusion___le__(self, *args)
4168 def __lt__(self, *args):
4170 __lt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4171 __lt__(RigidBodyDiffusion self, Particle d) -> bool
4173 return _IMP_atom.RigidBodyDiffusion___lt__(self, *args)
4176 def __ge__(self, *args):
4178 __ge__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4179 __ge__(RigidBodyDiffusion self, Particle d) -> bool
4181 return _IMP_atom.RigidBodyDiffusion___ge__(self, *args)
4184 def __gt__(self, *args):
4186 __gt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4187 __gt__(RigidBodyDiffusion self, Particle d) -> bool
4189 return _IMP_atom.RigidBodyDiffusion___gt__(self, *args)
4193 """__hash__(RigidBodyDiffusion self) -> std::size_t"""
4194 return _IMP_atom.RigidBodyDiffusion___hash__(self)
4198 """__str__(RigidBodyDiffusion self) -> std::string"""
4199 return _IMP_atom.RigidBodyDiffusion___str__(self)
4203 """__repr__(RigidBodyDiffusion self) -> std::string"""
4204 return _IMP_atom.RigidBodyDiffusion___repr__(self)
4206 __swig_destroy__ = _IMP_atom.delete_RigidBodyDiffusion
4207 __del__ =
lambda self:
None
4208 RigidBodyDiffusion_swigregister = _IMP_atom.RigidBodyDiffusion_swigregister
4209 RigidBodyDiffusion_swigregister(RigidBodyDiffusion)
4211 def RigidBodyDiffusion_setup_particle(*args):
4213 setup_particle(Model m, ParticleIndex pi) -> RigidBodyDiffusion
4214 RigidBodyDiffusion_setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
4216 return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
4218 def RigidBodyDiffusion_get_is_setup(*args):
4220 get_is_setup(_ParticleAdaptor p) -> bool
4221 RigidBodyDiffusion_get_is_setup(Model m, ParticleIndex p) -> bool
4223 return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
4225 def RigidBodyDiffusion_get_rotational_diffusion_coefficient_key():
4226 """RigidBodyDiffusion_get_rotational_diffusion_coefficient_key() -> FloatKey"""
4227 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
4230 """Proxy of C++ IMP::atom::TAMDParticle class."""
4232 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4234 def __init__(self, *args):
4236 __init__(IMP::atom::TAMDParticle self) -> TAMDParticle
4237 __init__(IMP::atom::TAMDParticle self, Model m, ParticleIndex id) -> TAMDParticle
4238 __init__(IMP::atom::TAMDParticle self, _ParticleAdaptor d) -> TAMDParticle
4240 this = _IMP_atom.new_TAMDParticle(*args)
4242 self.this.append(this)
4243 except __builtin__.Exception:
4246 def show(self, *args):
4248 show(TAMDParticle self, _ostream out)
4249 show(TAMDParticle self)
4251 return _IMP_atom.TAMDParticle_show(self, *args)
4254 def setup_particle(*args):
4256 setup_particle(Model m, ParticleIndex pi, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4257 setup_particle(_ParticleAdaptor decorator, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4258 setup_particle(Model m, ParticleIndex pi, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4259 setup_particle(_ParticleAdaptor decorator, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4261 return _IMP_atom.TAMDParticle_setup_particle(*args)
4263 setup_particle = staticmethod(setup_particle)
4265 def get_is_setup(*args):
4267 get_is_setup(_ParticleAdaptor p) -> bool
4268 get_is_setup(Model m, ParticleIndex p) -> bool
4270 return _IMP_atom.TAMDParticle_get_is_setup(*args)
4272 get_is_setup = staticmethod(get_is_setup)
4274 def get_reference_particle_index(self):
4275 """get_reference_particle_index(TAMDParticle self) -> ParticleIndex"""
4276 return _IMP_atom.TAMDParticle_get_reference_particle_index(self)
4279 def set_temperature_scale_factor(self, tsf):
4280 """set_temperature_scale_factor(TAMDParticle self, float tsf)"""
4281 return _IMP_atom.TAMDParticle_set_temperature_scale_factor(self, tsf)
4284 def get_temperature_scale_factor(self):
4285 """get_temperature_scale_factor(TAMDParticle self) -> double"""
4286 return _IMP_atom.TAMDParticle_get_temperature_scale_factor(self)
4289 def set_friction_scale_factor(self, tsf):
4290 """set_friction_scale_factor(TAMDParticle self, float tsf)"""
4291 return _IMP_atom.TAMDParticle_set_friction_scale_factor(self, tsf)
4294 def get_friction_scale_factor(self):
4295 """get_friction_scale_factor(TAMDParticle self) -> double"""
4296 return _IMP_atom.TAMDParticle_get_friction_scale_factor(self)
4299 def update_coordinates_from_ref(self):
4300 """update_coordinates_from_ref(TAMDParticle self)"""
4301 return _IMP_atom.TAMDParticle_update_coordinates_from_ref(self)
4304 def get_temperature_scale_factor_key():
4305 """get_temperature_scale_factor_key() -> FloatKey"""
4306 return _IMP_atom.TAMDParticle_get_temperature_scale_factor_key()
4308 get_temperature_scale_factor_key = staticmethod(get_temperature_scale_factor_key)
4310 def get_friction_scale_factor_key():
4311 """get_friction_scale_factor_key() -> FloatKey"""
4312 return _IMP_atom.TAMDParticle_get_friction_scale_factor_key()
4314 get_friction_scale_factor_key = staticmethod(get_friction_scale_factor_key)
4316 def get_reference_particle_index_key():
4317 """get_reference_particle_index_key() -> ParticleIndexKey"""
4318 return _IMP_atom.TAMDParticle_get_reference_particle_index_key()
4320 get_reference_particle_index_key = staticmethod(get_reference_particle_index_key)
4322 def add_attribute(self, *args):
4324 add_attribute(TAMDParticle self, FloatKey k, IMP::Float v, bool opt)
4325 add_attribute(TAMDParticle self, FloatKey a0, IMP::Float a1)
4326 add_attribute(TAMDParticle self, IntKey a0, IMP::Int a1)
4327 add_attribute(TAMDParticle self, StringKey a0, IMP::String a1)
4328 add_attribute(TAMDParticle self, ParticleIndexKey a0, Particle a1)
4329 add_attribute(TAMDParticle self, ObjectKey a0, Object a1)
4331 return _IMP_atom.TAMDParticle_add_attribute(self, *args)
4334 def get_value(self, *args):
4336 get_value(TAMDParticle self, FloatKey a0) -> IMP::Float
4337 get_value(TAMDParticle self, IntKey a0) -> IMP::Int
4338 get_value(TAMDParticle self, StringKey a0) -> IMP::String
4339 get_value(TAMDParticle self, ParticleIndexKey a0) -> Particle
4340 get_value(TAMDParticle self, ObjectKey a0) -> Object
4342 return _IMP_atom.TAMDParticle_get_value(self, *args)
4345 def set_value(self, *args):
4347 set_value(TAMDParticle self, FloatKey a0, IMP::Float a1)
4348 set_value(TAMDParticle self, IntKey a0, IMP::Int a1)
4349 set_value(TAMDParticle self, StringKey a0, IMP::String a1)
4350 set_value(TAMDParticle self, ParticleIndexKey a0, Particle a1)
4351 set_value(TAMDParticle self, ObjectKey a0, Object a1)
4353 return _IMP_atom.TAMDParticle_set_value(self, *args)
4356 def remove_attribute(self, *args):
4358 remove_attribute(TAMDParticle self, FloatKey a0)
4359 remove_attribute(TAMDParticle self, IntKey a0)
4360 remove_attribute(TAMDParticle self, StringKey a0)
4361 remove_attribute(TAMDParticle self, ParticleIndexKey a0)
4362 remove_attribute(TAMDParticle self, ObjectKey a0)
4364 return _IMP_atom.TAMDParticle_remove_attribute(self, *args)
4367 def has_attribute(self, *args):
4369 has_attribute(TAMDParticle self, FloatKey a0) -> bool
4370 has_attribute(TAMDParticle self, IntKey a0) -> bool
4371 has_attribute(TAMDParticle self, StringKey a0) -> bool
4372 has_attribute(TAMDParticle self, ParticleIndexKey a0) -> bool
4373 has_attribute(TAMDParticle self, ObjectKey a0) -> bool
4375 return _IMP_atom.TAMDParticle_has_attribute(self, *args)
4378 def get_derivative(self, a0):
4379 """get_derivative(TAMDParticle self, FloatKey a0) -> double"""
4380 return _IMP_atom.TAMDParticle_get_derivative(self, a0)
4384 """get_name(TAMDParticle self) -> std::string"""
4385 return _IMP_atom.TAMDParticle_get_name(self)
4388 def clear_caches(self):
4389 """clear_caches(TAMDParticle self)"""
4390 return _IMP_atom.TAMDParticle_clear_caches(self)
4393 def set_name(self, a0):
4394 """set_name(TAMDParticle self, std::string a0)"""
4395 return _IMP_atom.TAMDParticle_set_name(self, a0)
4399 """set_check_level(TAMDParticle self, IMP::CheckLevel a0)"""
4400 return _IMP_atom.TAMDParticle_set_check_level(self, a0)
4403 def add_to_derivative(self, a0, a1, a2):
4404 """add_to_derivative(TAMDParticle self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4405 return _IMP_atom.TAMDParticle_add_to_derivative(self, a0, a1, a2)
4408 def set_is_optimized(self, a0, a1):
4409 """set_is_optimized(TAMDParticle self, FloatKey a0, bool a1)"""
4410 return _IMP_atom.TAMDParticle_set_is_optimized(self, a0, a1)
4413 def get_is_optimized(self, a0):
4414 """get_is_optimized(TAMDParticle self, FloatKey a0) -> bool"""
4415 return _IMP_atom.TAMDParticle_get_is_optimized(self, a0)
4419 """get_check_level(TAMDParticle self) -> IMP::CheckLevel"""
4420 return _IMP_atom.TAMDParticle_get_check_level(self)
4423 def __eq__(self, *args):
4425 __eq__(TAMDParticle self, TAMDParticle o) -> bool
4426 __eq__(TAMDParticle self, Particle d) -> bool
4428 return _IMP_atom.TAMDParticle___eq__(self, *args)
4431 def __ne__(self, *args):
4433 __ne__(TAMDParticle self, TAMDParticle o) -> bool
4434 __ne__(TAMDParticle self, Particle d) -> bool
4436 return _IMP_atom.TAMDParticle___ne__(self, *args)
4439 def __le__(self, *args):
4441 __le__(TAMDParticle self, TAMDParticle o) -> bool
4442 __le__(TAMDParticle self, Particle d) -> bool
4444 return _IMP_atom.TAMDParticle___le__(self, *args)
4447 def __lt__(self, *args):
4449 __lt__(TAMDParticle self, TAMDParticle o) -> bool
4450 __lt__(TAMDParticle self, Particle d) -> bool
4452 return _IMP_atom.TAMDParticle___lt__(self, *args)
4455 def __ge__(self, *args):
4457 __ge__(TAMDParticle self, TAMDParticle o) -> bool
4458 __ge__(TAMDParticle self, Particle d) -> bool
4460 return _IMP_atom.TAMDParticle___ge__(self, *args)
4463 def __gt__(self, *args):
4465 __gt__(TAMDParticle self, TAMDParticle o) -> bool
4466 __gt__(TAMDParticle self, Particle d) -> bool
4468 return _IMP_atom.TAMDParticle___gt__(self, *args)
4472 """__hash__(TAMDParticle self) -> std::size_t"""
4473 return _IMP_atom.TAMDParticle___hash__(self)
4477 """__str__(TAMDParticle self) -> std::string"""
4478 return _IMP_atom.TAMDParticle___str__(self)
4482 """__repr__(TAMDParticle self) -> std::string"""
4483 return _IMP_atom.TAMDParticle___repr__(self)
4485 __swig_destroy__ = _IMP_atom.delete_TAMDParticle
4486 __del__ =
lambda self:
None
4487 TAMDParticle_swigregister = _IMP_atom.TAMDParticle_swigregister
4488 TAMDParticle_swigregister(TAMDParticle)
4490 def TAMDParticle_setup_particle(*args):
4492 setup_particle(Model m, ParticleIndex pi, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4493 setup_particle(_ParticleAdaptor decorator, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4494 setup_particle(Model m, ParticleIndex pi, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4495 TAMDParticle_setup_particle(_ParticleAdaptor decorator, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4497 return _IMP_atom.TAMDParticle_setup_particle(*args)
4499 def TAMDParticle_get_is_setup(*args):
4501 get_is_setup(_ParticleAdaptor p) -> bool
4502 TAMDParticle_get_is_setup(Model m, ParticleIndex p) -> bool
4504 return _IMP_atom.TAMDParticle_get_is_setup(*args)
4506 def TAMDParticle_get_temperature_scale_factor_key():
4507 """TAMDParticle_get_temperature_scale_factor_key() -> FloatKey"""
4508 return _IMP_atom.TAMDParticle_get_temperature_scale_factor_key()
4510 def TAMDParticle_get_friction_scale_factor_key():
4511 """TAMDParticle_get_friction_scale_factor_key() -> FloatKey"""
4512 return _IMP_atom.TAMDParticle_get_friction_scale_factor_key()
4514 def TAMDParticle_get_reference_particle_index_key():
4515 """TAMDParticle_get_reference_particle_index_key() -> ParticleIndexKey"""
4516 return _IMP_atom.TAMDParticle_get_reference_particle_index_key()
4518 class Chain(Hierarchy):
4519 """Proxy of C++ IMP::atom::Chain class."""
4521 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4523 def __init__(self, *args):
4525 __init__(IMP::atom::Chain self) -> Chain
4526 __init__(IMP::atom::Chain self, Model m, ParticleIndex id) -> Chain
4527 __init__(IMP::atom::Chain self, _ParticleAdaptor d) -> Chain
4529 this = _IMP_atom.new_Chain(*args)
4531 self.this.append(this)
4532 except __builtin__.Exception:
4535 def show(self, *args):
4537 show(Chain self, _ostream out)
4540 return _IMP_atom.Chain_show(self, *args)
4543 def setup_particle(*args):
4545 setup_particle(Model m, ParticleIndex pi, std::string id) -> Chain
4546 setup_particle(_ParticleAdaptor decorator, std::string id) -> Chain
4547 setup_particle(Model m, ParticleIndex pi, char id) -> Chain
4548 setup_particle(_ParticleAdaptor decorator, char id) -> Chain
4549 setup_particle(Model m, ParticleIndex pi, Chain other) -> Chain
4550 setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
4552 return _IMP_atom.Chain_setup_particle(*args)
4554 setup_particle = staticmethod(setup_particle)
4556 def get_is_setup(*args):
4558 get_is_setup(_ParticleAdaptor p) -> bool
4559 get_is_setup(Model m, ParticleIndex pi) -> bool
4561 return _IMP_atom.Chain_get_is_setup(*args)
4563 get_is_setup = staticmethod(get_is_setup)
4566 """get_id(Chain self) -> std::string"""
4567 return _IMP_atom.Chain_get_id(self)
4570 def set_id(self, c):
4571 """set_id(Chain self, std::string c)"""
4572 return _IMP_atom.Chain_set_id(self, c)
4575 def get_sequence(self):
4576 """get_sequence(Chain self) -> std::string"""
4577 return _IMP_atom.Chain_get_sequence(self)
4580 def set_sequence(self, sequence):
4581 """set_sequence(Chain self, std::string sequence)"""
4582 return _IMP_atom.Chain_set_sequence(self, sequence)
4585 def get_chain_type(self):
4586 """get_chain_type(Chain self) -> ChainType"""
4587 return _IMP_atom.Chain_get_chain_type(self)
4590 def set_chain_type(self, t):
4591 """set_chain_type(Chain self, ChainType t)"""
4592 return _IMP_atom.Chain_set_chain_type(self, t)
4596 """get_id_key() -> StringKey"""
4597 return _IMP_atom.Chain_get_id_key()
4599 get_id_key = staticmethod(get_id_key)
4601 def get_sequence_key():
4602 """get_sequence_key() -> StringKey"""
4603 return _IMP_atom.Chain_get_sequence_key()
4605 get_sequence_key = staticmethod(get_sequence_key)
4607 def get_chain_type_key():
4608 """get_chain_type_key() -> IntKey"""
4609 return _IMP_atom.Chain_get_chain_type_key()
4611 get_chain_type_key = staticmethod(get_chain_type_key)
4613 def add_attribute(self, *args):
4615 add_attribute(Chain self, FloatKey k, IMP::Float v, bool opt)
4616 add_attribute(Chain self, FloatKey a0, IMP::Float a1)
4617 add_attribute(Chain self, IntKey a0, IMP::Int a1)
4618 add_attribute(Chain self, StringKey a0, IMP::String a1)
4619 add_attribute(Chain self, ParticleIndexKey a0, Particle a1)
4620 add_attribute(Chain self, ObjectKey a0, Object a1)
4622 return _IMP_atom.Chain_add_attribute(self, *args)
4625 def get_value(self, *args):
4627 get_value(Chain self, FloatKey a0) -> IMP::Float
4628 get_value(Chain self, IntKey a0) -> IMP::Int
4629 get_value(Chain self, StringKey a0) -> IMP::String
4630 get_value(Chain self, ParticleIndexKey a0) -> Particle
4631 get_value(Chain self, ObjectKey a0) -> Object
4633 return _IMP_atom.Chain_get_value(self, *args)
4636 def set_value(self, *args):
4638 set_value(Chain self, FloatKey a0, IMP::Float a1)
4639 set_value(Chain self, IntKey a0, IMP::Int a1)
4640 set_value(Chain self, StringKey a0, IMP::String a1)
4641 set_value(Chain self, ParticleIndexKey a0, Particle a1)
4642 set_value(Chain self, ObjectKey a0, Object a1)
4644 return _IMP_atom.Chain_set_value(self, *args)
4647 def remove_attribute(self, *args):
4649 remove_attribute(Chain self, FloatKey a0)
4650 remove_attribute(Chain self, IntKey a0)
4651 remove_attribute(Chain self, StringKey a0)
4652 remove_attribute(Chain self, ParticleIndexKey a0)
4653 remove_attribute(Chain self, ObjectKey a0)
4655 return _IMP_atom.Chain_remove_attribute(self, *args)
4658 def has_attribute(self, *args):
4660 has_attribute(Chain self, FloatKey a0) -> bool
4661 has_attribute(Chain self, IntKey a0) -> bool
4662 has_attribute(Chain self, StringKey a0) -> bool
4663 has_attribute(Chain self, ParticleIndexKey a0) -> bool
4664 has_attribute(Chain self, ObjectKey a0) -> bool
4666 return _IMP_atom.Chain_has_attribute(self, *args)
4669 def get_derivative(self, a0):
4670 """get_derivative(Chain self, FloatKey a0) -> double"""
4671 return _IMP_atom.Chain_get_derivative(self, a0)
4675 """get_name(Chain self) -> std::string"""
4676 return _IMP_atom.Chain_get_name(self)
4679 def clear_caches(self):
4680 """clear_caches(Chain self)"""
4681 return _IMP_atom.Chain_clear_caches(self)
4684 def set_name(self, a0):
4685 """set_name(Chain self, std::string a0)"""
4686 return _IMP_atom.Chain_set_name(self, a0)
4690 """set_check_level(Chain self, IMP::CheckLevel a0)"""
4691 return _IMP_atom.Chain_set_check_level(self, a0)
4694 def add_to_derivative(self, a0, a1, a2):
4695 """add_to_derivative(Chain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4696 return _IMP_atom.Chain_add_to_derivative(self, a0, a1, a2)
4699 def set_is_optimized(self, a0, a1):
4700 """set_is_optimized(Chain self, FloatKey a0, bool a1)"""
4701 return _IMP_atom.Chain_set_is_optimized(self, a0, a1)
4704 def get_is_optimized(self, a0):
4705 """get_is_optimized(Chain self, FloatKey a0) -> bool"""
4706 return _IMP_atom.Chain_get_is_optimized(self, a0)
4710 """get_check_level(Chain self) -> IMP::CheckLevel"""
4711 return _IMP_atom.Chain_get_check_level(self)
4714 def __eq__(self, *args):
4716 __eq__(Chain self, Chain o) -> bool
4717 __eq__(Chain self, Particle d) -> bool
4719 return _IMP_atom.Chain___eq__(self, *args)
4722 def __ne__(self, *args):
4724 __ne__(Chain self, Chain o) -> bool
4725 __ne__(Chain self, Particle d) -> bool
4727 return _IMP_atom.Chain___ne__(self, *args)
4730 def __le__(self, *args):
4732 __le__(Chain self, Chain o) -> bool
4733 __le__(Chain self, Particle d) -> bool
4735 return _IMP_atom.Chain___le__(self, *args)
4738 def __lt__(self, *args):
4740 __lt__(Chain self, Chain o) -> bool
4741 __lt__(Chain self, Particle d) -> bool
4743 return _IMP_atom.Chain___lt__(self, *args)
4746 def __ge__(self, *args):
4748 __ge__(Chain self, Chain o) -> bool
4749 __ge__(Chain self, Particle d) -> bool
4751 return _IMP_atom.Chain___ge__(self, *args)
4754 def __gt__(self, *args):
4756 __gt__(Chain self, Chain o) -> bool
4757 __gt__(Chain self, Particle d) -> bool
4759 return _IMP_atom.Chain___gt__(self, *args)
4763 """__hash__(Chain self) -> std::size_t"""
4764 return _IMP_atom.Chain___hash__(self)
4768 """__str__(Chain self) -> std::string"""
4769 return _IMP_atom.Chain___str__(self)
4773 """__repr__(Chain self) -> std::string"""
4774 return _IMP_atom.Chain___repr__(self)
4776 __swig_destroy__ = _IMP_atom.delete_Chain
4777 __del__ =
lambda self:
None
4778 Chain_swigregister = _IMP_atom.Chain_swigregister
4779 Chain_swigregister(Chain)
4780 cvar = _IMP_atom.cvar
4781 UnknownChainType = cvar.UnknownChainType
4782 DPolypeptide = cvar.DPolypeptide
4783 LPolypeptide = cvar.LPolypeptide
4784 Polydeoxyribonucleotide = cvar.Polydeoxyribonucleotide
4785 Polyribonucleotide = cvar.Polyribonucleotide
4786 DPolysaccharide = cvar.DPolysaccharide
4787 LPolysaccharide = cvar.LPolysaccharide
4788 Protein = cvar.Protein
4792 def Chain_setup_particle(*args):
4794 setup_particle(Model m, ParticleIndex pi, std::string id) -> Chain
4795 setup_particle(_ParticleAdaptor decorator, std::string id) -> Chain
4796 setup_particle(Model m, ParticleIndex pi, char id) -> Chain
4797 setup_particle(_ParticleAdaptor decorator, char id) -> Chain
4798 setup_particle(Model m, ParticleIndex pi, Chain other) -> Chain
4799 Chain_setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
4801 return _IMP_atom.Chain_setup_particle(*args)
4803 def Chain_get_is_setup(*args):
4805 get_is_setup(_ParticleAdaptor p) -> bool
4806 Chain_get_is_setup(Model m, ParticleIndex pi) -> bool
4808 return _IMP_atom.Chain_get_is_setup(*args)
4810 def Chain_get_id_key():
4811 """Chain_get_id_key() -> StringKey"""
4812 return _IMP_atom.Chain_get_id_key()
4814 def Chain_get_sequence_key():
4815 """Chain_get_sequence_key() -> StringKey"""
4816 return _IMP_atom.Chain_get_sequence_key()
4818 def Chain_get_chain_type_key():
4819 """Chain_get_chain_type_key() -> IntKey"""
4820 return _IMP_atom.Chain_get_chain_type_key()
4824 """get_chain(Hierarchy h) -> Chain"""
4825 return _IMP_atom.get_chain(h)
4828 """get_chain_id(Hierarchy h) -> std::string"""
4829 return _IMP_atom.get_chain_id(h)
4831 """Proxy of C++ IMP::atom::Charged class."""
4833 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4835 def __init__(self, *args):
4837 __init__(IMP::atom::Charged self) -> Charged
4838 __init__(IMP::atom::Charged self, Model m, ParticleIndex id) -> Charged
4839 __init__(IMP::atom::Charged self, _ParticleAdaptor d) -> Charged
4841 this = _IMP_atom.new_Charged(*args)
4843 self.this.append(this)
4844 except __builtin__.Exception:
4847 def show(self, *args):
4849 show(Charged self, _ostream out)
4852 return _IMP_atom.Charged_show(self, *args)
4855 def setup_particle(*args):
4857 setup_particle(Model m, ParticleIndex pi, IMP::Float charge) -> Charged
4858 setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
4859 setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
4860 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
4862 return _IMP_atom.Charged_setup_particle(*args)
4864 setup_particle = staticmethod(setup_particle)
4866 def get_charge(self):
4867 """get_charge(Charged self) -> IMP::Float"""
4868 return _IMP_atom.Charged_get_charge(self)
4871 def set_charge(self, t):
4872 """set_charge(Charged self, IMP::Float t)"""
4873 return _IMP_atom.Charged_set_charge(self, t)
4876 def get_is_setup(*args):
4878 get_is_setup(_ParticleAdaptor p) -> bool
4879 get_is_setup(Model m, ParticleIndex pi) -> bool
4881 return _IMP_atom.Charged_get_is_setup(*args)
4883 get_is_setup = staticmethod(get_is_setup)
4885 def get_charge_key():
4886 """get_charge_key() -> FloatKey"""
4887 return _IMP_atom.Charged_get_charge_key()
4889 get_charge_key = staticmethod(get_charge_key)
4891 def add_attribute(self, *args):
4893 add_attribute(Charged self, FloatKey k, IMP::Float v, bool opt)
4894 add_attribute(Charged self, FloatKey a0, IMP::Float a1)
4895 add_attribute(Charged self, IntKey a0, IMP::Int a1)
4896 add_attribute(Charged self, StringKey a0, IMP::String a1)
4897 add_attribute(Charged self, ParticleIndexKey a0, Particle a1)
4898 add_attribute(Charged self, ObjectKey a0, Object a1)
4900 return _IMP_atom.Charged_add_attribute(self, *args)
4903 def get_value(self, *args):
4905 get_value(Charged self, FloatKey a0) -> IMP::Float
4906 get_value(Charged self, IntKey a0) -> IMP::Int
4907 get_value(Charged self, StringKey a0) -> IMP::String
4908 get_value(Charged self, ParticleIndexKey a0) -> Particle
4909 get_value(Charged self, ObjectKey a0) -> Object
4911 return _IMP_atom.Charged_get_value(self, *args)
4914 def set_value(self, *args):
4916 set_value(Charged self, FloatKey a0, IMP::Float a1)
4917 set_value(Charged self, IntKey a0, IMP::Int a1)
4918 set_value(Charged self, StringKey a0, IMP::String a1)
4919 set_value(Charged self, ParticleIndexKey a0, Particle a1)
4920 set_value(Charged self, ObjectKey a0, Object a1)
4922 return _IMP_atom.Charged_set_value(self, *args)
4925 def remove_attribute(self, *args):
4927 remove_attribute(Charged self, FloatKey a0)
4928 remove_attribute(Charged self, IntKey a0)
4929 remove_attribute(Charged self, StringKey a0)
4930 remove_attribute(Charged self, ParticleIndexKey a0)
4931 remove_attribute(Charged self, ObjectKey a0)
4933 return _IMP_atom.Charged_remove_attribute(self, *args)
4936 def has_attribute(self, *args):
4938 has_attribute(Charged self, FloatKey a0) -> bool
4939 has_attribute(Charged self, IntKey a0) -> bool
4940 has_attribute(Charged self, StringKey a0) -> bool
4941 has_attribute(Charged self, ParticleIndexKey a0) -> bool
4942 has_attribute(Charged self, ObjectKey a0) -> bool
4944 return _IMP_atom.Charged_has_attribute(self, *args)
4947 def get_derivative(self, a0):
4948 """get_derivative(Charged self, FloatKey a0) -> double"""
4949 return _IMP_atom.Charged_get_derivative(self, a0)
4953 """get_name(Charged self) -> std::string"""
4954 return _IMP_atom.Charged_get_name(self)
4957 def clear_caches(self):
4958 """clear_caches(Charged self)"""
4959 return _IMP_atom.Charged_clear_caches(self)
4962 def set_name(self, a0):
4963 """set_name(Charged self, std::string a0)"""
4964 return _IMP_atom.Charged_set_name(self, a0)
4968 """set_check_level(Charged self, IMP::CheckLevel a0)"""
4969 return _IMP_atom.Charged_set_check_level(self, a0)
4972 def add_to_derivative(self, a0, a1, a2):
4973 """add_to_derivative(Charged self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4974 return _IMP_atom.Charged_add_to_derivative(self, a0, a1, a2)
4977 def set_is_optimized(self, a0, a1):
4978 """set_is_optimized(Charged self, FloatKey a0, bool a1)"""
4979 return _IMP_atom.Charged_set_is_optimized(self, a0, a1)
4982 def get_is_optimized(self, a0):
4983 """get_is_optimized(Charged self, FloatKey a0) -> bool"""
4984 return _IMP_atom.Charged_get_is_optimized(self, a0)
4988 """get_check_level(Charged self) -> IMP::CheckLevel"""
4989 return _IMP_atom.Charged_get_check_level(self)
4992 def __eq__(self, *args):
4994 __eq__(Charged self, Charged o) -> bool
4995 __eq__(Charged self, Particle d) -> bool
4997 return _IMP_atom.Charged___eq__(self, *args)
5000 def __ne__(self, *args):
5002 __ne__(Charged self, Charged o) -> bool
5003 __ne__(Charged self, Particle d) -> bool
5005 return _IMP_atom.Charged___ne__(self, *args)
5008 def __le__(self, *args):
5010 __le__(Charged self, Charged o) -> bool
5011 __le__(Charged self, Particle d) -> bool
5013 return _IMP_atom.Charged___le__(self, *args)
5016 def __lt__(self, *args):
5018 __lt__(Charged self, Charged o) -> bool
5019 __lt__(Charged self, Particle d) -> bool
5021 return _IMP_atom.Charged___lt__(self, *args)
5024 def __ge__(self, *args):
5026 __ge__(Charged self, Charged o) -> bool
5027 __ge__(Charged self, Particle d) -> bool
5029 return _IMP_atom.Charged___ge__(self, *args)
5032 def __gt__(self, *args):
5034 __gt__(Charged self, Charged o) -> bool
5035 __gt__(Charged self, Particle d) -> bool
5037 return _IMP_atom.Charged___gt__(self, *args)
5041 """__hash__(Charged self) -> std::size_t"""
5042 return _IMP_atom.Charged___hash__(self)
5046 """__str__(Charged self) -> std::string"""
5047 return _IMP_atom.Charged___str__(self)
5051 """__repr__(Charged self) -> std::string"""
5052 return _IMP_atom.Charged___repr__(self)
5054 __swig_destroy__ = _IMP_atom.delete_Charged
5055 __del__ =
lambda self:
None
5056 Charged_swigregister = _IMP_atom.Charged_swigregister
5057 Charged_swigregister(Charged)
5059 def Charged_setup_particle(*args):
5061 setup_particle(Model m, ParticleIndex pi, IMP::Float charge) -> Charged
5062 setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
5063 setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
5064 Charged_setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
5066 return _IMP_atom.Charged_setup_particle(*args)
5068 def Charged_get_is_setup(*args):
5070 get_is_setup(_ParticleAdaptor p) -> bool
5071 Charged_get_is_setup(Model m, ParticleIndex pi) -> bool
5073 return _IMP_atom.Charged_get_is_setup(*args)
5075 def Charged_get_charge_key():
5076 """Charged_get_charge_key() -> FloatKey"""
5077 return _IMP_atom.Charged_get_charge_key()
5080 """Proxy of C++ IMP::atom::CoulombPairScore class."""
5082 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5084 def __init__(self, f):
5085 """__init__(IMP::atom::CoulombPairScore self, SmoothingFunction f) -> CoulombPairScore"""
5086 this = _IMP_atom.new_CoulombPairScore(f)
5088 self.this.append(this)
5089 except __builtin__.Exception:
5092 def set_relative_dielectric(self, relative_dielectric):
5093 """set_relative_dielectric(CoulombPairScore self, double relative_dielectric)"""
5094 return _IMP_atom.CoulombPairScore_set_relative_dielectric(self, relative_dielectric)
5097 def get_relative_dielectric(self):
5098 """get_relative_dielectric(CoulombPairScore self) -> double"""
5099 return _IMP_atom.CoulombPairScore_get_relative_dielectric(self)
5102 def do_get_inputs(self, m, pis):
5103 """do_get_inputs(CoulombPairScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
5104 return _IMP_atom.CoulombPairScore_do_get_inputs(self, m, pis)
5107 def get_version_info(self):
5108 """get_version_info(CoulombPairScore self) -> VersionInfo"""
5109 return _IMP_atom.CoulombPairScore_get_version_info(self)
5113 """__str__(CoulombPairScore self) -> std::string"""
5114 return _IMP_atom.CoulombPairScore___str__(self)
5118 """__repr__(CoulombPairScore self) -> std::string"""
5119 return _IMP_atom.CoulombPairScore___repr__(self)
5124 return _object_cast_to_CoulombPairScore(o)
5126 CoulombPairScore_swigregister = _IMP_atom.CoulombPairScore_swigregister
5127 CoulombPairScore_swigregister(CoulombPairScore)
5129 class Domain(Hierarchy):
5130 """Proxy of C++ IMP::atom::Domain class."""
5132 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5134 def set_index_range(self, ir):
5135 """set_index_range(Domain self, IMP::IntRange ir)"""
5136 return _IMP_atom.Domain_set_index_range(self, ir)
5139 def get_index_range(self):
5140 """get_index_range(Domain self) -> IMP::IntRange"""
5141 return _IMP_atom.Domain_get_index_range(self)
5144 def __init__(self, *args):
5146 __init__(IMP::atom::Domain self) -> Domain
5147 __init__(IMP::atom::Domain self, Model m, ParticleIndex id) -> Domain
5148 __init__(IMP::atom::Domain self, _ParticleAdaptor d) -> Domain
5150 this = _IMP_atom.new_Domain(*args)
5152 self.this.append(this)
5153 except __builtin__.Exception:
5156 def get_is_setup(*args):
5158 get_is_setup(Model m, ParticleIndex pi) -> bool
5159 get_is_setup(_ParticleAdaptor p) -> bool
5161 return _IMP_atom.Domain_get_is_setup(*args)
5163 get_is_setup = staticmethod(get_is_setup)
5165 def show(self, *args):
5167 show(Domain self, _ostream out)
5170 return _IMP_atom.Domain_show(self, *args)
5173 def setup_particle(*args):
5175 setup_particle(Model m, ParticleIndex pi, Domain other) -> Domain
5176 setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
5177 setup_particle(Model m, ParticleIndex pi, IMP::IntRange residues) -> Domain
5178 setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
5180 return _IMP_atom.Domain_setup_particle(*args)
5182 setup_particle = staticmethod(setup_particle)
5184 def add_attribute(self, *args):
5186 add_attribute(Domain self, FloatKey k, IMP::Float v, bool opt)
5187 add_attribute(Domain self, FloatKey a0, IMP::Float a1)
5188 add_attribute(Domain self, IntKey a0, IMP::Int a1)
5189 add_attribute(Domain self, StringKey a0, IMP::String a1)
5190 add_attribute(Domain self, ParticleIndexKey a0, Particle a1)
5191 add_attribute(Domain self, ObjectKey a0, Object a1)
5193 return _IMP_atom.Domain_add_attribute(self, *args)
5196 def get_value(self, *args):
5198 get_value(Domain self, FloatKey a0) -> IMP::Float
5199 get_value(Domain self, IntKey a0) -> IMP::Int
5200 get_value(Domain self, StringKey a0) -> IMP::String
5201 get_value(Domain self, ParticleIndexKey a0) -> Particle
5202 get_value(Domain self, ObjectKey a0) -> Object
5204 return _IMP_atom.Domain_get_value(self, *args)
5207 def set_value(self, *args):
5209 set_value(Domain self, FloatKey a0, IMP::Float a1)
5210 set_value(Domain self, IntKey a0, IMP::Int a1)
5211 set_value(Domain self, StringKey a0, IMP::String a1)
5212 set_value(Domain self, ParticleIndexKey a0, Particle a1)
5213 set_value(Domain self, ObjectKey a0, Object a1)
5215 return _IMP_atom.Domain_set_value(self, *args)
5218 def remove_attribute(self, *args):
5220 remove_attribute(Domain self, FloatKey a0)
5221 remove_attribute(Domain self, IntKey a0)
5222 remove_attribute(Domain self, StringKey a0)
5223 remove_attribute(Domain self, ParticleIndexKey a0)
5224 remove_attribute(Domain self, ObjectKey a0)
5226 return _IMP_atom.Domain_remove_attribute(self, *args)
5229 def has_attribute(self, *args):
5231 has_attribute(Domain self, FloatKey a0) -> bool
5232 has_attribute(Domain self, IntKey a0) -> bool
5233 has_attribute(Domain self, StringKey a0) -> bool
5234 has_attribute(Domain self, ParticleIndexKey a0) -> bool
5235 has_attribute(Domain self, ObjectKey a0) -> bool
5237 return _IMP_atom.Domain_has_attribute(self, *args)
5240 def get_derivative(self, a0):
5241 """get_derivative(Domain self, FloatKey a0) -> double"""
5242 return _IMP_atom.Domain_get_derivative(self, a0)
5246 """get_name(Domain self) -> std::string"""
5247 return _IMP_atom.Domain_get_name(self)
5250 def clear_caches(self):
5251 """clear_caches(Domain self)"""
5252 return _IMP_atom.Domain_clear_caches(self)
5255 def set_name(self, a0):
5256 """set_name(Domain self, std::string a0)"""
5257 return _IMP_atom.Domain_set_name(self, a0)
5261 """set_check_level(Domain self, IMP::CheckLevel a0)"""
5262 return _IMP_atom.Domain_set_check_level(self, a0)
5265 def add_to_derivative(self, a0, a1, a2):
5266 """add_to_derivative(Domain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5267 return _IMP_atom.Domain_add_to_derivative(self, a0, a1, a2)
5270 def set_is_optimized(self, a0, a1):
5271 """set_is_optimized(Domain self, FloatKey a0, bool a1)"""
5272 return _IMP_atom.Domain_set_is_optimized(self, a0, a1)
5275 def get_is_optimized(self, a0):
5276 """get_is_optimized(Domain self, FloatKey a0) -> bool"""
5277 return _IMP_atom.Domain_get_is_optimized(self, a0)
5281 """get_check_level(Domain self) -> IMP::CheckLevel"""
5282 return _IMP_atom.Domain_get_check_level(self)
5285 def __eq__(self, *args):
5287 __eq__(Domain self, Domain o) -> bool
5288 __eq__(Domain self, Particle d) -> bool
5290 return _IMP_atom.Domain___eq__(self, *args)
5293 def __ne__(self, *args):
5295 __ne__(Domain self, Domain o) -> bool
5296 __ne__(Domain self, Particle d) -> bool
5298 return _IMP_atom.Domain___ne__(self, *args)
5301 def __le__(self, *args):
5303 __le__(Domain self, Domain o) -> bool
5304 __le__(Domain self, Particle d) -> bool
5306 return _IMP_atom.Domain___le__(self, *args)
5309 def __lt__(self, *args):
5311 __lt__(Domain self, Domain o) -> bool
5312 __lt__(Domain self, Particle d) -> bool
5314 return _IMP_atom.Domain___lt__(self, *args)
5317 def __ge__(self, *args):
5319 __ge__(Domain self, Domain o) -> bool
5320 __ge__(Domain self, Particle d) -> bool
5322 return _IMP_atom.Domain___ge__(self, *args)
5325 def __gt__(self, *args):
5327 __gt__(Domain self, Domain o) -> bool
5328 __gt__(Domain self, Particle d) -> bool
5330 return _IMP_atom.Domain___gt__(self, *args)
5334 """__hash__(Domain self) -> std::size_t"""
5335 return _IMP_atom.Domain___hash__(self)
5339 """__str__(Domain self) -> std::string"""
5340 return _IMP_atom.Domain___str__(self)
5344 """__repr__(Domain self) -> std::string"""
5345 return _IMP_atom.Domain___repr__(self)
5347 __swig_destroy__ = _IMP_atom.delete_Domain
5348 __del__ =
lambda self:
None
5349 Domain_swigregister = _IMP_atom.Domain_swigregister
5350 Domain_swigregister(Domain)
5352 def Domain_get_is_setup(*args):
5354 get_is_setup(Model m, ParticleIndex pi) -> bool
5355 Domain_get_is_setup(_ParticleAdaptor p) -> bool
5357 return _IMP_atom.Domain_get_is_setup(*args)
5359 def Domain_setup_particle(*args):
5361 setup_particle(Model m, ParticleIndex pi, Domain other) -> Domain
5362 setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
5363 setup_particle(Model m, ParticleIndex pi, IMP::IntRange residues) -> Domain
5364 Domain_setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
5366 return _IMP_atom.Domain_setup_particle(*args)
5369 """Proxy of C++ IMP::atom::LennardJones class."""
5371 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5373 def __init__(self, *args):
5375 __init__(IMP::atom::LennardJones self) -> LennardJones
5376 __init__(IMP::atom::LennardJones self, Model m, ParticleIndex id) -> LennardJones
5377 __init__(IMP::atom::LennardJones self, _ParticleAdaptor d) -> LennardJones
5379 this = _IMP_atom.new_LennardJones(*args)
5381 self.this.append(this)
5382 except __builtin__.Exception:
5385 def show(self, *args):
5387 show(LennardJones self, _ostream out)
5388 show(LennardJones self)
5390 return _IMP_atom.LennardJones_show(self, *args)
5393 def setup_particle(*args):
5395 setup_particle(Model m, ParticleIndex pi) -> LennardJones
5396 setup_particle(_ParticleAdaptor decorator) -> LennardJones
5397 setup_particle(Model m, ParticleIndex pi, IMP::Float well_depth) -> LennardJones
5398 setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
5400 return _IMP_atom.LennardJones_setup_particle(*args)
5402 setup_particle = staticmethod(setup_particle)
5404 def get_well_depth(self):
5405 """get_well_depth(LennardJones self) -> IMP::Float"""
5406 return _IMP_atom.LennardJones_get_well_depth(self)
5409 def set_well_depth(self, well_depth):
5410 """set_well_depth(LennardJones self, IMP::Float well_depth)"""
5411 return _IMP_atom.LennardJones_set_well_depth(self, well_depth)
5414 def get_is_setup(*args):
5416 get_is_setup(_ParticleAdaptor p) -> bool
5417 get_is_setup(Model m, ParticleIndex pi) -> bool
5419 return _IMP_atom.LennardJones_get_is_setup(*args)
5421 get_is_setup = staticmethod(get_is_setup)
5423 def get_well_depth_key():
5424 """get_well_depth_key() -> FloatKey"""
5425 return _IMP_atom.LennardJones_get_well_depth_key()
5427 get_well_depth_key = staticmethod(get_well_depth_key)
5429 def add_attribute(self, *args):
5431 add_attribute(LennardJones self, FloatKey k, IMP::Float v, bool opt)
5432 add_attribute(LennardJones self, FloatKey a0, IMP::Float a1)
5433 add_attribute(LennardJones self, IntKey a0, IMP::Int a1)
5434 add_attribute(LennardJones self, StringKey a0, IMP::String a1)
5435 add_attribute(LennardJones self, ParticleIndexKey a0, Particle a1)
5436 add_attribute(LennardJones self, ObjectKey a0, Object a1)
5438 return _IMP_atom.LennardJones_add_attribute(self, *args)
5441 def get_value(self, *args):
5443 get_value(LennardJones self, FloatKey a0) -> IMP::Float
5444 get_value(LennardJones self, IntKey a0) -> IMP::Int
5445 get_value(LennardJones self, StringKey a0) -> IMP::String
5446 get_value(LennardJones self, ParticleIndexKey a0) -> Particle
5447 get_value(LennardJones self, ObjectKey a0) -> Object
5449 return _IMP_atom.LennardJones_get_value(self, *args)
5452 def set_value(self, *args):
5454 set_value(LennardJones self, FloatKey a0, IMP::Float a1)
5455 set_value(LennardJones self, IntKey a0, IMP::Int a1)
5456 set_value(LennardJones self, StringKey a0, IMP::String a1)
5457 set_value(LennardJones self, ParticleIndexKey a0, Particle a1)
5458 set_value(LennardJones self, ObjectKey a0, Object a1)
5460 return _IMP_atom.LennardJones_set_value(self, *args)
5463 def remove_attribute(self, *args):
5465 remove_attribute(LennardJones self, FloatKey a0)
5466 remove_attribute(LennardJones self, IntKey a0)
5467 remove_attribute(LennardJones self, StringKey a0)
5468 remove_attribute(LennardJones self, ParticleIndexKey a0)
5469 remove_attribute(LennardJones self, ObjectKey a0)
5471 return _IMP_atom.LennardJones_remove_attribute(self, *args)
5474 def has_attribute(self, *args):
5476 has_attribute(LennardJones self, FloatKey a0) -> bool
5477 has_attribute(LennardJones self, IntKey a0) -> bool
5478 has_attribute(LennardJones self, StringKey a0) -> bool
5479 has_attribute(LennardJones self, ParticleIndexKey a0) -> bool
5480 has_attribute(LennardJones self, ObjectKey a0) -> bool
5482 return _IMP_atom.LennardJones_has_attribute(self, *args)
5485 def get_derivative(self, a0):
5486 """get_derivative(LennardJones self, FloatKey a0) -> double"""
5487 return _IMP_atom.LennardJones_get_derivative(self, a0)
5491 """get_name(LennardJones self) -> std::string"""
5492 return _IMP_atom.LennardJones_get_name(self)
5495 def clear_caches(self):
5496 """clear_caches(LennardJones self)"""
5497 return _IMP_atom.LennardJones_clear_caches(self)
5500 def set_name(self, a0):
5501 """set_name(LennardJones self, std::string a0)"""
5502 return _IMP_atom.LennardJones_set_name(self, a0)
5506 """set_check_level(LennardJones self, IMP::CheckLevel a0)"""
5507 return _IMP_atom.LennardJones_set_check_level(self, a0)
5510 def add_to_derivative(self, a0, a1, a2):
5511 """add_to_derivative(LennardJones self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5512 return _IMP_atom.LennardJones_add_to_derivative(self, a0, a1, a2)
5515 def set_is_optimized(self, a0, a1):
5516 """set_is_optimized(LennardJones self, FloatKey a0, bool a1)"""
5517 return _IMP_atom.LennardJones_set_is_optimized(self, a0, a1)
5520 def get_is_optimized(self, a0):
5521 """get_is_optimized(LennardJones self, FloatKey a0) -> bool"""
5522 return _IMP_atom.LennardJones_get_is_optimized(self, a0)
5526 """get_check_level(LennardJones self) -> IMP::CheckLevel"""
5527 return _IMP_atom.LennardJones_get_check_level(self)
5530 def __eq__(self, *args):
5532 __eq__(LennardJones self, LennardJones o) -> bool
5533 __eq__(LennardJones self, Particle d) -> bool
5535 return _IMP_atom.LennardJones___eq__(self, *args)
5538 def __ne__(self, *args):
5540 __ne__(LennardJones self, LennardJones o) -> bool
5541 __ne__(LennardJones self, Particle d) -> bool
5543 return _IMP_atom.LennardJones___ne__(self, *args)
5546 def __le__(self, *args):
5548 __le__(LennardJones self, LennardJones o) -> bool
5549 __le__(LennardJones self, Particle d) -> bool
5551 return _IMP_atom.LennardJones___le__(self, *args)
5554 def __lt__(self, *args):
5556 __lt__(LennardJones self, LennardJones o) -> bool
5557 __lt__(LennardJones self, Particle d) -> bool
5559 return _IMP_atom.LennardJones___lt__(self, *args)
5562 def __ge__(self, *args):
5564 __ge__(LennardJones self, LennardJones o) -> bool
5565 __ge__(LennardJones self, Particle d) -> bool
5567 return _IMP_atom.LennardJones___ge__(self, *args)
5570 def __gt__(self, *args):
5572 __gt__(LennardJones self, LennardJones o) -> bool
5573 __gt__(LennardJones self, Particle d) -> bool
5575 return _IMP_atom.LennardJones___gt__(self, *args)
5579 """__hash__(LennardJones self) -> std::size_t"""
5580 return _IMP_atom.LennardJones___hash__(self)
5584 """__str__(LennardJones self) -> std::string"""
5585 return _IMP_atom.LennardJones___str__(self)
5589 """__repr__(LennardJones self) -> std::string"""
5590 return _IMP_atom.LennardJones___repr__(self)
5592 __swig_destroy__ = _IMP_atom.delete_LennardJones
5593 __del__ =
lambda self:
None
5594 LennardJones_swigregister = _IMP_atom.LennardJones_swigregister
5595 LennardJones_swigregister(LennardJones)
5597 def LennardJones_setup_particle(*args):
5599 setup_particle(Model m, ParticleIndex pi) -> LennardJones
5600 setup_particle(_ParticleAdaptor decorator) -> LennardJones
5601 setup_particle(Model m, ParticleIndex pi, IMP::Float well_depth) -> LennardJones
5602 LennardJones_setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
5604 return _IMP_atom.LennardJones_setup_particle(*args)
5606 def LennardJones_get_is_setup(*args):
5608 get_is_setup(_ParticleAdaptor p) -> bool
5609 LennardJones_get_is_setup(Model m, ParticleIndex pi) -> bool
5611 return _IMP_atom.LennardJones_get_is_setup(*args)
5613 def LennardJones_get_well_depth_key():
5614 """LennardJones_get_well_depth_key() -> FloatKey"""
5615 return _IMP_atom.LennardJones_get_well_depth_key()
5618 """Proxy of C++ IMP::atom::LennardJonesPairScore class."""
5620 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5622 def __init__(self, f):
5623 """__init__(IMP::atom::LennardJonesPairScore self, SmoothingFunction f) -> LennardJonesPairScore"""
5624 this = _IMP_atom.new_LennardJonesPairScore(f)
5626 self.this.append(this)
5627 except __builtin__.Exception:
5630 def set_repulsive_weight(self, repulsive_weight):
5631 """set_repulsive_weight(LennardJonesPairScore self, double repulsive_weight)"""
5632 return _IMP_atom.LennardJonesPairScore_set_repulsive_weight(self, repulsive_weight)
5635 def get_repulsive_weight(self):
5636 """get_repulsive_weight(LennardJonesPairScore self) -> double"""
5637 return _IMP_atom.LennardJonesPairScore_get_repulsive_weight(self)
5640 def set_attractive_weight(self, attractive_weight):
5641 """set_attractive_weight(LennardJonesPairScore self, double attractive_weight)"""
5642 return _IMP_atom.LennardJonesPairScore_set_attractive_weight(self, attractive_weight)
5645 def get_attractive_weight(self):
5646 """get_attractive_weight(LennardJonesPairScore self) -> double"""
5647 return _IMP_atom.LennardJonesPairScore_get_attractive_weight(self)
5650 def do_get_inputs(self, m, pis):
5651 """do_get_inputs(LennardJonesPairScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
5652 return _IMP_atom.LennardJonesPairScore_do_get_inputs(self, m, pis)
5655 def get_version_info(self):
5656 """get_version_info(LennardJonesPairScore self) -> VersionInfo"""
5657 return _IMP_atom.LennardJonesPairScore_get_version_info(self)
5661 """__str__(LennardJonesPairScore self) -> std::string"""
5662 return _IMP_atom.LennardJonesPairScore___str__(self)
5666 """__repr__(LennardJonesPairScore self) -> std::string"""
5667 return _IMP_atom.LennardJonesPairScore___repr__(self)
5672 return _object_cast_to_LennardJonesPairScore(o)
5674 LennardJonesPairScore_swigregister = _IMP_atom.LennardJonesPairScore_swigregister
5675 LennardJonesPairScore_swigregister(LennardJonesPairScore)
5678 """Proxy of C++ IMP::atom::LinearVelocity class."""
5680 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5682 def get_velocity_key(i):
5683 """get_velocity_key(unsigned int i) -> FloatKey"""
5684 return _IMP_atom.LinearVelocity_get_velocity_key(i)
5686 get_velocity_key = staticmethod(get_velocity_key)
5688 def __init__(self, *args):
5690 __init__(IMP::atom::LinearVelocity self) -> LinearVelocity
5691 __init__(IMP::atom::LinearVelocity self, Model m, ParticleIndex id) -> LinearVelocity
5692 __init__(IMP::atom::LinearVelocity self, _ParticleAdaptor d) -> LinearVelocity
5694 this = _IMP_atom.new_LinearVelocity(*args)
5696 self.this.append(this)
5697 except __builtin__.Exception:
5700 def get_is_setup(*args):
5702 get_is_setup(Model m, ParticleIndex pi) -> bool
5703 get_is_setup(_ParticleAdaptor p) -> bool
5705 return _IMP_atom.LinearVelocity_get_is_setup(*args)
5707 get_is_setup = staticmethod(get_is_setup)
5709 def show(self, *args):
5711 show(LinearVelocity self, _ostream out)
5712 show(LinearVelocity self)
5714 return _IMP_atom.LinearVelocity_show(self, *args)
5717 def setup_particle(*args):
5719 setup_particle(Model m, ParticleIndex pi) -> LinearVelocity
5720 setup_particle(_ParticleAdaptor decorator) -> LinearVelocity
5721 setup_particle(Model m, ParticleIndex pi, Vector3D v) -> LinearVelocity
5722 setup_particle(_ParticleAdaptor decorator, Vector3D v) -> LinearVelocity
5724 return _IMP_atom.LinearVelocity_setup_particle(*args)
5726 setup_particle = staticmethod(setup_particle)
5728 def set_velocity(self, v):
5729 """set_velocity(LinearVelocity self, Vector3D v)"""
5730 return _IMP_atom.LinearVelocity_set_velocity(self, v)
5733 def get_velocity(self):
5734 """get_velocity(LinearVelocity self) -> Vector3D"""
5735 return _IMP_atom.LinearVelocity_get_velocity(self)
5738 def add_attribute(self, *args):
5740 add_attribute(LinearVelocity self, FloatKey k, IMP::Float v, bool opt)
5741 add_attribute(LinearVelocity self, FloatKey a0, IMP::Float a1)
5742 add_attribute(LinearVelocity self, IntKey a0, IMP::Int a1)
5743 add_attribute(LinearVelocity self, StringKey a0, IMP::String a1)
5744 add_attribute(LinearVelocity self, ParticleIndexKey a0, Particle a1)
5745 add_attribute(LinearVelocity self, ObjectKey a0, Object a1)
5747 return _IMP_atom.LinearVelocity_add_attribute(self, *args)
5750 def get_value(self, *args):
5752 get_value(LinearVelocity self, FloatKey a0) -> IMP::Float
5753 get_value(LinearVelocity self, IntKey a0) -> IMP::Int
5754 get_value(LinearVelocity self, StringKey a0) -> IMP::String
5755 get_value(LinearVelocity self, ParticleIndexKey a0) -> Particle
5756 get_value(LinearVelocity self, ObjectKey a0) -> Object
5758 return _IMP_atom.LinearVelocity_get_value(self, *args)
5761 def set_value(self, *args):
5763 set_value(LinearVelocity self, FloatKey a0, IMP::Float a1)
5764 set_value(LinearVelocity self, IntKey a0, IMP::Int a1)
5765 set_value(LinearVelocity self, StringKey a0, IMP::String a1)
5766 set_value(LinearVelocity self, ParticleIndexKey a0, Particle a1)
5767 set_value(LinearVelocity self, ObjectKey a0, Object a1)
5769 return _IMP_atom.LinearVelocity_set_value(self, *args)
5772 def remove_attribute(self, *args):
5774 remove_attribute(LinearVelocity self, FloatKey a0)
5775 remove_attribute(LinearVelocity self, IntKey a0)
5776 remove_attribute(LinearVelocity self, StringKey a0)
5777 remove_attribute(LinearVelocity self, ParticleIndexKey a0)
5778 remove_attribute(LinearVelocity self, ObjectKey a0)
5780 return _IMP_atom.LinearVelocity_remove_attribute(self, *args)
5783 def has_attribute(self, *args):
5785 has_attribute(LinearVelocity self, FloatKey a0) -> bool
5786 has_attribute(LinearVelocity self, IntKey a0) -> bool
5787 has_attribute(LinearVelocity self, StringKey a0) -> bool
5788 has_attribute(LinearVelocity self, ParticleIndexKey a0) -> bool
5789 has_attribute(LinearVelocity self, ObjectKey a0) -> bool
5791 return _IMP_atom.LinearVelocity_has_attribute(self, *args)
5794 def get_derivative(self, a0):
5795 """get_derivative(LinearVelocity self, FloatKey a0) -> double"""
5796 return _IMP_atom.LinearVelocity_get_derivative(self, a0)
5800 """get_name(LinearVelocity self) -> std::string"""
5801 return _IMP_atom.LinearVelocity_get_name(self)
5804 def clear_caches(self):
5805 """clear_caches(LinearVelocity self)"""
5806 return _IMP_atom.LinearVelocity_clear_caches(self)
5809 def set_name(self, a0):
5810 """set_name(LinearVelocity self, std::string a0)"""
5811 return _IMP_atom.LinearVelocity_set_name(self, a0)
5815 """set_check_level(LinearVelocity self, IMP::CheckLevel a0)"""
5816 return _IMP_atom.LinearVelocity_set_check_level(self, a0)
5819 def add_to_derivative(self, a0, a1, a2):
5820 """add_to_derivative(LinearVelocity self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5821 return _IMP_atom.LinearVelocity_add_to_derivative(self, a0, a1, a2)
5824 def set_is_optimized(self, a0, a1):
5825 """set_is_optimized(LinearVelocity self, FloatKey a0, bool a1)"""
5826 return _IMP_atom.LinearVelocity_set_is_optimized(self, a0, a1)
5829 def get_is_optimized(self, a0):
5830 """get_is_optimized(LinearVelocity self, FloatKey a0) -> bool"""
5831 return _IMP_atom.LinearVelocity_get_is_optimized(self, a0)
5835 """get_check_level(LinearVelocity self) -> IMP::CheckLevel"""
5836 return _IMP_atom.LinearVelocity_get_check_level(self)
5839 def __eq__(self, *args):
5841 __eq__(LinearVelocity self, LinearVelocity o) -> bool
5842 __eq__(LinearVelocity self, Particle d) -> bool
5844 return _IMP_atom.LinearVelocity___eq__(self, *args)
5847 def __ne__(self, *args):
5849 __ne__(LinearVelocity self, LinearVelocity o) -> bool
5850 __ne__(LinearVelocity self, Particle d) -> bool
5852 return _IMP_atom.LinearVelocity___ne__(self, *args)
5855 def __le__(self, *args):
5857 __le__(LinearVelocity self, LinearVelocity o) -> bool
5858 __le__(LinearVelocity self, Particle d) -> bool
5860 return _IMP_atom.LinearVelocity___le__(self, *args)
5863 def __lt__(self, *args):
5865 __lt__(LinearVelocity self, LinearVelocity o) -> bool
5866 __lt__(LinearVelocity self, Particle d) -> bool
5868 return _IMP_atom.LinearVelocity___lt__(self, *args)
5871 def __ge__(self, *args):
5873 __ge__(LinearVelocity self, LinearVelocity o) -> bool
5874 __ge__(LinearVelocity self, Particle d) -> bool
5876 return _IMP_atom.LinearVelocity___ge__(self, *args)
5879 def __gt__(self, *args):
5881 __gt__(LinearVelocity self, LinearVelocity o) -> bool
5882 __gt__(LinearVelocity self, Particle d) -> bool
5884 return _IMP_atom.LinearVelocity___gt__(self, *args)
5888 """__hash__(LinearVelocity self) -> std::size_t"""
5889 return _IMP_atom.LinearVelocity___hash__(self)
5893 """__str__(LinearVelocity self) -> std::string"""
5894 return _IMP_atom.LinearVelocity___str__(self)
5898 """__repr__(LinearVelocity self) -> std::string"""
5899 return _IMP_atom.LinearVelocity___repr__(self)
5901 __swig_destroy__ = _IMP_atom.delete_LinearVelocity
5902 __del__ =
lambda self:
None
5903 LinearVelocity_swigregister = _IMP_atom.LinearVelocity_swigregister
5904 LinearVelocity_swigregister(LinearVelocity)
5906 def LinearVelocity_get_velocity_key(i):
5907 """LinearVelocity_get_velocity_key(unsigned int i) -> FloatKey"""
5908 return _IMP_atom.LinearVelocity_get_velocity_key(i)
5910 def LinearVelocity_get_is_setup(*args):
5912 get_is_setup(Model m, ParticleIndex pi) -> bool
5913 LinearVelocity_get_is_setup(_ParticleAdaptor p) -> bool
5915 return _IMP_atom.LinearVelocity_get_is_setup(*args)
5917 def LinearVelocity_setup_particle(*args):
5919 setup_particle(Model m, ParticleIndex pi) -> LinearVelocity
5920 setup_particle(_ParticleAdaptor decorator) -> LinearVelocity
5921 setup_particle(Model m, ParticleIndex pi, Vector3D v) -> LinearVelocity
5922 LinearVelocity_setup_particle(_ParticleAdaptor decorator, Vector3D v) -> LinearVelocity
5924 return _IMP_atom.LinearVelocity_setup_particle(*args)
5927 """Proxy of C++ IMP::atom::AngularVelocity class."""
5929 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5931 def get_velocity_key(i):
5932 """get_velocity_key(unsigned int i) -> FloatKey"""
5933 return _IMP_atom.AngularVelocity_get_velocity_key(i)
5935 get_velocity_key = staticmethod(get_velocity_key)
5937 def __init__(self, *args):
5939 __init__(IMP::atom::AngularVelocity self) -> AngularVelocity
5940 __init__(IMP::atom::AngularVelocity self, Model m, ParticleIndex id) -> AngularVelocity
5941 __init__(IMP::atom::AngularVelocity self, _ParticleAdaptor d) -> AngularVelocity
5943 this = _IMP_atom.new_AngularVelocity(*args)
5945 self.this.append(this)
5946 except __builtin__.Exception:
5949 def get_is_setup(*args):
5951 get_is_setup(Model m, ParticleIndex pi) -> bool
5952 get_is_setup(_ParticleAdaptor p) -> bool
5954 return _IMP_atom.AngularVelocity_get_is_setup(*args)
5956 get_is_setup = staticmethod(get_is_setup)
5958 def show(self, *args):
5960 show(AngularVelocity self, _ostream out)
5961 show(AngularVelocity self)
5963 return _IMP_atom.AngularVelocity_show(self, *args)
5966 def setup_particle(*args):
5968 setup_particle(Model m, ParticleIndex pi) -> AngularVelocity
5969 setup_particle(_ParticleAdaptor decorator) -> AngularVelocity
5970 setup_particle(Model m, ParticleIndex pi, Vector4D v) -> AngularVelocity
5971 setup_particle(_ParticleAdaptor decorator, Vector4D v) -> AngularVelocity
5973 return _IMP_atom.AngularVelocity_setup_particle(*args)
5975 setup_particle = staticmethod(setup_particle)
5977 def set_velocity(self, v):
5978 """set_velocity(AngularVelocity self, Vector4D v)"""
5979 return _IMP_atom.AngularVelocity_set_velocity(self, v)
5982 def get_velocity(self):
5983 """get_velocity(AngularVelocity self) -> Vector4D"""
5984 return _IMP_atom.AngularVelocity_get_velocity(self)
5987 def add_attribute(self, *args):
5989 add_attribute(AngularVelocity self, FloatKey k, IMP::Float v, bool opt)
5990 add_attribute(AngularVelocity self, FloatKey a0, IMP::Float a1)
5991 add_attribute(AngularVelocity self, IntKey a0, IMP::Int a1)
5992 add_attribute(AngularVelocity self, StringKey a0, IMP::String a1)
5993 add_attribute(AngularVelocity self, ParticleIndexKey a0, Particle a1)
5994 add_attribute(AngularVelocity self, ObjectKey a0, Object a1)
5996 return _IMP_atom.AngularVelocity_add_attribute(self, *args)
5999 def get_value(self, *args):
6001 get_value(AngularVelocity self, FloatKey a0) -> IMP::Float
6002 get_value(AngularVelocity self, IntKey a0) -> IMP::Int
6003 get_value(AngularVelocity self, StringKey a0) -> IMP::String
6004 get_value(AngularVelocity self, ParticleIndexKey a0) -> Particle
6005 get_value(AngularVelocity self, ObjectKey a0) -> Object
6007 return _IMP_atom.AngularVelocity_get_value(self, *args)
6010 def set_value(self, *args):
6012 set_value(AngularVelocity self, FloatKey a0, IMP::Float a1)
6013 set_value(AngularVelocity self, IntKey a0, IMP::Int a1)
6014 set_value(AngularVelocity self, StringKey a0, IMP::String a1)
6015 set_value(AngularVelocity self, ParticleIndexKey a0, Particle a1)
6016 set_value(AngularVelocity self, ObjectKey a0, Object a1)
6018 return _IMP_atom.AngularVelocity_set_value(self, *args)
6021 def remove_attribute(self, *args):
6023 remove_attribute(AngularVelocity self, FloatKey a0)
6024 remove_attribute(AngularVelocity self, IntKey a0)
6025 remove_attribute(AngularVelocity self, StringKey a0)
6026 remove_attribute(AngularVelocity self, ParticleIndexKey a0)
6027 remove_attribute(AngularVelocity self, ObjectKey a0)
6029 return _IMP_atom.AngularVelocity_remove_attribute(self, *args)
6032 def has_attribute(self, *args):
6034 has_attribute(AngularVelocity self, FloatKey a0) -> bool
6035 has_attribute(AngularVelocity self, IntKey a0) -> bool
6036 has_attribute(AngularVelocity self, StringKey a0) -> bool
6037 has_attribute(AngularVelocity self, ParticleIndexKey a0) -> bool
6038 has_attribute(AngularVelocity self, ObjectKey a0) -> bool
6040 return _IMP_atom.AngularVelocity_has_attribute(self, *args)
6043 def get_derivative(self, a0):
6044 """get_derivative(AngularVelocity self, FloatKey a0) -> double"""
6045 return _IMP_atom.AngularVelocity_get_derivative(self, a0)
6049 """get_name(AngularVelocity self) -> std::string"""
6050 return _IMP_atom.AngularVelocity_get_name(self)
6053 def clear_caches(self):
6054 """clear_caches(AngularVelocity self)"""
6055 return _IMP_atom.AngularVelocity_clear_caches(self)
6058 def set_name(self, a0):
6059 """set_name(AngularVelocity self, std::string a0)"""
6060 return _IMP_atom.AngularVelocity_set_name(self, a0)
6064 """set_check_level(AngularVelocity self, IMP::CheckLevel a0)"""
6065 return _IMP_atom.AngularVelocity_set_check_level(self, a0)
6068 def add_to_derivative(self, a0, a1, a2):
6069 """add_to_derivative(AngularVelocity self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6070 return _IMP_atom.AngularVelocity_add_to_derivative(self, a0, a1, a2)
6073 def set_is_optimized(self, a0, a1):
6074 """set_is_optimized(AngularVelocity self, FloatKey a0, bool a1)"""
6075 return _IMP_atom.AngularVelocity_set_is_optimized(self, a0, a1)
6078 def get_is_optimized(self, a0):
6079 """get_is_optimized(AngularVelocity self, FloatKey a0) -> bool"""
6080 return _IMP_atom.AngularVelocity_get_is_optimized(self, a0)
6084 """get_check_level(AngularVelocity self) -> IMP::CheckLevel"""
6085 return _IMP_atom.AngularVelocity_get_check_level(self)
6088 def __eq__(self, *args):
6090 __eq__(AngularVelocity self, AngularVelocity o) -> bool
6091 __eq__(AngularVelocity self, Particle d) -> bool
6093 return _IMP_atom.AngularVelocity___eq__(self, *args)
6096 def __ne__(self, *args):
6098 __ne__(AngularVelocity self, AngularVelocity o) -> bool
6099 __ne__(AngularVelocity self, Particle d) -> bool
6101 return _IMP_atom.AngularVelocity___ne__(self, *args)
6104 def __le__(self, *args):
6106 __le__(AngularVelocity self, AngularVelocity o) -> bool
6107 __le__(AngularVelocity self, Particle d) -> bool
6109 return _IMP_atom.AngularVelocity___le__(self, *args)
6112 def __lt__(self, *args):
6114 __lt__(AngularVelocity self, AngularVelocity o) -> bool
6115 __lt__(AngularVelocity self, Particle d) -> bool
6117 return _IMP_atom.AngularVelocity___lt__(self, *args)
6120 def __ge__(self, *args):
6122 __ge__(AngularVelocity self, AngularVelocity o) -> bool
6123 __ge__(AngularVelocity self, Particle d) -> bool
6125 return _IMP_atom.AngularVelocity___ge__(self, *args)
6128 def __gt__(self, *args):
6130 __gt__(AngularVelocity self, AngularVelocity o) -> bool
6131 __gt__(AngularVelocity self, Particle d) -> bool
6133 return _IMP_atom.AngularVelocity___gt__(self, *args)
6137 """__hash__(AngularVelocity self) -> std::size_t"""
6138 return _IMP_atom.AngularVelocity___hash__(self)
6142 """__str__(AngularVelocity self) -> std::string"""
6143 return _IMP_atom.AngularVelocity___str__(self)
6147 """__repr__(AngularVelocity self) -> std::string"""
6148 return _IMP_atom.AngularVelocity___repr__(self)
6150 __swig_destroy__ = _IMP_atom.delete_AngularVelocity
6151 __del__ =
lambda self:
None
6152 AngularVelocity_swigregister = _IMP_atom.AngularVelocity_swigregister
6153 AngularVelocity_swigregister(AngularVelocity)
6155 def AngularVelocity_get_velocity_key(i):
6156 """AngularVelocity_get_velocity_key(unsigned int i) -> FloatKey"""
6157 return _IMP_atom.AngularVelocity_get_velocity_key(i)
6159 def AngularVelocity_get_is_setup(*args):
6161 get_is_setup(Model m, ParticleIndex pi) -> bool
6162 AngularVelocity_get_is_setup(_ParticleAdaptor p) -> bool
6164 return _IMP_atom.AngularVelocity_get_is_setup(*args)
6166 def AngularVelocity_setup_particle(*args):
6168 setup_particle(Model m, ParticleIndex pi) -> AngularVelocity
6169 setup_particle(_ParticleAdaptor decorator) -> AngularVelocity
6170 setup_particle(Model m, ParticleIndex pi, Vector4D v) -> AngularVelocity
6171 AngularVelocity_setup_particle(_ParticleAdaptor decorator, Vector4D v) -> AngularVelocity
6173 return _IMP_atom.AngularVelocity_setup_particle(*args)
6175 class MolecularDynamics(Simulator):
6176 """Proxy of C++ IMP::atom::MolecularDynamics class."""
6178 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6180 def __init__(self, m):
6181 """__init__(IMP::atom::MolecularDynamics self, Model m) -> MolecularDynamics"""
6182 this = _IMP_atom.new_MolecularDynamics(m)
6184 self.this.append(this)
6185 except __builtin__.Exception:
6188 def get_kinetic_energy(self):
6189 """get_kinetic_energy(MolecularDynamics self) -> IMP::Float"""
6190 return _IMP_atom.MolecularDynamics_get_kinetic_energy(self)
6193 def get_kinetic_temperature(self, ekinetic):
6194 """get_kinetic_temperature(MolecularDynamics self, IMP::Float ekinetic) -> IMP::Float"""
6195 return _IMP_atom.MolecularDynamics_get_kinetic_temperature(self, ekinetic)
6198 def set_velocity_cap(self, velocity_cap):
6199 """set_velocity_cap(MolecularDynamics self, IMP::Float velocity_cap)"""
6200 return _IMP_atom.MolecularDynamics_set_velocity_cap(self, velocity_cap)
6203 def assign_velocities(self, temperature):
6204 """assign_velocities(MolecularDynamics self, IMP::Float temperature)"""
6205 return _IMP_atom.MolecularDynamics_assign_velocities(self, temperature)
6208 def setup(self, ps):
6209 """setup(MolecularDynamics self, IMP::ParticleIndexes const & ps)"""
6210 return _IMP_atom.MolecularDynamics_setup(self, ps)
6213 def do_step(self, sc, dt):
6214 """do_step(MolecularDynamics self, IMP::ParticleIndexes const & sc, double dt) -> double"""
6215 return _IMP_atom.MolecularDynamics_do_step(self, sc, dt)
6218 def get_is_simulation_particle(self, p):
6219 """get_is_simulation_particle(MolecularDynamics self, ParticleIndex p) -> bool"""
6220 return _IMP_atom.MolecularDynamics_get_is_simulation_particle(self, p)
6223 def get_version_info(self):
6224 """get_version_info(MolecularDynamics self) -> VersionInfo"""
6225 return _IMP_atom.MolecularDynamics_get_version_info(self)
6229 """__str__(MolecularDynamics self) -> std::string"""
6230 return _IMP_atom.MolecularDynamics___str__(self)
6234 """__repr__(MolecularDynamics self) -> std::string"""
6235 return _IMP_atom.MolecularDynamics___repr__(self)
6240 return _object_cast_to_MolecularDynamics(o)
6242 MolecularDynamics_swigregister = _IMP_atom.MolecularDynamics_swigregister
6243 MolecularDynamics_swigregister(MolecularDynamics)
6246 """Proxy of C++ IMP::atom::VelocityScalingOptimizerState class."""
6248 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6250 def __init__(self, m, pis, temperature):
6251 """__init__(IMP::atom::VelocityScalingOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature) -> VelocityScalingOptimizerState"""
6252 this = _IMP_atom.new_VelocityScalingOptimizerState(m, pis, temperature)
6254 self.this.append(this)
6255 except __builtin__.Exception:
6258 def set_particles(self, pis):
6259 """set_particles(VelocityScalingOptimizerState self, IMP::Particles const & pis)"""
6260 return _IMP_atom.VelocityScalingOptimizerState_set_particles(self, pis)
6263 def set_temperature(self, temperature):
6264 """set_temperature(VelocityScalingOptimizerState self, IMP::Float temperature)"""
6265 return _IMP_atom.VelocityScalingOptimizerState_set_temperature(self, temperature)
6268 def rescale_velocities(self):
6269 """rescale_velocities(VelocityScalingOptimizerState self)"""
6270 return _IMP_atom.VelocityScalingOptimizerState_rescale_velocities(self)
6273 def get_version_info(self):
6274 """get_version_info(VelocityScalingOptimizerState self) -> VersionInfo"""
6275 return _IMP_atom.VelocityScalingOptimizerState_get_version_info(self)
6279 """__str__(VelocityScalingOptimizerState self) -> std::string"""
6280 return _IMP_atom.VelocityScalingOptimizerState___str__(self)
6284 """__repr__(VelocityScalingOptimizerState self) -> std::string"""
6285 return _IMP_atom.VelocityScalingOptimizerState___repr__(self)
6290 return _object_cast_to_VelocityScalingOptimizerState(o)
6292 VelocityScalingOptimizerState_swigregister = _IMP_atom.VelocityScalingOptimizerState_swigregister
6293 VelocityScalingOptimizerState_swigregister(VelocityScalingOptimizerState)
6295 class Fragment(Hierarchy):
6296 """Proxy of C++ IMP::atom::Fragment class."""
6298 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6300 def set_residue_indexes(self, o):
6301 """set_residue_indexes(Fragment self, IMP::Ints o)"""
6302 return _IMP_atom.Fragment_set_residue_indexes(self, o)
6305 def get_residue_indexes(self):
6306 """get_residue_indexes(Fragment self) -> IMP::Ints"""
6307 return _IMP_atom.Fragment_get_residue_indexes(self)
6310 def get_contains_residue(self, rindex):
6311 """get_contains_residue(Fragment self, int rindex) -> bool"""
6312 return _IMP_atom.Fragment_get_contains_residue(self, rindex)
6315 def __init__(self, *args):
6317 __init__(IMP::atom::Fragment self) -> Fragment
6318 __init__(IMP::atom::Fragment self, Model m, ParticleIndex id) -> Fragment
6319 __init__(IMP::atom::Fragment self, _ParticleAdaptor d) -> Fragment
6321 this = _IMP_atom.new_Fragment(*args)
6323 self.this.append(this)
6324 except __builtin__.Exception:
6327 def get_is_setup(*args):
6329 get_is_setup(Model m, ParticleIndex pi) -> bool
6330 get_is_setup(_ParticleAdaptor p) -> bool
6332 return _IMP_atom.Fragment_get_is_setup(*args)
6334 get_is_setup = staticmethod(get_is_setup)
6336 def show(self, *args):
6338 show(Fragment self, _ostream out)
6341 return _IMP_atom.Fragment_show(self, *args)
6344 def setup_particle(*args):
6346 setup_particle(Model m, ParticleIndex pi) -> Fragment
6347 setup_particle(_ParticleAdaptor decorator) -> Fragment
6348 setup_particle(Model m, ParticleIndex pi, Fragment other) -> Fragment
6349 setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
6350 setup_particle(Model m, ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
6351 setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
6353 return _IMP_atom.Fragment_setup_particle(*args)
6355 setup_particle = staticmethod(setup_particle)
6357 def add_attribute(self, *args):
6359 add_attribute(Fragment self, FloatKey k, IMP::Float v, bool opt)
6360 add_attribute(Fragment self, FloatKey a0, IMP::Float a1)
6361 add_attribute(Fragment self, IntKey a0, IMP::Int a1)
6362 add_attribute(Fragment self, StringKey a0, IMP::String a1)
6363 add_attribute(Fragment self, ParticleIndexKey a0, Particle a1)
6364 add_attribute(Fragment self, ObjectKey a0, Object a1)
6366 return _IMP_atom.Fragment_add_attribute(self, *args)
6369 def get_value(self, *args):
6371 get_value(Fragment self, FloatKey a0) -> IMP::Float
6372 get_value(Fragment self, IntKey a0) -> IMP::Int
6373 get_value(Fragment self, StringKey a0) -> IMP::String
6374 get_value(Fragment self, ParticleIndexKey a0) -> Particle
6375 get_value(Fragment self, ObjectKey a0) -> Object
6377 return _IMP_atom.Fragment_get_value(self, *args)
6380 def set_value(self, *args):
6382 set_value(Fragment self, FloatKey a0, IMP::Float a1)
6383 set_value(Fragment self, IntKey a0, IMP::Int a1)
6384 set_value(Fragment self, StringKey a0, IMP::String a1)
6385 set_value(Fragment self, ParticleIndexKey a0, Particle a1)
6386 set_value(Fragment self, ObjectKey a0, Object a1)
6388 return _IMP_atom.Fragment_set_value(self, *args)
6391 def remove_attribute(self, *args):
6393 remove_attribute(Fragment self, FloatKey a0)
6394 remove_attribute(Fragment self, IntKey a0)
6395 remove_attribute(Fragment self, StringKey a0)
6396 remove_attribute(Fragment self, ParticleIndexKey a0)
6397 remove_attribute(Fragment self, ObjectKey a0)
6399 return _IMP_atom.Fragment_remove_attribute(self, *args)
6402 def has_attribute(self, *args):
6404 has_attribute(Fragment self, FloatKey a0) -> bool
6405 has_attribute(Fragment self, IntKey a0) -> bool
6406 has_attribute(Fragment self, StringKey a0) -> bool
6407 has_attribute(Fragment self, ParticleIndexKey a0) -> bool
6408 has_attribute(Fragment self, ObjectKey a0) -> bool
6410 return _IMP_atom.Fragment_has_attribute(self, *args)
6413 def get_derivative(self, a0):
6414 """get_derivative(Fragment self, FloatKey a0) -> double"""
6415 return _IMP_atom.Fragment_get_derivative(self, a0)
6419 """get_name(Fragment self) -> std::string"""
6420 return _IMP_atom.Fragment_get_name(self)
6423 def clear_caches(self):
6424 """clear_caches(Fragment self)"""
6425 return _IMP_atom.Fragment_clear_caches(self)
6428 def set_name(self, a0):
6429 """set_name(Fragment self, std::string a0)"""
6430 return _IMP_atom.Fragment_set_name(self, a0)
6434 """set_check_level(Fragment self, IMP::CheckLevel a0)"""
6435 return _IMP_atom.Fragment_set_check_level(self, a0)
6438 def add_to_derivative(self, a0, a1, a2):
6439 """add_to_derivative(Fragment self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6440 return _IMP_atom.Fragment_add_to_derivative(self, a0, a1, a2)
6443 def set_is_optimized(self, a0, a1):
6444 """set_is_optimized(Fragment self, FloatKey a0, bool a1)"""
6445 return _IMP_atom.Fragment_set_is_optimized(self, a0, a1)
6448 def get_is_optimized(self, a0):
6449 """get_is_optimized(Fragment self, FloatKey a0) -> bool"""
6450 return _IMP_atom.Fragment_get_is_optimized(self, a0)
6454 """get_check_level(Fragment self) -> IMP::CheckLevel"""
6455 return _IMP_atom.Fragment_get_check_level(self)
6458 def __eq__(self, *args):
6460 __eq__(Fragment self, Fragment o) -> bool
6461 __eq__(Fragment self, Particle d) -> bool
6463 return _IMP_atom.Fragment___eq__(self, *args)
6466 def __ne__(self, *args):
6468 __ne__(Fragment self, Fragment o) -> bool
6469 __ne__(Fragment self, Particle d) -> bool
6471 return _IMP_atom.Fragment___ne__(self, *args)
6474 def __le__(self, *args):
6476 __le__(Fragment self, Fragment o) -> bool
6477 __le__(Fragment self, Particle d) -> bool
6479 return _IMP_atom.Fragment___le__(self, *args)
6482 def __lt__(self, *args):
6484 __lt__(Fragment self, Fragment o) -> bool
6485 __lt__(Fragment self, Particle d) -> bool
6487 return _IMP_atom.Fragment___lt__(self, *args)
6490 def __ge__(self, *args):
6492 __ge__(Fragment self, Fragment o) -> bool
6493 __ge__(Fragment self, Particle d) -> bool
6495 return _IMP_atom.Fragment___ge__(self, *args)
6498 def __gt__(self, *args):
6500 __gt__(Fragment self, Fragment o) -> bool
6501 __gt__(Fragment self, Particle d) -> bool
6503 return _IMP_atom.Fragment___gt__(self, *args)
6507 """__hash__(Fragment self) -> std::size_t"""
6508 return _IMP_atom.Fragment___hash__(self)
6512 """__str__(Fragment self) -> std::string"""
6513 return _IMP_atom.Fragment___str__(self)
6517 """__repr__(Fragment self) -> std::string"""
6518 return _IMP_atom.Fragment___repr__(self)
6520 __swig_destroy__ = _IMP_atom.delete_Fragment
6521 __del__ =
lambda self:
None
6522 Fragment_swigregister = _IMP_atom.Fragment_swigregister
6523 Fragment_swigregister(Fragment)
6525 def Fragment_get_is_setup(*args):
6527 get_is_setup(Model m, ParticleIndex pi) -> bool
6528 Fragment_get_is_setup(_ParticleAdaptor p) -> bool
6530 return _IMP_atom.Fragment_get_is_setup(*args)
6532 def Fragment_setup_particle(*args):
6534 setup_particle(Model m, ParticleIndex pi) -> Fragment
6535 setup_particle(_ParticleAdaptor decorator) -> Fragment
6536 setup_particle(Model m, ParticleIndex pi, Fragment other) -> Fragment
6537 setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
6538 setup_particle(Model m, ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
6539 Fragment_setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
6541 return _IMP_atom.Fragment_setup_particle(*args)
6544 """Proxy of C++ IMP::atom::StereochemistryPairFilter class."""
6546 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6549 """__init__(IMP::atom::StereochemistryPairFilter self) -> StereochemistryPairFilter"""
6550 this = _IMP_atom.new_StereochemistryPairFilter()
6552 self.this.append(this)
6553 except __builtin__.Exception:
6556 def set_bonds(self, bonds):
6557 """set_bonds(StereochemistryPairFilter self, IMP::Particles const & bonds)"""
6558 return _IMP_atom.StereochemistryPairFilter_set_bonds(self, bonds)
6561 def set_angles(self, angles):
6562 """set_angles(StereochemistryPairFilter self, IMP::Particles const & angles)"""
6563 return _IMP_atom.StereochemistryPairFilter_set_angles(self, angles)
6566 def set_dihedrals(self, dihedrals):
6567 """set_dihedrals(StereochemistryPairFilter self, IMP::Particles const & dihedrals)"""
6568 return _IMP_atom.StereochemistryPairFilter_set_dihedrals(self, dihedrals)
6571 def do_get_inputs(self, m, pis):
6572 """do_get_inputs(StereochemistryPairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
6573 return _IMP_atom.StereochemistryPairFilter_do_get_inputs(self, m, pis)
6576 def get_value(self, *args):
6578 get_value(StereochemistryPairFilter self, IMP::ParticlePair const & a) -> int
6579 get_value(StereochemistryPairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
6581 return _IMP_atom.StereochemistryPairFilter_get_value(self, *args)
6584 def get_value_index(self, *args):
6586 get_value_index(StereochemistryPairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
6587 get_value_index(StereochemistryPairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
6589 return _IMP_atom.StereochemistryPairFilter_get_value_index(self, *args)
6592 def get_version_info(self):
6593 """get_version_info(StereochemistryPairFilter self) -> VersionInfo"""
6594 return _IMP_atom.StereochemistryPairFilter_get_version_info(self)
6598 """__str__(StereochemistryPairFilter self) -> std::string"""
6599 return _IMP_atom.StereochemistryPairFilter___str__(self)
6603 """__repr__(StereochemistryPairFilter self) -> std::string"""
6604 return _IMP_atom.StereochemistryPairFilter___repr__(self)
6609 return _object_cast_to_StereochemistryPairFilter(o)
6611 StereochemistryPairFilter_swigregister = _IMP_atom.StereochemistryPairFilter_swigregister
6612 StereochemistryPairFilter_swigregister(StereochemistryPairFilter)
6615 """Proxy of C++ IMP::atom::SoapPairFilter class."""
6617 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6619 def __init__(self, library):
6620 """__init__(IMP::atom::SoapPairFilter self, std::string library) -> SoapPairFilter"""
6621 this = _IMP_atom.new_SoapPairFilter(library)
6623 self.this.append(this)
6624 except __builtin__.Exception:
6627 def do_get_inputs(self, m, pis):
6628 """do_get_inputs(SoapPairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
6629 return _IMP_atom.SoapPairFilter_do_get_inputs(self, m, pis)
6632 def get_value(self, *args):
6634 get_value(SoapPairFilter self, IMP::ParticlePair const & a) -> int
6635 get_value(SoapPairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
6637 return _IMP_atom.SoapPairFilter_get_value(self, *args)
6640 def get_value_index(self, *args):
6642 get_value_index(SoapPairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
6643 get_value_index(SoapPairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
6645 return _IMP_atom.SoapPairFilter_get_value_index(self, *args)
6648 def get_version_info(self):
6649 """get_version_info(SoapPairFilter self) -> VersionInfo"""
6650 return _IMP_atom.SoapPairFilter_get_version_info(self)
6654 """__str__(SoapPairFilter self) -> std::string"""
6655 return _IMP_atom.SoapPairFilter___str__(self)
6659 """__repr__(SoapPairFilter self) -> std::string"""
6660 return _IMP_atom.SoapPairFilter___repr__(self)
6665 return _object_cast_to_SoapPairFilter(o)
6667 SoapPairFilter_swigregister = _IMP_atom.SoapPairFilter_swigregister
6668 SoapPairFilter_swigregister(SoapPairFilter)
6671 """Proxy of C++ IMP::atom::Mass class."""
6673 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6676 """get_mass(Mass self) -> IMP::Float"""
6677 return _IMP_atom.Mass_get_mass(self)
6680 def set_mass(self, d):
6681 """set_mass(Mass self, IMP::Float d)"""
6682 return _IMP_atom.Mass_set_mass(self, d)
6685 def __init__(self, *args):
6687 __init__(IMP::atom::Mass self) -> Mass
6688 __init__(IMP::atom::Mass self, Model m, ParticleIndex id) -> Mass
6689 __init__(IMP::atom::Mass self, _ParticleAdaptor d) -> Mass
6691 this = _IMP_atom.new_Mass(*args)
6693 self.this.append(this)
6694 except __builtin__.Exception:
6697 def get_is_setup(*args):
6699 get_is_setup(Model m, ParticleIndex pi) -> bool
6700 get_is_setup(_ParticleAdaptor p) -> bool
6702 return _IMP_atom.Mass_get_is_setup(*args)
6704 get_is_setup = staticmethod(get_is_setup)
6706 def show(self, *args):
6708 show(Mass self, _ostream out)
6711 return _IMP_atom.Mass_show(self, *args)
6714 def setup_particle(*args):
6716 setup_particle(Model m, ParticleIndex pi, IMP::Float mass) -> Mass
6717 setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
6718 setup_particle(Model m, ParticleIndex pi, Mass other) -> Mass
6719 setup_particle(_ParticleAdaptor decorator, Mass other) -> Mass
6721 return _IMP_atom.Mass_setup_particle(*args)
6723 setup_particle = staticmethod(setup_particle)
6726 """get_mass_key() -> FloatKey"""
6727 return _IMP_atom.Mass_get_mass_key()
6729 get_mass_key = staticmethod(get_mass_key)
6731 def add_attribute(self, *args):
6733 add_attribute(Mass self, FloatKey k, IMP::Float v, bool opt)
6734 add_attribute(Mass self, FloatKey a0, IMP::Float a1)
6735 add_attribute(Mass self, IntKey a0, IMP::Int a1)
6736 add_attribute(Mass self, StringKey a0, IMP::String a1)
6737 add_attribute(Mass self, ParticleIndexKey a0, Particle a1)
6738 add_attribute(Mass self, ObjectKey a0, Object a1)
6740 return _IMP_atom.Mass_add_attribute(self, *args)
6743 def get_value(self, *args):
6745 get_value(Mass self, FloatKey a0) -> IMP::Float
6746 get_value(Mass self, IntKey a0) -> IMP::Int
6747 get_value(Mass self, StringKey a0) -> IMP::String
6748 get_value(Mass self, ParticleIndexKey a0) -> Particle
6749 get_value(Mass self, ObjectKey a0) -> Object
6751 return _IMP_atom.Mass_get_value(self, *args)
6754 def set_value(self, *args):
6756 set_value(Mass self, FloatKey a0, IMP::Float a1)
6757 set_value(Mass self, IntKey a0, IMP::Int a1)
6758 set_value(Mass self, StringKey a0, IMP::String a1)
6759 set_value(Mass self, ParticleIndexKey a0, Particle a1)
6760 set_value(Mass self, ObjectKey a0, Object a1)
6762 return _IMP_atom.Mass_set_value(self, *args)
6765 def remove_attribute(self, *args):
6767 remove_attribute(Mass self, FloatKey a0)
6768 remove_attribute(Mass self, IntKey a0)
6769 remove_attribute(Mass self, StringKey a0)
6770 remove_attribute(Mass self, ParticleIndexKey a0)
6771 remove_attribute(Mass self, ObjectKey a0)
6773 return _IMP_atom.Mass_remove_attribute(self, *args)
6776 def has_attribute(self, *args):
6778 has_attribute(Mass self, FloatKey a0) -> bool
6779 has_attribute(Mass self, IntKey a0) -> bool
6780 has_attribute(Mass self, StringKey a0) -> bool
6781 has_attribute(Mass self, ParticleIndexKey a0) -> bool
6782 has_attribute(Mass self, ObjectKey a0) -> bool
6784 return _IMP_atom.Mass_has_attribute(self, *args)
6787 def get_derivative(self, a0):
6788 """get_derivative(Mass self, FloatKey a0) -> double"""
6789 return _IMP_atom.Mass_get_derivative(self, a0)
6793 """get_name(Mass self) -> std::string"""
6794 return _IMP_atom.Mass_get_name(self)
6797 def clear_caches(self):
6798 """clear_caches(Mass self)"""
6799 return _IMP_atom.Mass_clear_caches(self)
6802 def set_name(self, a0):
6803 """set_name(Mass self, std::string a0)"""
6804 return _IMP_atom.Mass_set_name(self, a0)
6808 """set_check_level(Mass self, IMP::CheckLevel a0)"""
6809 return _IMP_atom.Mass_set_check_level(self, a0)
6812 def add_to_derivative(self, a0, a1, a2):
6813 """add_to_derivative(Mass self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6814 return _IMP_atom.Mass_add_to_derivative(self, a0, a1, a2)
6817 def set_is_optimized(self, a0, a1):
6818 """set_is_optimized(Mass self, FloatKey a0, bool a1)"""
6819 return _IMP_atom.Mass_set_is_optimized(self, a0, a1)
6822 def get_is_optimized(self, a0):
6823 """get_is_optimized(Mass self, FloatKey a0) -> bool"""
6824 return _IMP_atom.Mass_get_is_optimized(self, a0)
6828 """get_check_level(Mass self) -> IMP::CheckLevel"""
6829 return _IMP_atom.Mass_get_check_level(self)
6832 def __eq__(self, *args):
6834 __eq__(Mass self, Mass o) -> bool
6835 __eq__(Mass self, Particle d) -> bool
6837 return _IMP_atom.Mass___eq__(self, *args)
6840 def __ne__(self, *args):
6842 __ne__(Mass self, Mass o) -> bool
6843 __ne__(Mass self, Particle d) -> bool
6845 return _IMP_atom.Mass___ne__(self, *args)
6848 def __le__(self, *args):
6850 __le__(Mass self, Mass o) -> bool
6851 __le__(Mass self, Particle d) -> bool
6853 return _IMP_atom.Mass___le__(self, *args)
6856 def __lt__(self, *args):
6858 __lt__(Mass self, Mass o) -> bool
6859 __lt__(Mass self, Particle d) -> bool
6861 return _IMP_atom.Mass___lt__(self, *args)
6864 def __ge__(self, *args):
6866 __ge__(Mass self, Mass o) -> bool
6867 __ge__(Mass self, Particle d) -> bool
6869 return _IMP_atom.Mass___ge__(self, *args)
6872 def __gt__(self, *args):
6874 __gt__(Mass self, Mass o) -> bool
6875 __gt__(Mass self, Particle d) -> bool
6877 return _IMP_atom.Mass___gt__(self, *args)
6881 """__hash__(Mass self) -> std::size_t"""
6882 return _IMP_atom.Mass___hash__(self)
6886 """__str__(Mass self) -> std::string"""
6887 return _IMP_atom.Mass___str__(self)
6891 """__repr__(Mass self) -> std::string"""
6892 return _IMP_atom.Mass___repr__(self)
6894 __swig_destroy__ = _IMP_atom.delete_Mass
6895 __del__ =
lambda self:
None
6896 Mass_swigregister = _IMP_atom.Mass_swigregister
6897 Mass_swigregister(Mass)
6899 def Mass_get_is_setup(*args):
6901 get_is_setup(Model m, ParticleIndex pi) -> bool
6902 Mass_get_is_setup(_ParticleAdaptor p) -> bool
6904 return _IMP_atom.Mass_get_is_setup(*args)
6906 def Mass_setup_particle(*args):
6908 setup_particle(Model m, ParticleIndex pi, IMP::Float mass) -> Mass
6909 setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
6910 setup_particle(Model m, ParticleIndex pi, Mass other) -> Mass
6911 Mass_setup_particle(_ParticleAdaptor decorator, Mass other) -> Mass
6913 return _IMP_atom.Mass_setup_particle(*args)
6915 def Mass_get_mass_key():
6916 """Mass_get_mass_key() -> FloatKey"""
6917 return _IMP_atom.Mass_get_mass_key()
6920 """Proxy of C++ IMP::atom::BondedPairFilter class."""
6922 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6925 """__init__(IMP::atom::BondedPairFilter self) -> BondedPairFilter"""
6926 this = _IMP_atom.new_BondedPairFilter()
6928 self.this.append(this)
6929 except __builtin__.Exception:
6932 def do_get_inputs(self, m, pis):
6933 """do_get_inputs(BondedPairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
6934 return _IMP_atom.BondedPairFilter_do_get_inputs(self, m, pis)
6937 def get_value(self, *args):
6939 get_value(BondedPairFilter self, IMP::ParticlePair const & a) -> int
6940 get_value(BondedPairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
6942 return _IMP_atom.BondedPairFilter_get_value(self, *args)
6945 def get_value_index(self, *args):
6947 get_value_index(BondedPairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
6948 get_value_index(BondedPairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
6950 return _IMP_atom.BondedPairFilter_get_value_index(self, *args)
6953 def get_version_info(self):
6954 """get_version_info(BondedPairFilter self) -> VersionInfo"""
6955 return _IMP_atom.BondedPairFilter_get_version_info(self)
6959 """__str__(BondedPairFilter self) -> std::string"""
6960 return _IMP_atom.BondedPairFilter___str__(self)
6964 """__repr__(BondedPairFilter self) -> std::string"""
6965 return _IMP_atom.BondedPairFilter___repr__(self)
6970 return _object_cast_to_BondedPairFilter(o)
6972 BondedPairFilter_swigregister = _IMP_atom.BondedPairFilter_swigregister
6973 BondedPairFilter_swigregister(BondedPairFilter)
6976 """Proxy of C++ IMP::atom::Mol2Selector class."""
6978 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6980 def __init__(self, *args, **kwargs):
6981 raise AttributeError(
"No constructor defined - class is abstract")
6983 def get_is_selected(self, atom_line):
6984 """get_is_selected(Mol2Selector self, std::string const & atom_line) -> bool"""
6985 return _IMP_atom.Mol2Selector_get_is_selected(self, atom_line)
6987 __swig_destroy__ = _IMP_atom.delete_Mol2Selector
6988 __del__ =
lambda self:
None
6991 """__str__(Mol2Selector self) -> std::string"""
6992 return _IMP_atom.Mol2Selector___str__(self)
6996 """__repr__(Mol2Selector self) -> std::string"""
6997 return _IMP_atom.Mol2Selector___repr__(self)
7002 return _object_cast_to_Mol2Selector(o)
7004 Mol2Selector_swigregister = _IMP_atom.Mol2Selector_swigregister
7005 Mol2Selector_swigregister(Mol2Selector)
7007 class AllMol2Selector(Mol2Selector):
7008 """Proxy of C++ IMP::atom::AllMol2Selector class."""
7010 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7013 """__str__(AllMol2Selector self) -> std::string"""
7014 return _IMP_atom.AllMol2Selector___str__(self)
7018 """__repr__(AllMol2Selector self) -> std::string"""
7019 return _IMP_atom.AllMol2Selector___repr__(self)
7024 return _object_cast_to_AllMol2Selector(o)
7028 """__init__(IMP::atom::AllMol2Selector self) -> AllMol2Selector"""
7029 this = _IMP_atom.new_AllMol2Selector()
7031 self.this.append(this)
7032 except __builtin__.Exception:
7034 __swig_destroy__ = _IMP_atom.delete_AllMol2Selector
7035 __del__ =
lambda self:
None
7036 AllMol2Selector_swigregister = _IMP_atom.AllMol2Selector_swigregister
7037 AllMol2Selector_swigregister(AllMol2Selector)
7039 class NonHydrogenMol2Selector(Mol2Selector):
7040 """Proxy of C++ IMP::atom::NonHydrogenMol2Selector class."""
7042 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7045 """__str__(NonHydrogenMol2Selector self) -> std::string"""
7046 return _IMP_atom.NonHydrogenMol2Selector___str__(self)
7050 """__repr__(NonHydrogenMol2Selector self) -> std::string"""
7051 return _IMP_atom.NonHydrogenMol2Selector___repr__(self)
7056 return _object_cast_to_NonHydrogenMol2Selector(o)
7060 """__init__(IMP::atom::NonHydrogenMol2Selector self) -> NonHydrogenMol2Selector"""
7061 this = _IMP_atom.new_NonHydrogenMol2Selector()
7063 self.this.append(this)
7064 except __builtin__.Exception:
7066 __swig_destroy__ = _IMP_atom.delete_NonHydrogenMol2Selector
7067 __del__ =
lambda self:
None
7068 NonHydrogenMol2Selector_swigregister = _IMP_atom.NonHydrogenMol2Selector_swigregister
7069 NonHydrogenMol2Selector_swigregister(NonHydrogenMol2Selector)
7072 def read_mol2(mol2_file, model, mol2sel=None):
7074 read_mol2(TextInput mol2_file, Model model, Mol2Selector mol2sel=None) -> Hierarchy
7075 read_mol2(TextInput mol2_file, Model model) -> Hierarchy
7077 return _IMP_atom.read_mol2(mol2_file, model, mol2sel)
7080 """write_mol2(Hierarchy rhd, TextOutput file_name)"""
7081 return _IMP_atom.write_mol2(rhd, file_name)
7083 """Proxy of C++ IMP::atom::SecondaryStructureResidue class."""
7085 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7087 def __init__(self, *args):
7089 __init__(IMP::atom::SecondaryStructureResidue self) -> SecondaryStructureResidue
7090 __init__(IMP::atom::SecondaryStructureResidue self, Model m, ParticleIndex id) -> SecondaryStructureResidue
7091 __init__(IMP::atom::SecondaryStructureResidue self, _ParticleAdaptor d) -> SecondaryStructureResidue
7093 this = _IMP_atom.new_SecondaryStructureResidue(*args)
7095 self.this.append(this)
7096 except __builtin__.Exception:
7099 def show(self, *args):
7101 show(SecondaryStructureResidue self, _ostream out)
7102 show(SecondaryStructureResidue self)
7104 return _IMP_atom.SecondaryStructureResidue_show(self, *args)
7107 def setup_particle(*args):
7109 setup_particle(Model m, ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7110 setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7111 setup_particle(Particle res_p) -> SecondaryStructureResidue
7113 return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
7115 setup_particle = staticmethod(setup_particle)
7117 def get_is_setup(*args):
7119 get_is_setup(_ParticleAdaptor p) -> bool
7120 get_is_setup(Model m, ParticleIndex pi) -> bool
7122 return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
7124 get_is_setup = staticmethod(get_is_setup)
7126 def get_particle(self):
7127 """get_particle(SecondaryStructureResidue self) -> Particle"""
7128 return _IMP_atom.SecondaryStructureResidue_get_particle(self)
7131 def get_all_probabilities(self):
7132 """get_all_probabilities(SecondaryStructureResidue self) -> IMP::Floats"""
7133 return _IMP_atom.SecondaryStructureResidue_get_all_probabilities(self)
7136 def get_prob_helix(self):
7137 """get_prob_helix(SecondaryStructureResidue self) -> IMP::Float"""
7138 return _IMP_atom.SecondaryStructureResidue_get_prob_helix(self)
7141 def set_prob_helix(self, t):
7142 """set_prob_helix(SecondaryStructureResidue self, IMP::Float t)"""
7143 return _IMP_atom.SecondaryStructureResidue_set_prob_helix(self, t)
7146 def get_prob_strand(self):
7147 """get_prob_strand(SecondaryStructureResidue self) -> IMP::Float"""
7148 return _IMP_atom.SecondaryStructureResidue_get_prob_strand(self)
7151 def set_prob_strand(self, t):
7152 """set_prob_strand(SecondaryStructureResidue self, IMP::Float t)"""
7153 return _IMP_atom.SecondaryStructureResidue_set_prob_strand(self, t)
7156 def get_prob_coil(self):
7157 """get_prob_coil(SecondaryStructureResidue self) -> IMP::Float"""
7158 return _IMP_atom.SecondaryStructureResidue_get_prob_coil(self)
7161 def set_prob_coil(self, t):
7162 """set_prob_coil(SecondaryStructureResidue self, IMP::Float t)"""
7163 return _IMP_atom.SecondaryStructureResidue_set_prob_coil(self, t)
7166 def get_prob_helix_key():
7167 """get_prob_helix_key() -> FloatKey"""
7168 return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
7170 get_prob_helix_key = staticmethod(get_prob_helix_key)
7172 def get_prob_strand_key():
7173 """get_prob_strand_key() -> FloatKey"""
7174 return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
7176 get_prob_strand_key = staticmethod(get_prob_strand_key)
7178 def get_prob_coil_key():
7179 """get_prob_coil_key() -> FloatKey"""
7180 return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
7182 get_prob_coil_key = staticmethod(get_prob_coil_key)
7184 def add_attribute(self, *args):
7186 add_attribute(SecondaryStructureResidue self, FloatKey k, IMP::Float v, bool opt)
7187 add_attribute(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
7188 add_attribute(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
7189 add_attribute(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
7190 add_attribute(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
7191 add_attribute(SecondaryStructureResidue self, ObjectKey a0, Object a1)
7193 return _IMP_atom.SecondaryStructureResidue_add_attribute(self, *args)
7196 def get_value(self, *args):
7198 get_value(SecondaryStructureResidue self, FloatKey a0) -> IMP::Float
7199 get_value(SecondaryStructureResidue self, IntKey a0) -> IMP::Int
7200 get_value(SecondaryStructureResidue self, StringKey a0) -> IMP::String
7201 get_value(SecondaryStructureResidue self, ParticleIndexKey a0) -> Particle
7202 get_value(SecondaryStructureResidue self, ObjectKey a0) -> Object
7204 return _IMP_atom.SecondaryStructureResidue_get_value(self, *args)
7207 def set_value(self, *args):
7209 set_value(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
7210 set_value(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
7211 set_value(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
7212 set_value(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
7213 set_value(SecondaryStructureResidue self, ObjectKey a0, Object a1)
7215 return _IMP_atom.SecondaryStructureResidue_set_value(self, *args)
7218 def remove_attribute(self, *args):
7220 remove_attribute(SecondaryStructureResidue self, FloatKey a0)
7221 remove_attribute(SecondaryStructureResidue self, IntKey a0)
7222 remove_attribute(SecondaryStructureResidue self, StringKey a0)
7223 remove_attribute(SecondaryStructureResidue self, ParticleIndexKey a0)
7224 remove_attribute(SecondaryStructureResidue self, ObjectKey a0)
7226 return _IMP_atom.SecondaryStructureResidue_remove_attribute(self, *args)
7229 def has_attribute(self, *args):
7231 has_attribute(SecondaryStructureResidue self, FloatKey a0) -> bool
7232 has_attribute(SecondaryStructureResidue self, IntKey a0) -> bool
7233 has_attribute(SecondaryStructureResidue self, StringKey a0) -> bool
7234 has_attribute(SecondaryStructureResidue self, ParticleIndexKey a0) -> bool
7235 has_attribute(SecondaryStructureResidue self, ObjectKey a0) -> bool
7237 return _IMP_atom.SecondaryStructureResidue_has_attribute(self, *args)
7240 def get_derivative(self, a0):
7241 """get_derivative(SecondaryStructureResidue self, FloatKey a0) -> double"""
7242 return _IMP_atom.SecondaryStructureResidue_get_derivative(self, a0)
7246 """get_name(SecondaryStructureResidue self) -> std::string"""
7247 return _IMP_atom.SecondaryStructureResidue_get_name(self)
7250 def clear_caches(self):
7251 """clear_caches(SecondaryStructureResidue self)"""
7252 return _IMP_atom.SecondaryStructureResidue_clear_caches(self)
7255 def set_name(self, a0):
7256 """set_name(SecondaryStructureResidue self, std::string a0)"""
7257 return _IMP_atom.SecondaryStructureResidue_set_name(self, a0)
7261 """set_check_level(SecondaryStructureResidue self, IMP::CheckLevel a0)"""
7262 return _IMP_atom.SecondaryStructureResidue_set_check_level(self, a0)
7265 def add_to_derivative(self, a0, a1, a2):
7266 """add_to_derivative(SecondaryStructureResidue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7267 return _IMP_atom.SecondaryStructureResidue_add_to_derivative(self, a0, a1, a2)
7270 def set_is_optimized(self, a0, a1):
7271 """set_is_optimized(SecondaryStructureResidue self, FloatKey a0, bool a1)"""
7272 return _IMP_atom.SecondaryStructureResidue_set_is_optimized(self, a0, a1)
7275 def get_is_optimized(self, a0):
7276 """get_is_optimized(SecondaryStructureResidue self, FloatKey a0) -> bool"""
7277 return _IMP_atom.SecondaryStructureResidue_get_is_optimized(self, a0)
7281 """get_check_level(SecondaryStructureResidue self) -> IMP::CheckLevel"""
7282 return _IMP_atom.SecondaryStructureResidue_get_check_level(self)
7285 def __eq__(self, *args):
7287 __eq__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7288 __eq__(SecondaryStructureResidue self, Particle d) -> bool
7290 return _IMP_atom.SecondaryStructureResidue___eq__(self, *args)
7293 def __ne__(self, *args):
7295 __ne__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7296 __ne__(SecondaryStructureResidue self, Particle d) -> bool
7298 return _IMP_atom.SecondaryStructureResidue___ne__(self, *args)
7301 def __le__(self, *args):
7303 __le__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7304 __le__(SecondaryStructureResidue self, Particle d) -> bool
7306 return _IMP_atom.SecondaryStructureResidue___le__(self, *args)
7309 def __lt__(self, *args):
7311 __lt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7312 __lt__(SecondaryStructureResidue self, Particle d) -> bool
7314 return _IMP_atom.SecondaryStructureResidue___lt__(self, *args)
7317 def __ge__(self, *args):
7319 __ge__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7320 __ge__(SecondaryStructureResidue self, Particle d) -> bool
7322 return _IMP_atom.SecondaryStructureResidue___ge__(self, *args)
7325 def __gt__(self, *args):
7327 __gt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7328 __gt__(SecondaryStructureResidue self, Particle d) -> bool
7330 return _IMP_atom.SecondaryStructureResidue___gt__(self, *args)
7334 """__hash__(SecondaryStructureResidue self) -> std::size_t"""
7335 return _IMP_atom.SecondaryStructureResidue___hash__(self)
7339 """__str__(SecondaryStructureResidue self) -> std::string"""
7340 return _IMP_atom.SecondaryStructureResidue___str__(self)
7344 """__repr__(SecondaryStructureResidue self) -> std::string"""
7345 return _IMP_atom.SecondaryStructureResidue___repr__(self)
7347 __swig_destroy__ = _IMP_atom.delete_SecondaryStructureResidue
7348 __del__ =
lambda self:
None
7349 SecondaryStructureResidue_swigregister = _IMP_atom.SecondaryStructureResidue_swigregister
7350 SecondaryStructureResidue_swigregister(SecondaryStructureResidue)
7352 def SecondaryStructureResidue_setup_particle(*args):
7354 setup_particle(Model m, ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7355 setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7356 SecondaryStructureResidue_setup_particle(Particle res_p) -> SecondaryStructureResidue
7358 return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
7360 def SecondaryStructureResidue_get_is_setup(*args):
7362 get_is_setup(_ParticleAdaptor p) -> bool
7363 SecondaryStructureResidue_get_is_setup(Model m, ParticleIndex pi) -> bool
7365 return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
7367 def SecondaryStructureResidue_get_prob_helix_key():
7368 """SecondaryStructureResidue_get_prob_helix_key() -> FloatKey"""
7369 return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
7371 def SecondaryStructureResidue_get_prob_strand_key():
7372 """SecondaryStructureResidue_get_prob_strand_key() -> FloatKey"""
7373 return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
7375 def SecondaryStructureResidue_get_prob_coil_key():
7376 """SecondaryStructureResidue_get_prob_coil_key() -> FloatKey"""
7377 return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
7382 setup_coarse_secondary_structure_residue(IMP::Particles const & ssr_ps, Model mdl, bool winner_takes_all_per_res=False) -> SecondaryStructureResidue
7383 setup_coarse_secondary_structure_residue(IMP::Particles const & ssr_ps, Model mdl) -> SecondaryStructureResidue
7385 return _IMP_atom.setup_coarse_secondary_structure_residue(ssr_ps, mdl, winner_takes_all_per_res)
7389 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
7390 setup_coarse_secondary_structure_residues(IMP::Particles const & ssr_ps, Model mdl, int coarse_factor, int start_res_num) -> IMP::atom::SecondaryStructureResidues
7392 return _IMP_atom.setup_coarse_secondary_structure_residues(ssr_ps, mdl, coarse_factor, start_res_num, winner_takes_all_per_res)
7395 """get_secondary_structure_match_score(SecondaryStructureResidue ssr1, SecondaryStructureResidue ssr2) -> IMP::Float"""
7396 return _IMP_atom.get_secondary_structure_match_score(ssr1, ssr2)
7398 def read_psipred(*args):
7400 read_psipred(TextInput inf, Model mdl) -> IMP::atom::SecondaryStructureResidues
7401 read_psipred(TextInput inf, IMP::Particles ps) -> IMP::atom::SecondaryStructureResidues
7403 return _IMP_atom.read_psipred(*args)
7405 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> class."""
7407 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7408 __repr__ = _swig_repr
7410 def __init__(self, *args):
7412 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0, std::string name) -> _ADopeBase
7413 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0) -> _ADopeBase
7415 this = _IMP_atom.new__ADopeBase(*args)
7417 self.this.append(this)
7418 except __builtin__.Exception:
7421 def do_get_inputs(self, m, pis):
7422 """do_get_inputs(_ADopeBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7423 return _IMP_atom._ADopeBase_do_get_inputs(self, m, pis)
7426 def get_score_functor(self):
7427 """get_score_functor(_ADopeBase self) -> Dope"""
7428 return _IMP_atom._ADopeBase_get_score_functor(self)
7431 def get_version_info(self):
7432 """get_version_info(_ADopeBase self) -> VersionInfo"""
7433 return _IMP_atom._ADopeBase_get_version_info(self)
7435 _ADopeBase_swigregister = _IMP_atom._ADopeBase_swigregister
7436 _ADopeBase_swigregister(_ADopeBase)
7439 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::DopeType,false,true,false)>)> class."""
7441 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7442 __repr__ = _swig_repr
7444 def __init__(self, *args):
7446 __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
7447 __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
7449 this = _IMP_atom.new__BDopeBase(*args)
7451 self.this.append(this)
7452 except __builtin__.Exception:
7455 def do_get_inputs(self, m, pis):
7456 """do_get_inputs(_BDopeBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7457 return _IMP_atom._BDopeBase_do_get_inputs(self, m, pis)
7460 def get_score_functor(self):
7461 """get_score_functor(_BDopeBase self) -> _DopeBase"""
7462 return _IMP_atom._BDopeBase_get_score_functor(self)
7465 def get_version_info(self):
7466 """get_version_info(_BDopeBase self) -> VersionInfo"""
7467 return _IMP_atom._BDopeBase_get_version_info(self)
7469 _BDopeBase_swigregister = _IMP_atom._BDopeBase_swigregister
7470 _BDopeBase_swigregister(_BDopeBase)
7473 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> class."""
7475 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7476 __repr__ = _swig_repr
7478 def __init__(self, *args):
7480 __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
7481 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::OrientedSoap >::DistanceScore const & t0) -> _OrientedSoapBase
7483 this = _IMP_atom.new__OrientedSoapBase(*args)
7485 self.this.append(this)
7486 except __builtin__.Exception:
7489 def do_get_inputs(self, m, pis):
7490 """do_get_inputs(_OrientedSoapBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7491 return _IMP_atom._OrientedSoapBase_do_get_inputs(self, m, pis)
7494 def get_score_functor(self):
7495 """get_score_functor(_OrientedSoapBase self) -> IMP::score_functor::OrientedSoap &"""
7496 return _IMP_atom._OrientedSoapBase_get_score_functor(self)
7499 def get_version_info(self):
7500 """get_version_info(_OrientedSoapBase self) -> VersionInfo"""
7501 return _IMP_atom._OrientedSoapBase_get_version_info(self)
7503 _OrientedSoapBase_swigregister = _IMP_atom._OrientedSoapBase_swigregister
7504 _OrientedSoapBase_swigregister(_OrientedSoapBase)
7507 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::ProteinLigandType,true,false)>)> class."""
7509 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7510 __repr__ = _swig_repr
7512 def __init__(self, *args):
7514 __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
7515 __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
7517 this = _IMP_atom.new__SPSFTB(*args)
7519 self.this.append(this)
7520 except __builtin__.Exception:
7523 def do_get_inputs(self, m, pis):
7524 """do_get_inputs(_SPSFTB self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7525 return _IMP_atom._SPSFTB_do_get_inputs(self, m, pis)
7528 def get_score_functor(self):
7529 """get_score_functor(_SPSFTB self) -> IMP::score_functor::Statistical< IMP::atom::ProteinLigandType,true,false,false > &"""
7530 return _IMP_atom._SPSFTB_get_score_functor(self)
7533 def get_version_info(self):
7534 """get_version_info(_SPSFTB self) -> VersionInfo"""
7535 return _IMP_atom._SPSFTB_get_version_info(self)
7537 _SPSFTB_swigregister = _IMP_atom._SPSFTB_swigregister
7538 _SPSFTB_swigregister(_SPSFTB)
7540 class _SPSTF(_SPSFTB):
7541 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> class."""
7543 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7544 __repr__ = _swig_repr
7546 def __init__(self, *args):
7548 __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file) -> _SPSTF
7549 __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSTF
7551 this = _IMP_atom.new__SPSTF(*args)
7553 self.this.append(this)
7554 except __builtin__.Exception:
7556 __swig_destroy__ = _IMP_atom.delete__SPSTF
7557 __del__ =
lambda self:
None
7558 _SPSTF_swigregister = _IMP_atom._SPSTF_swigregister
7559 _SPSTF_swigregister(_SPSTF)
7561 class _SPSFT(_BDopeBase):
7562 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> class."""
7564 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7565 __repr__ = _swig_repr
7567 def __init__(self, *args):
7569 __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file) -> _SPSFT
7570 __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSFT
7572 this = _IMP_atom.new__SPSFT(*args)
7574 self.this.append(this)
7575 except __builtin__.Exception:
7577 __swig_destroy__ = _IMP_atom.delete__SPSFT
7578 __del__ =
lambda self:
None
7579 _SPSFT_swigregister = _IMP_atom._SPSFT_swigregister
7580 _SPSFT_swigregister(_SPSFT)
7582 class ProteinLigandAtomPairScore(_SPSTF):
7583 """Proxy of C++ IMP::atom::ProteinLigandAtomPairScore class."""
7585 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7587 def __init__(self, *args):
7589 __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold) -> ProteinLigandAtomPairScore
7590 __init__(IMP::atom::ProteinLigandAtomPairScore self) -> ProteinLigandAtomPairScore
7591 __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold, TextInput data_file) -> ProteinLigandAtomPairScore
7593 this = _IMP_atom.new_ProteinLigandAtomPairScore(*args)
7595 self.this.append(this)
7596 except __builtin__.Exception:
7599 def get_maximum_distance(self):
7600 """get_maximum_distance(ProteinLigandAtomPairScore self) -> double"""
7601 return _IMP_atom.ProteinLigandAtomPairScore_get_maximum_distance(self)
7605 """__str__(ProteinLigandAtomPairScore self) -> std::string"""
7606 return _IMP_atom.ProteinLigandAtomPairScore___str__(self)
7610 """__repr__(ProteinLigandAtomPairScore self) -> std::string"""
7611 return _IMP_atom.ProteinLigandAtomPairScore___repr__(self)
7616 return _object_cast_to_ProteinLigandAtomPairScore(o)
7618 __swig_destroy__ = _IMP_atom.delete_ProteinLigandAtomPairScore
7619 __del__ =
lambda self:
None
7620 ProteinLigandAtomPairScore_swigregister = _IMP_atom.ProteinLigandAtomPairScore_swigregister
7621 ProteinLigandAtomPairScore_swigregister(ProteinLigandAtomPairScore)
7624 """Proxy of C++ IMP::atom::ProteinLigandRestraint class."""
7626 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7628 def __init__(self, *args):
7630 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold) -> ProteinLigandRestraint
7631 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand) -> ProteinLigandRestraint
7632 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold, TextInput data_file) -> ProteinLigandRestraint
7634 this = _IMP_atom.new_ProteinLigandRestraint(*args)
7636 self.this.append(this)
7637 except __builtin__.Exception:
7641 """__str__(ProteinLigandRestraint self) -> std::string"""
7642 return _IMP_atom.ProteinLigandRestraint___str__(self)
7646 """__repr__(ProteinLigandRestraint self) -> std::string"""
7647 return _IMP_atom.ProteinLigandRestraint___repr__(self)
7652 return _object_cast_to_ProteinLigandRestraint(o)
7654 __swig_destroy__ = _IMP_atom.delete_ProteinLigandRestraint
7655 __del__ =
lambda self:
None
7656 ProteinLigandRestraint_swigregister = _IMP_atom.ProteinLigandRestraint_swigregister
7657 ProteinLigandRestraint_swigregister(ProteinLigandRestraint)
7661 """add_protein_ligand_score_data(Hierarchy h)"""
7662 return _IMP_atom.add_protein_ligand_score_data(h)
7663 class AtomType(IMP._Value):
7664 """Proxy of C++ IMP::Key<(8974343)> class."""
7666 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7668 def __init__(self, *args):
7670 __init__(IMP::Key<(8974343)> self) -> AtomType
7671 __init__(IMP::Key<(8974343)> self, std::string const & c, bool is_implicit_add_permitted=True) -> AtomType
7672 __init__(IMP::Key<(8974343)> self, std::string const & c) -> AtomType
7673 __init__(IMP::Key<(8974343)> self, unsigned int i) -> AtomType
7675 this = _IMP_atom.new_AtomType(*args)
7677 self.this.append(this)
7678 except __builtin__.Exception:
7682 """add_key(std::string sc) -> unsigned int"""
7683 return _IMP_atom.AtomType_add_key(sc)
7685 add_key = staticmethod(add_key)
7687 def get_key_exists(sc):
7688 """get_key_exists(std::string sc) -> bool"""
7689 return _IMP_atom.AtomType_get_key_exists(sc)
7691 get_key_exists = staticmethod(get_key_exists)
7693 def get_string(self):
7694 """get_string(AtomType self) -> std::string const"""
7695 return _IMP_atom.AtomType_get_string(self)
7698 def __cmp__(self, o):
7699 """__cmp__(AtomType self, AtomType o) -> int"""
7700 return _IMP_atom.AtomType___cmp__(self, o)
7703 def __eq__(self, o):
7704 """__eq__(AtomType self, AtomType o) -> bool"""
7705 return _IMP_atom.AtomType___eq__(self, o)
7708 def __ne__(self, o):
7709 """__ne__(AtomType self, AtomType o) -> bool"""
7710 return _IMP_atom.AtomType___ne__(self, o)
7713 def __lt__(self, o):
7714 """__lt__(AtomType self, AtomType o) -> bool"""
7715 return _IMP_atom.AtomType___lt__(self, o)
7718 def __gt__(self, o):
7719 """__gt__(AtomType self, AtomType o) -> bool"""
7720 return _IMP_atom.AtomType___gt__(self, o)
7723 def __ge__(self, o):
7724 """__ge__(AtomType self, AtomType o) -> bool"""
7725 return _IMP_atom.AtomType___ge__(self, o)
7728 def __le__(self, o):
7729 """__le__(AtomType self, AtomType o) -> bool"""
7730 return _IMP_atom.AtomType___le__(self, o)
7734 """__hash__(AtomType self) -> std::size_t"""
7735 return _IMP_atom.AtomType___hash__(self)
7738 def show(self, *args):
7740 show(AtomType self, _ostream out)
7743 return _IMP_atom.AtomType_show(self, *args)
7746 def add_alias(old_key, new_name):
7747 """add_alias(AtomType old_key, std::string new_name) -> AtomType"""
7748 return _IMP_atom.AtomType_add_alias(old_key, new_name)
7750 add_alias = staticmethod(add_alias)
7752 def get_number_of_keys():
7753 """get_number_of_keys() -> unsigned int"""
7754 return _IMP_atom.AtomType_get_number_of_keys()
7756 get_number_of_keys = staticmethod(get_number_of_keys)
7759 """get_index(AtomType self) -> unsigned int"""
7760 return _IMP_atom.AtomType_get_index(self)
7764 """show_all(_ostream out)"""
7765 return _IMP_atom.AtomType_show_all(out)
7767 show_all = staticmethod(show_all)
7769 def get_all_strings():
7770 """get_all_strings() -> IMP::Vector< std::string >"""
7771 return _IMP_atom.AtomType_get_all_strings()
7773 get_all_strings = staticmethod(get_all_strings)
7775 def get_number_unique():
7776 """get_number_unique() -> unsigned int"""
7777 return _IMP_atom.AtomType_get_number_unique()
7779 get_number_unique = staticmethod(get_number_unique)
7782 """__str__(AtomType self) -> std::string"""
7783 return _IMP_atom.AtomType___str__(self)
7787 """__repr__(AtomType self) -> std::string"""
7788 return _IMP_atom.AtomType___repr__(self)
7790 __swig_destroy__ = _IMP_atom.delete_AtomType
7791 __del__ =
lambda self:
None
7792 AtomType_swigregister = _IMP_atom.AtomType_swigregister
7793 AtomType_swigregister(AtomType)
7795 def AtomType_add_key(sc):
7796 """AtomType_add_key(std::string sc) -> unsigned int"""
7797 return _IMP_atom.AtomType_add_key(sc)
7799 def AtomType_get_key_exists(sc):
7800 """AtomType_get_key_exists(std::string sc) -> bool"""
7801 return _IMP_atom.AtomType_get_key_exists(sc)
7803 def AtomType_add_alias(old_key, new_name):
7804 """AtomType_add_alias(AtomType old_key, std::string new_name) -> AtomType"""
7805 return _IMP_atom.AtomType_add_alias(old_key, new_name)
7807 def AtomType_get_number_of_keys():
7808 """AtomType_get_number_of_keys() -> unsigned int"""
7809 return _IMP_atom.AtomType_get_number_of_keys()
7811 def AtomType_show_all(out):
7812 """AtomType_show_all(_ostream out)"""
7813 return _IMP_atom.AtomType_show_all(out)
7815 def AtomType_get_all_strings():
7816 """AtomType_get_all_strings() -> IMP::Vector< std::string >"""
7817 return _IMP_atom.AtomType_get_all_strings()
7819 def AtomType_get_number_unique():
7820 """AtomType_get_number_unique() -> unsigned int"""
7821 return _IMP_atom.AtomType_get_number_unique()
7823 class ResidueType(IMP._Value):
7824 """Proxy of C++ IMP::Key<(90784334)> class."""
7826 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7828 def __init__(self, *args):
7830 __init__(IMP::Key<(90784334)> self) -> ResidueType
7831 __init__(IMP::Key<(90784334)> self, std::string const & c, bool is_implicit_add_permitted=True) -> ResidueType
7832 __init__(IMP::Key<(90784334)> self, std::string const & c) -> ResidueType
7833 __init__(IMP::Key<(90784334)> self, unsigned int i) -> ResidueType
7835 this = _IMP_atom.new_ResidueType(*args)
7837 self.this.append(this)
7838 except __builtin__.Exception:
7842 """add_key(std::string sc) -> unsigned int"""
7843 return _IMP_atom.ResidueType_add_key(sc)
7845 add_key = staticmethod(add_key)
7847 def get_key_exists(sc):
7848 """get_key_exists(std::string sc) -> bool"""
7849 return _IMP_atom.ResidueType_get_key_exists(sc)
7851 get_key_exists = staticmethod(get_key_exists)
7853 def get_string(self):
7854 """get_string(ResidueType self) -> std::string const"""
7855 return _IMP_atom.ResidueType_get_string(self)
7858 def __cmp__(self, o):
7859 """__cmp__(ResidueType self, ResidueType o) -> int"""
7860 return _IMP_atom.ResidueType___cmp__(self, o)
7863 def __eq__(self, o):
7864 """__eq__(ResidueType self, ResidueType o) -> bool"""
7865 return _IMP_atom.ResidueType___eq__(self, o)
7868 def __ne__(self, o):
7869 """__ne__(ResidueType self, ResidueType o) -> bool"""
7870 return _IMP_atom.ResidueType___ne__(self, o)
7873 def __lt__(self, o):
7874 """__lt__(ResidueType self, ResidueType o) -> bool"""
7875 return _IMP_atom.ResidueType___lt__(self, o)
7878 def __gt__(self, o):
7879 """__gt__(ResidueType self, ResidueType o) -> bool"""
7880 return _IMP_atom.ResidueType___gt__(self, o)
7883 def __ge__(self, o):
7884 """__ge__(ResidueType self, ResidueType o) -> bool"""
7885 return _IMP_atom.ResidueType___ge__(self, o)
7888 def __le__(self, o):
7889 """__le__(ResidueType self, ResidueType o) -> bool"""
7890 return _IMP_atom.ResidueType___le__(self, o)
7894 """__hash__(ResidueType self) -> std::size_t"""
7895 return _IMP_atom.ResidueType___hash__(self)
7898 def show(self, *args):
7900 show(ResidueType self, _ostream out)
7901 show(ResidueType self)
7903 return _IMP_atom.ResidueType_show(self, *args)
7906 def add_alias(old_key, new_name):
7907 """add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
7908 return _IMP_atom.ResidueType_add_alias(old_key, new_name)
7910 add_alias = staticmethod(add_alias)
7912 def get_number_of_keys():
7913 """get_number_of_keys() -> unsigned int"""
7914 return _IMP_atom.ResidueType_get_number_of_keys()
7916 get_number_of_keys = staticmethod(get_number_of_keys)
7919 """get_index(ResidueType self) -> unsigned int"""
7920 return _IMP_atom.ResidueType_get_index(self)
7924 """show_all(_ostream out)"""
7925 return _IMP_atom.ResidueType_show_all(out)
7927 show_all = staticmethod(show_all)
7929 def get_all_strings():
7930 """get_all_strings() -> IMP::Vector< std::string >"""
7931 return _IMP_atom.ResidueType_get_all_strings()
7933 get_all_strings = staticmethod(get_all_strings)
7935 def get_number_unique():
7936 """get_number_unique() -> unsigned int"""
7937 return _IMP_atom.ResidueType_get_number_unique()
7939 get_number_unique = staticmethod(get_number_unique)
7942 """__str__(ResidueType self) -> std::string"""
7943 return _IMP_atom.ResidueType___str__(self)
7947 """__repr__(ResidueType self) -> std::string"""
7948 return _IMP_atom.ResidueType___repr__(self)
7950 __swig_destroy__ = _IMP_atom.delete_ResidueType
7951 __del__ =
lambda self:
None
7952 ResidueType_swigregister = _IMP_atom.ResidueType_swigregister
7953 ResidueType_swigregister(ResidueType)
7955 def ResidueType_add_key(sc):
7956 """ResidueType_add_key(std::string sc) -> unsigned int"""
7957 return _IMP_atom.ResidueType_add_key(sc)
7959 def ResidueType_get_key_exists(sc):
7960 """ResidueType_get_key_exists(std::string sc) -> bool"""
7961 return _IMP_atom.ResidueType_get_key_exists(sc)
7963 def ResidueType_add_alias(old_key, new_name):
7964 """ResidueType_add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
7965 return _IMP_atom.ResidueType_add_alias(old_key, new_name)
7967 def ResidueType_get_number_of_keys():
7968 """ResidueType_get_number_of_keys() -> unsigned int"""
7969 return _IMP_atom.ResidueType_get_number_of_keys()
7971 def ResidueType_show_all(out):
7972 """ResidueType_show_all(_ostream out)"""
7973 return _IMP_atom.ResidueType_show_all(out)
7975 def ResidueType_get_all_strings():
7976 """ResidueType_get_all_strings() -> IMP::Vector< std::string >"""
7977 return _IMP_atom.ResidueType_get_all_strings()
7979 def ResidueType_get_number_unique():
7980 """ResidueType_get_number_unique() -> unsigned int"""
7981 return _IMP_atom.ResidueType_get_number_unique()
7983 class ChainType(IMP._Value):
7984 """Proxy of C++ IMP::Key<(90784336)> class."""
7986 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7988 def __init__(self, *args):
7990 __init__(IMP::Key<(90784336)> self) -> ChainType
7991 __init__(IMP::Key<(90784336)> self, std::string const & c, bool is_implicit_add_permitted=True) -> ChainType
7992 __init__(IMP::Key<(90784336)> self, std::string const & c) -> ChainType
7993 __init__(IMP::Key<(90784336)> self, unsigned int i) -> ChainType
7995 this = _IMP_atom.new_ChainType(*args)
7997 self.this.append(this)
7998 except __builtin__.Exception:
8002 """add_key(std::string sc) -> unsigned int"""
8003 return _IMP_atom.ChainType_add_key(sc)
8005 add_key = staticmethod(add_key)
8007 def get_key_exists(sc):
8008 """get_key_exists(std::string sc) -> bool"""
8009 return _IMP_atom.ChainType_get_key_exists(sc)
8011 get_key_exists = staticmethod(get_key_exists)
8013 def get_string(self):
8014 """get_string(ChainType self) -> std::string const"""
8015 return _IMP_atom.ChainType_get_string(self)
8018 def __cmp__(self, o):
8019 """__cmp__(ChainType self, ChainType o) -> int"""
8020 return _IMP_atom.ChainType___cmp__(self, o)
8023 def __eq__(self, o):
8024 """__eq__(ChainType self, ChainType o) -> bool"""
8025 return _IMP_atom.ChainType___eq__(self, o)
8028 def __ne__(self, o):
8029 """__ne__(ChainType self, ChainType o) -> bool"""
8030 return _IMP_atom.ChainType___ne__(self, o)
8033 def __lt__(self, o):
8034 """__lt__(ChainType self, ChainType o) -> bool"""
8035 return _IMP_atom.ChainType___lt__(self, o)
8038 def __gt__(self, o):
8039 """__gt__(ChainType self, ChainType o) -> bool"""
8040 return _IMP_atom.ChainType___gt__(self, o)
8043 def __ge__(self, o):
8044 """__ge__(ChainType self, ChainType o) -> bool"""
8045 return _IMP_atom.ChainType___ge__(self, o)
8048 def __le__(self, o):
8049 """__le__(ChainType self, ChainType o) -> bool"""
8050 return _IMP_atom.ChainType___le__(self, o)
8054 """__hash__(ChainType self) -> std::size_t"""
8055 return _IMP_atom.ChainType___hash__(self)
8058 def show(self, *args):
8060 show(ChainType self, _ostream out)
8061 show(ChainType self)
8063 return _IMP_atom.ChainType_show(self, *args)
8066 def add_alias(old_key, new_name):
8067 """add_alias(ChainType old_key, std::string new_name) -> ChainType"""
8068 return _IMP_atom.ChainType_add_alias(old_key, new_name)
8070 add_alias = staticmethod(add_alias)
8072 def get_number_of_keys():
8073 """get_number_of_keys() -> unsigned int"""
8074 return _IMP_atom.ChainType_get_number_of_keys()
8076 get_number_of_keys = staticmethod(get_number_of_keys)
8079 """get_index(ChainType self) -> unsigned int"""
8080 return _IMP_atom.ChainType_get_index(self)
8084 """show_all(_ostream out)"""
8085 return _IMP_atom.ChainType_show_all(out)
8087 show_all = staticmethod(show_all)
8089 def get_all_strings():
8090 """get_all_strings() -> IMP::Vector< std::string >"""
8091 return _IMP_atom.ChainType_get_all_strings()
8093 get_all_strings = staticmethod(get_all_strings)
8095 def get_number_unique():
8096 """get_number_unique() -> unsigned int"""
8097 return _IMP_atom.ChainType_get_number_unique()
8099 get_number_unique = staticmethod(get_number_unique)
8102 """__str__(ChainType self) -> std::string"""
8103 return _IMP_atom.ChainType___str__(self)
8107 """__repr__(ChainType self) -> std::string"""
8108 return _IMP_atom.ChainType___repr__(self)
8110 __swig_destroy__ = _IMP_atom.delete_ChainType
8111 __del__ =
lambda self:
None
8112 ChainType_swigregister = _IMP_atom.ChainType_swigregister
8113 ChainType_swigregister(ChainType)
8115 def ChainType_add_key(sc):
8116 """ChainType_add_key(std::string sc) -> unsigned int"""
8117 return _IMP_atom.ChainType_add_key(sc)
8119 def ChainType_get_key_exists(sc):
8120 """ChainType_get_key_exists(std::string sc) -> bool"""
8121 return _IMP_atom.ChainType_get_key_exists(sc)
8123 def ChainType_add_alias(old_key, new_name):
8124 """ChainType_add_alias(ChainType old_key, std::string new_name) -> ChainType"""
8125 return _IMP_atom.ChainType_add_alias(old_key, new_name)
8127 def ChainType_get_number_of_keys():
8128 """ChainType_get_number_of_keys() -> unsigned int"""
8129 return _IMP_atom.ChainType_get_number_of_keys()
8131 def ChainType_show_all(out):
8132 """ChainType_show_all(_ostream out)"""
8133 return _IMP_atom.ChainType_show_all(out)
8135 def ChainType_get_all_strings():
8136 """ChainType_get_all_strings() -> IMP::Vector< std::string >"""
8137 return _IMP_atom.ChainType_get_all_strings()
8139 def ChainType_get_number_unique():
8140 """ChainType_get_number_unique() -> unsigned int"""
8141 return _IMP_atom.ChainType_get_number_unique()
8143 UNKNOWN_ELEMENT = _IMP_atom.UNKNOWN_ELEMENT
8252 NUMBER_OF_ELEMENTS = _IMP_atom.NUMBER_OF_ELEMENTS
8255 """hash_value(IMP::atom::Element e) -> size_t"""
8256 return _IMP_atom.hash_value(e)
8257 class ElementTable(object):
8258 """Proxy of C++ IMP::atom::ElementTable class."""
8260 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8261 __repr__ = _swig_repr
8264 """__init__(IMP::atom::ElementTable self) -> ElementTable"""
8265 this = _IMP_atom.new_ElementTable()
8267 self.this.append(this)
8268 except __builtin__.Exception:
8271 def get_element(self, s):
8272 """get_element(ElementTable self, std::string const & s) -> IMP::atom::Element"""
8273 return _IMP_atom.ElementTable_get_element(self, s)
8276 def get_name(self, e):
8277 """get_name(ElementTable self, IMP::atom::Element e) -> std::string"""
8278 return _IMP_atom.ElementTable_get_name(self, e)
8282 """get_mass(ElementTable self, IMP::atom::Element e) -> IMP::Float"""
8283 return _IMP_atom.ElementTable_get_mass(self, e)
8285 __swig_destroy__ = _IMP_atom.delete_ElementTable
8286 __del__ =
lambda self:
None
8287 ElementTable_swigregister = _IMP_atom.ElementTable_swigregister
8288 ElementTable_swigregister(ElementTable)
8291 def get_element_table():
8292 """get_element_table() -> ElementTable"""
8293 return _IMP_atom.get_element_table()
8294 class Atom(Hierarchy):
8295 """Proxy of C++ IMP::atom::Atom class."""
8297 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8299 def __init__(self, *args):
8301 __init__(IMP::atom::Atom self) -> Atom
8302 __init__(IMP::atom::Atom self, Model m, ParticleIndex id) -> Atom
8303 __init__(IMP::atom::Atom self, _ParticleAdaptor d) -> Atom
8305 this = _IMP_atom.new_Atom(*args)
8307 self.this.append(this)
8308 except __builtin__.Exception:
8311 def show(self, *args):
8313 show(Atom self, _ostream out)
8316 return _IMP_atom.Atom_show(self, *args)
8319 def setup_particle(*args):
8321 setup_particle(Model m, ParticleIndex pi, Atom other) -> Atom
8322 setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
8323 setup_particle(Model m, ParticleIndex pi, AtomType atom_type) -> Atom
8324 setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
8326 return _IMP_atom.Atom_setup_particle(*args)
8328 setup_particle = staticmethod(setup_particle)
8330 def get_is_setup(*args):
8332 get_is_setup(_ParticleAdaptor p) -> bool
8333 get_is_setup(Model m, ParticleIndex pi) -> bool
8335 return _IMP_atom.Atom_get_is_setup(*args)
8337 get_is_setup = staticmethod(get_is_setup)
8339 def get_atom_type(self):
8340 """get_atom_type(Atom self) -> AtomType"""
8341 return _IMP_atom.Atom_get_atom_type(self)
8344 def set_atom_type(self, t):
8345 """set_atom_type(Atom self, AtomType t)"""
8346 return _IMP_atom.Atom_set_atom_type(self, t)
8349 def get_element(self):
8350 """get_element(Atom self) -> IMP::atom::Element"""
8351 return _IMP_atom.Atom_get_element(self)
8354 def set_element(self, e):
8355 """set_element(Atom self, IMP::atom::Element e)"""
8356 return _IMP_atom.Atom_set_element(self, e)
8359 def get_occupancy(self):
8360 """get_occupancy(Atom self) -> double"""
8361 return _IMP_atom.Atom_get_occupancy(self)
8364 def set_occupancy(self, occupancy):
8365 """set_occupancy(Atom self, double occupancy)"""
8366 return _IMP_atom.Atom_set_occupancy(self, occupancy)
8369 def get_temperature_factor(self):
8370 """get_temperature_factor(Atom self) -> double"""
8371 return _IMP_atom.Atom_get_temperature_factor(self)
8374 def set_temperature_factor(self, tempFactor):
8375 """set_temperature_factor(Atom self, double tempFactor)"""
8376 return _IMP_atom.Atom_set_temperature_factor(self, tempFactor)
8379 def get_input_index(self):
8380 """get_input_index(Atom self) -> IMP::Int"""
8381 return _IMP_atom.Atom_get_input_index(self)
8384 def set_input_index(self, t):
8385 """set_input_index(Atom self, IMP::Int t)"""
8386 return _IMP_atom.Atom_set_input_index(self, t)
8389 def get_atom_type_key():
8390 """get_atom_type_key() -> IntKey"""
8391 return _IMP_atom.Atom_get_atom_type_key()
8393 get_atom_type_key = staticmethod(get_atom_type_key)
8395 def get_element_key():
8396 """get_element_key() -> IntKey"""
8397 return _IMP_atom.Atom_get_element_key()
8399 get_element_key = staticmethod(get_element_key)
8401 def get_input_index_key():
8402 """get_input_index_key() -> IntKey"""
8403 return _IMP_atom.Atom_get_input_index_key()
8405 get_input_index_key = staticmethod(get_input_index_key)
8407 def get_occupancy_key():
8408 """get_occupancy_key() -> FloatKey"""
8409 return _IMP_atom.Atom_get_occupancy_key()
8411 get_occupancy_key = staticmethod(get_occupancy_key)
8413 def get_temperature_factor_key():
8414 """get_temperature_factor_key() -> FloatKey"""
8415 return _IMP_atom.Atom_get_temperature_factor_key()
8417 get_temperature_factor_key = staticmethod(get_temperature_factor_key)
8419 def add_attribute(self, *args):
8421 add_attribute(Atom self, FloatKey k, IMP::Float v, bool opt)
8422 add_attribute(Atom self, FloatKey a0, IMP::Float a1)
8423 add_attribute(Atom self, IntKey a0, IMP::Int a1)
8424 add_attribute(Atom self, StringKey a0, IMP::String a1)
8425 add_attribute(Atom self, ParticleIndexKey a0, Particle a1)
8426 add_attribute(Atom self, ObjectKey a0, Object a1)
8428 return _IMP_atom.Atom_add_attribute(self, *args)
8431 def get_value(self, *args):
8433 get_value(Atom self, FloatKey a0) -> IMP::Float
8434 get_value(Atom self, IntKey a0) -> IMP::Int
8435 get_value(Atom self, StringKey a0) -> IMP::String
8436 get_value(Atom self, ParticleIndexKey a0) -> Particle
8437 get_value(Atom self, ObjectKey a0) -> Object
8439 return _IMP_atom.Atom_get_value(self, *args)
8442 def set_value(self, *args):
8444 set_value(Atom self, FloatKey a0, IMP::Float a1)
8445 set_value(Atom self, IntKey a0, IMP::Int a1)
8446 set_value(Atom self, StringKey a0, IMP::String a1)
8447 set_value(Atom self, ParticleIndexKey a0, Particle a1)
8448 set_value(Atom self, ObjectKey a0, Object a1)
8450 return _IMP_atom.Atom_set_value(self, *args)
8453 def remove_attribute(self, *args):
8455 remove_attribute(Atom self, FloatKey a0)
8456 remove_attribute(Atom self, IntKey a0)
8457 remove_attribute(Atom self, StringKey a0)
8458 remove_attribute(Atom self, ParticleIndexKey a0)
8459 remove_attribute(Atom self, ObjectKey a0)
8461 return _IMP_atom.Atom_remove_attribute(self, *args)
8464 def has_attribute(self, *args):
8466 has_attribute(Atom self, FloatKey a0) -> bool
8467 has_attribute(Atom self, IntKey a0) -> bool
8468 has_attribute(Atom self, StringKey a0) -> bool
8469 has_attribute(Atom self, ParticleIndexKey a0) -> bool
8470 has_attribute(Atom self, ObjectKey a0) -> bool
8472 return _IMP_atom.Atom_has_attribute(self, *args)
8475 def get_derivative(self, a0):
8476 """get_derivative(Atom self, FloatKey a0) -> double"""
8477 return _IMP_atom.Atom_get_derivative(self, a0)
8481 """get_name(Atom self) -> std::string"""
8482 return _IMP_atom.Atom_get_name(self)
8485 def clear_caches(self):
8486 """clear_caches(Atom self)"""
8487 return _IMP_atom.Atom_clear_caches(self)
8490 def set_name(self, a0):
8491 """set_name(Atom self, std::string a0)"""
8492 return _IMP_atom.Atom_set_name(self, a0)
8496 """set_check_level(Atom self, IMP::CheckLevel a0)"""
8497 return _IMP_atom.Atom_set_check_level(self, a0)
8500 def add_to_derivative(self, a0, a1, a2):
8501 """add_to_derivative(Atom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
8502 return _IMP_atom.Atom_add_to_derivative(self, a0, a1, a2)
8505 def set_is_optimized(self, a0, a1):
8506 """set_is_optimized(Atom self, FloatKey a0, bool a1)"""
8507 return _IMP_atom.Atom_set_is_optimized(self, a0, a1)
8510 def get_is_optimized(self, a0):
8511 """get_is_optimized(Atom self, FloatKey a0) -> bool"""
8512 return _IMP_atom.Atom_get_is_optimized(self, a0)
8516 """get_check_level(Atom self) -> IMP::CheckLevel"""
8517 return _IMP_atom.Atom_get_check_level(self)
8520 def __eq__(self, *args):
8522 __eq__(Atom self, Atom o) -> bool
8523 __eq__(Atom self, Particle d) -> bool
8525 return _IMP_atom.Atom___eq__(self, *args)
8528 def __ne__(self, *args):
8530 __ne__(Atom self, Atom o) -> bool
8531 __ne__(Atom self, Particle d) -> bool
8533 return _IMP_atom.Atom___ne__(self, *args)
8536 def __le__(self, *args):
8538 __le__(Atom self, Atom o) -> bool
8539 __le__(Atom self, Particle d) -> bool
8541 return _IMP_atom.Atom___le__(self, *args)
8544 def __lt__(self, *args):
8546 __lt__(Atom self, Atom o) -> bool
8547 __lt__(Atom self, Particle d) -> bool
8549 return _IMP_atom.Atom___lt__(self, *args)
8552 def __ge__(self, *args):
8554 __ge__(Atom self, Atom o) -> bool
8555 __ge__(Atom self, Particle d) -> bool
8557 return _IMP_atom.Atom___ge__(self, *args)
8560 def __gt__(self, *args):
8562 __gt__(Atom self, Atom o) -> bool
8563 __gt__(Atom self, Particle d) -> bool
8565 return _IMP_atom.Atom___gt__(self, *args)
8569 """__hash__(Atom self) -> std::size_t"""
8570 return _IMP_atom.Atom___hash__(self)
8574 """__str__(Atom self) -> std::string"""
8575 return _IMP_atom.Atom___str__(self)
8579 """__repr__(Atom self) -> std::string"""
8580 return _IMP_atom.Atom___repr__(self)
8582 __swig_destroy__ = _IMP_atom.delete_Atom
8583 __del__ =
lambda self:
None
8584 Atom_swigregister = _IMP_atom.Atom_swigregister
8585 Atom_swigregister(Atom)
8586 AT_UNKNOWN = cvar.AT_UNKNOWN
8596 AT_HA1 = cvar.AT_HA1
8597 AT_HA2 = cvar.AT_HA2
8598 AT_HA3 = cvar.AT_HA3
8601 AT_HB1 = cvar.AT_HB1
8602 AT_HB2 = cvar.AT_HB2
8603 AT_HB3 = cvar.AT_HB3
8604 AT_OXT = cvar.AT_OXT
8605 AT_CH3 = cvar.AT_CH3
8608 AT_CG1 = cvar.AT_CG1
8609 AT_CG2 = cvar.AT_CG2
8611 AT_HG1 = cvar.AT_HG1
8612 AT_HG2 = cvar.AT_HG2
8613 AT_HG3 = cvar.AT_HG3
8614 AT_HG11 = cvar.AT_HG11
8615 AT_HG21 = cvar.AT_HG21
8616 AT_HG31 = cvar.AT_HG31
8617 AT_HG12 = cvar.AT_HG12
8618 AT_HG13 = cvar.AT_HG13
8619 AT_HG22 = cvar.AT_HG22
8620 AT_HG23 = cvar.AT_HG23
8621 AT_HG32 = cvar.AT_HG32
8623 AT_OG1 = cvar.AT_OG1
8626 AT_CD1 = cvar.AT_CD1
8627 AT_CD2 = cvar.AT_CD2
8629 AT_HD1 = cvar.AT_HD1
8630 AT_HD2 = cvar.AT_HD2
8631 AT_HD3 = cvar.AT_HD3
8632 AT_HD11 = cvar.AT_HD11
8633 AT_HD21 = cvar.AT_HD21
8634 AT_HD31 = cvar.AT_HD31
8635 AT_HD12 = cvar.AT_HD12
8636 AT_HD13 = cvar.AT_HD13
8637 AT_HD22 = cvar.AT_HD22
8638 AT_HD23 = cvar.AT_HD23
8639 AT_HD32 = cvar.AT_HD32
8641 AT_OD1 = cvar.AT_OD1
8642 AT_OD2 = cvar.AT_OD2
8643 AT_ND1 = cvar.AT_ND1
8644 AT_ND2 = cvar.AT_ND2
8646 AT_CE1 = cvar.AT_CE1
8647 AT_CE2 = cvar.AT_CE2
8648 AT_CE3 = cvar.AT_CE3
8650 AT_HE1 = cvar.AT_HE1
8651 AT_HE2 = cvar.AT_HE2
8652 AT_HE3 = cvar.AT_HE3
8653 AT_HE21 = cvar.AT_HE21
8654 AT_HE22 = cvar.AT_HE22
8655 AT_OE1 = cvar.AT_OE1
8656 AT_OE2 = cvar.AT_OE2
8658 AT_NE1 = cvar.AT_NE1
8659 AT_NE2 = cvar.AT_NE2
8661 AT_CZ2 = cvar.AT_CZ2
8662 AT_CZ3 = cvar.AT_CZ3
8665 AT_HZ1 = cvar.AT_HZ1
8666 AT_HZ2 = cvar.AT_HZ2
8667 AT_HZ3 = cvar.AT_HZ3
8668 AT_CH2 = cvar.AT_CH2
8669 AT_NH1 = cvar.AT_NH1
8670 AT_NH2 = cvar.AT_NH2
8673 AT_HH11 = cvar.AT_HH11
8674 AT_HH21 = cvar.AT_HH21
8675 AT_HH2 = cvar.AT_HH2
8676 AT_HH12 = cvar.AT_HH12
8677 AT_HH22 = cvar.AT_HH22
8678 AT_HH13 = cvar.AT_HH13
8679 AT_HH23 = cvar.AT_HH23
8680 AT_HH33 = cvar.AT_HH33
8682 AT_OP1 = cvar.AT_OP1
8683 AT_OP2 = cvar.AT_OP2
8684 AT_OP3 = cvar.AT_OP3
8685 AT_O5p = cvar.AT_O5p
8686 AT_C5p = cvar.AT_C5p
8687 AT_H5p = cvar.AT_H5p
8688 AT_H5pp = cvar.AT_H5pp
8689 AT_C4p = cvar.AT_C4p
8690 AT_H4p = cvar.AT_H4p
8691 AT_O4p = cvar.AT_O4p
8692 AT_C1p = cvar.AT_C1p
8693 AT_H1p = cvar.AT_H1p
8694 AT_C3p = cvar.AT_C3p
8695 AT_H3p = cvar.AT_H3p
8696 AT_O3p = cvar.AT_O3p
8697 AT_C2p = cvar.AT_C2p
8698 AT_H2p = cvar.AT_H2p
8699 AT_H2pp = cvar.AT_H2pp
8700 AT_O2p = cvar.AT_O2p
8701 AT_HO2p = cvar.AT_HO2p
8713 AT_H61 = cvar.AT_H61
8714 AT_H62 = cvar.AT_H62
8718 AT_H21 = cvar.AT_H21
8719 AT_H22 = cvar.AT_H22
8724 AT_H41 = cvar.AT_H41
8725 AT_H42 = cvar.AT_H42
8728 AT_H71 = cvar.AT_H71
8729 AT_H72 = cvar.AT_H72
8730 AT_H73 = cvar.AT_H73
8731 AT_O1A = cvar.AT_O1A
8732 AT_O2A = cvar.AT_O2A
8733 AT_O3A = cvar.AT_O3A
8734 AT_O1B = cvar.AT_O1B
8735 AT_O2B = cvar.AT_O2B
8736 AT_O3B = cvar.AT_O3B
8738 def Atom_setup_particle(*args):
8740 setup_particle(Model m, ParticleIndex pi, Atom other) -> Atom
8741 setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
8742 setup_particle(Model m, ParticleIndex pi, AtomType atom_type) -> Atom
8743 Atom_setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
8745 return _IMP_atom.Atom_setup_particle(*args)
8747 def Atom_get_is_setup(*args):
8749 get_is_setup(_ParticleAdaptor p) -> bool
8750 Atom_get_is_setup(Model m, ParticleIndex pi) -> bool
8752 return _IMP_atom.Atom_get_is_setup(*args)
8754 def Atom_get_atom_type_key():
8755 """Atom_get_atom_type_key() -> IntKey"""
8756 return _IMP_atom.Atom_get_atom_type_key()
8758 def Atom_get_element_key():
8759 """Atom_get_element_key() -> IntKey"""
8760 return _IMP_atom.Atom_get_element_key()
8762 def Atom_get_input_index_key():
8763 """Atom_get_input_index_key() -> IntKey"""
8764 return _IMP_atom.Atom_get_input_index_key()
8766 def Atom_get_occupancy_key():
8767 """Atom_get_occupancy_key() -> FloatKey"""
8768 return _IMP_atom.Atom_get_occupancy_key()
8770 def Atom_get_temperature_factor_key():
8771 """Atom_get_temperature_factor_key() -> FloatKey"""
8772 return _IMP_atom.Atom_get_temperature_factor_key()
8777 get_residue(Hierarchy mhd, unsigned int index) -> Hierarchy
8778 get_residue(Atom d, bool nothrow=False) -> Residue
8779 get_residue(Atom d) -> Residue
8781 return _IMP_atom.get_residue(*args)
8784 """get_atom(Residue rd, AtomType at) -> Atom"""
8785 return _IMP_atom.get_atom(rd, at)
8788 """add_atom_type(std::string name, IMP::atom::Element e) -> AtomType"""
8789 return _IMP_atom.add_atom_type(name, e)
8791 def get_element_for_atom_type(at):
8792 """get_element_for_atom_type(AtomType at) -> IMP::atom::Element"""
8793 return _IMP_atom.get_element_for_atom_type(at)
8796 """get_atom_type_exists(std::string name) -> bool"""
8797 return _IMP_atom.get_atom_type_exists(name)
8798 class Residue(Hierarchy):
8799 """Proxy of C++ IMP::atom::Residue class."""
8801 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8803 def __init__(self, *args):
8805 __init__(IMP::atom::Residue self) -> Residue
8806 __init__(IMP::atom::Residue self, Model m, ParticleIndex id) -> Residue
8807 __init__(IMP::atom::Residue self, _ParticleAdaptor d) -> Residue
8809 this = _IMP_atom.new_Residue(*args)
8811 self.this.append(this)
8812 except __builtin__.Exception:
8815 def show(self, *args):
8817 show(Residue self, _ostream out)
8820 return _IMP_atom.Residue_show(self, *args)
8823 def setup_particle(*args):
8825 setup_particle(Model m, ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
8826 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
8827 setup_particle(Model m, ParticleIndex pi, ResidueType t, int index) -> Residue
8828 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
8829 setup_particle(Model m, ParticleIndex pi, ResidueType t) -> Residue
8830 setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
8831 setup_particle(Model m, ParticleIndex pi, Residue other) -> Residue
8832 setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
8834 return _IMP_atom.Residue_setup_particle(*args)
8836 setup_particle = staticmethod(setup_particle)
8838 def get_is_setup(*args):
8840 get_is_setup(_ParticleAdaptor p) -> bool
8841 get_is_setup(Model m, ParticleIndex pi) -> bool
8843 return _IMP_atom.Residue_get_is_setup(*args)
8845 get_is_setup = staticmethod(get_is_setup)
8847 def get_residue_type(self):
8848 """get_residue_type(Residue self) -> ResidueType"""
8849 return _IMP_atom.Residue_get_residue_type(self)
8852 def set_residue_type(self, t):
8853 """set_residue_type(Residue self, ResidueType t)"""
8854 return _IMP_atom.Residue_set_residue_type(self, t)
8857 def get_is_protein(self):
8858 """get_is_protein(Residue self) -> bool"""
8859 return _IMP_atom.Residue_get_is_protein(self)
8862 def get_is_dna(self):
8863 """get_is_dna(Residue self) -> bool"""
8864 return _IMP_atom.Residue_get_is_dna(self)
8867 def get_is_rna(self):
8868 """get_is_rna(Residue self) -> bool"""
8869 return _IMP_atom.Residue_get_is_rna(self)
8873 """get_index(Residue self) -> IMP::Int"""
8874 return _IMP_atom.Residue_get_index(self)
8877 def set_index(self, t):
8878 """set_index(Residue self, IMP::Int t)"""
8879 return _IMP_atom.Residue_set_index(self, t)
8882 def get_insertion_code(self):
8883 """get_insertion_code(Residue self) -> char"""
8884 return _IMP_atom.Residue_get_insertion_code(self)
8887 def set_insertion_code(self, insertion_code):
8888 """set_insertion_code(Residue self, char insertion_code)"""
8889 return _IMP_atom.Residue_set_insertion_code(self, insertion_code)
8892 def get_index_key():
8893 """get_index_key() -> IntKey"""
8894 return _IMP_atom.Residue_get_index_key()
8896 get_index_key = staticmethod(get_index_key)
8898 def get_residue_type_key():
8899 """get_residue_type_key() -> IntKey"""
8900 return _IMP_atom.Residue_get_residue_type_key()
8902 get_residue_type_key = staticmethod(get_residue_type_key)
8904 def get_insertion_code_key():
8905 """get_insertion_code_key() -> IntKey"""
8906 return _IMP_atom.Residue_get_insertion_code_key()
8908 get_insertion_code_key = staticmethod(get_insertion_code_key)
8910 def add_attribute(self, *args):
8912 add_attribute(Residue self, FloatKey k, IMP::Float v, bool opt)
8913 add_attribute(Residue self, FloatKey a0, IMP::Float a1)
8914 add_attribute(Residue self, IntKey a0, IMP::Int a1)
8915 add_attribute(Residue self, StringKey a0, IMP::String a1)
8916 add_attribute(Residue self, ParticleIndexKey a0, Particle a1)
8917 add_attribute(Residue self, ObjectKey a0, Object a1)
8919 return _IMP_atom.Residue_add_attribute(self, *args)
8922 def get_value(self, *args):
8924 get_value(Residue self, FloatKey a0) -> IMP::Float
8925 get_value(Residue self, IntKey a0) -> IMP::Int
8926 get_value(Residue self, StringKey a0) -> IMP::String
8927 get_value(Residue self, ParticleIndexKey a0) -> Particle
8928 get_value(Residue self, ObjectKey a0) -> Object
8930 return _IMP_atom.Residue_get_value(self, *args)
8933 def set_value(self, *args):
8935 set_value(Residue self, FloatKey a0, IMP::Float a1)
8936 set_value(Residue self, IntKey a0, IMP::Int a1)
8937 set_value(Residue self, StringKey a0, IMP::String a1)
8938 set_value(Residue self, ParticleIndexKey a0, Particle a1)
8939 set_value(Residue self, ObjectKey a0, Object a1)
8941 return _IMP_atom.Residue_set_value(self, *args)
8944 def remove_attribute(self, *args):
8946 remove_attribute(Residue self, FloatKey a0)
8947 remove_attribute(Residue self, IntKey a0)
8948 remove_attribute(Residue self, StringKey a0)
8949 remove_attribute(Residue self, ParticleIndexKey a0)
8950 remove_attribute(Residue self, ObjectKey a0)
8952 return _IMP_atom.Residue_remove_attribute(self, *args)
8955 def has_attribute(self, *args):
8957 has_attribute(Residue self, FloatKey a0) -> bool
8958 has_attribute(Residue self, IntKey a0) -> bool
8959 has_attribute(Residue self, StringKey a0) -> bool
8960 has_attribute(Residue self, ParticleIndexKey a0) -> bool
8961 has_attribute(Residue self, ObjectKey a0) -> bool
8963 return _IMP_atom.Residue_has_attribute(self, *args)
8966 def get_derivative(self, a0):
8967 """get_derivative(Residue self, FloatKey a0) -> double"""
8968 return _IMP_atom.Residue_get_derivative(self, a0)
8972 """get_name(Residue self) -> std::string"""
8973 return _IMP_atom.Residue_get_name(self)
8976 def clear_caches(self):
8977 """clear_caches(Residue self)"""
8978 return _IMP_atom.Residue_clear_caches(self)
8981 def set_name(self, a0):
8982 """set_name(Residue self, std::string a0)"""
8983 return _IMP_atom.Residue_set_name(self, a0)
8987 """set_check_level(Residue self, IMP::CheckLevel a0)"""
8988 return _IMP_atom.Residue_set_check_level(self, a0)
8991 def add_to_derivative(self, a0, a1, a2):
8992 """add_to_derivative(Residue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
8993 return _IMP_atom.Residue_add_to_derivative(self, a0, a1, a2)
8996 def set_is_optimized(self, a0, a1):
8997 """set_is_optimized(Residue self, FloatKey a0, bool a1)"""
8998 return _IMP_atom.Residue_set_is_optimized(self, a0, a1)
9001 def get_is_optimized(self, a0):
9002 """get_is_optimized(Residue self, FloatKey a0) -> bool"""
9003 return _IMP_atom.Residue_get_is_optimized(self, a0)
9007 """get_check_level(Residue self) -> IMP::CheckLevel"""
9008 return _IMP_atom.Residue_get_check_level(self)
9011 def __eq__(self, *args):
9013 __eq__(Residue self, Residue o) -> bool
9014 __eq__(Residue self, Particle d) -> bool
9016 return _IMP_atom.Residue___eq__(self, *args)
9019 def __ne__(self, *args):
9021 __ne__(Residue self, Residue o) -> bool
9022 __ne__(Residue self, Particle d) -> bool
9024 return _IMP_atom.Residue___ne__(self, *args)
9027 def __le__(self, *args):
9029 __le__(Residue self, Residue o) -> bool
9030 __le__(Residue self, Particle d) -> bool
9032 return _IMP_atom.Residue___le__(self, *args)
9035 def __lt__(self, *args):
9037 __lt__(Residue self, Residue o) -> bool
9038 __lt__(Residue self, Particle d) -> bool
9040 return _IMP_atom.Residue___lt__(self, *args)
9043 def __ge__(self, *args):
9045 __ge__(Residue self, Residue o) -> bool
9046 __ge__(Residue self, Particle d) -> bool
9048 return _IMP_atom.Residue___ge__(self, *args)
9051 def __gt__(self, *args):
9053 __gt__(Residue self, Residue o) -> bool
9054 __gt__(Residue self, Particle d) -> bool
9056 return _IMP_atom.Residue___gt__(self, *args)
9060 """__hash__(Residue self) -> std::size_t"""
9061 return _IMP_atom.Residue___hash__(self)
9065 """__str__(Residue self) -> std::string"""
9066 return _IMP_atom.Residue___str__(self)
9070 """__repr__(Residue self) -> std::string"""
9071 return _IMP_atom.Residue___repr__(self)
9073 __swig_destroy__ = _IMP_atom.delete_Residue
9074 __del__ =
lambda self:
None
9075 Residue_swigregister = _IMP_atom.Residue_swigregister
9076 Residue_swigregister(Residue)
9114 def Residue_setup_particle(*args):
9116 setup_particle(Model m, ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
9117 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
9118 setup_particle(Model m, ParticleIndex pi, ResidueType t, int index) -> Residue
9119 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
9120 setup_particle(Model m, ParticleIndex pi, ResidueType t) -> Residue
9121 setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
9122 setup_particle(Model m, ParticleIndex pi, Residue other) -> Residue
9123 Residue_setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
9125 return _IMP_atom.Residue_setup_particle(*args)
9127 def Residue_get_is_setup(*args):
9129 get_is_setup(_ParticleAdaptor p) -> bool
9130 Residue_get_is_setup(Model m, ParticleIndex pi) -> bool
9132 return _IMP_atom.Residue_get_is_setup(*args)
9134 def Residue_get_index_key():
9135 """Residue_get_index_key() -> IntKey"""
9136 return _IMP_atom.Residue_get_index_key()
9138 def Residue_get_residue_type_key():
9139 """Residue_get_residue_type_key() -> IntKey"""
9140 return _IMP_atom.Residue_get_residue_type_key()
9142 def Residue_get_insertion_code_key():
9143 """Residue_get_insertion_code_key() -> IntKey"""
9144 return _IMP_atom.Residue_get_insertion_code_key()
9148 """get_next_residue(Residue rd) -> Hierarchy"""
9149 return _IMP_atom.get_next_residue(rd)
9152 """get_previous_residue(Residue rd) -> Hierarchy"""
9153 return _IMP_atom.get_previous_residue(rd)
9156 """get_one_letter_code(ResidueType c) -> char"""
9157 return _IMP_atom.get_one_letter_code(c)
9158 BALLS = _IMP_atom.BALLS
9159 DENSITIES = _IMP_atom.DENSITIES
9160 class Representation(Hierarchy):
9161 """Proxy of C++ IMP::atom::Representation class."""
9163 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9165 def setup_particle(*args):
9167 setup_particle(Model m, ParticleIndex pi) -> Representation
9168 setup_particle(_ParticleAdaptor decorator) -> Representation
9169 setup_particle(Model m, ParticleIndex pi, double resolution) -> Representation
9170 setup_particle(_ParticleAdaptor decorator, double resolution) -> Representation
9171 setup_particle(Model m, ParticleIndex pi, Representation other) -> Representation
9172 setup_particle(_ParticleAdaptor decorator, Representation other) -> Representation
9174 return _IMP_atom.Representation_setup_particle(*args)
9176 setup_particle = staticmethod(setup_particle)
9178 def __init__(self, *args):
9180 __init__(IMP::atom::Representation self) -> Representation
9181 __init__(IMP::atom::Representation self, Model m, ParticleIndex id) -> Representation
9182 __init__(IMP::atom::Representation self, _ParticleAdaptor d) -> Representation
9184 this = _IMP_atom.new_Representation(*args)
9186 self.this.append(this)
9187 except __builtin__.Exception:
9190 def show(self, *args):
9192 show(Representation self, _ostream out)
9193 show(Representation self)
9195 return _IMP_atom.Representation_show(self, *args)
9198 def get_is_setup(*args):
9200 get_is_setup(_ParticleAdaptor p) -> bool
9201 get_is_setup(Model m, ParticleIndex pi) -> bool
9203 return _IMP_atom.Representation_get_is_setup(*args)
9205 get_is_setup = staticmethod(get_is_setup)
9209 get_representation(Representation self, double resolution, IMP::atom::RepresentationType type) -> Hierarchy
9210 get_representation(Representation self, double resolution) -> Hierarchy
9212 return _IMP_atom.Representation_get_representation(self, *args)
9215 def get_representations(self, *args):
9217 get_representations(Representation self, IMP::atom::RepresentationType type) -> IMP::atom::Hierarchies
9218 get_representations(Representation self) -> IMP::atom::Hierarchies
9220 return _IMP_atom.Representation_get_representations(self, *args)
9223 def add_representation(self, *args):
9225 add_representation(Representation self, _ParticleIndexAdaptor rep, IMP::atom::RepresentationType type, double resolution=-1)
9226 add_representation(Representation self, _ParticleIndexAdaptor rep, IMP::atom::RepresentationType type)
9227 add_representation(Representation self, _ParticleIndexAdaptor rep)
9229 return _IMP_atom.Representation_add_representation(self, *args)
9232 def get_resolutions(self, *args):
9234 get_resolutions(Representation self, IMP::atom::RepresentationType type) -> IMP::Floats
9235 get_resolutions(Representation self) -> IMP::Floats
9237 return _IMP_atom.Representation_get_resolutions(self, *args)
9240 def update_parents(self):
9241 """update_parents(Representation self)"""
9242 return _IMP_atom.Representation_update_parents(self)
9245 def add_attribute(self, *args):
9247 add_attribute(Representation self, FloatKey k, IMP::Float v, bool opt)
9248 add_attribute(Representation self, FloatKey a0, IMP::Float a1)
9249 add_attribute(Representation self, IntKey a0, IMP::Int a1)
9250 add_attribute(Representation self, StringKey a0, IMP::String a1)
9251 add_attribute(Representation self, ParticleIndexKey a0, Particle a1)
9252 add_attribute(Representation self, ObjectKey a0, Object a1)
9254 return _IMP_atom.Representation_add_attribute(self, *args)
9257 def get_value(self, *args):
9259 get_value(Representation self, FloatKey a0) -> IMP::Float
9260 get_value(Representation self, IntKey a0) -> IMP::Int
9261 get_value(Representation self, StringKey a0) -> IMP::String
9262 get_value(Representation self, ParticleIndexKey a0) -> Particle
9263 get_value(Representation self, ObjectKey a0) -> Object
9265 return _IMP_atom.Representation_get_value(self, *args)
9268 def set_value(self, *args):
9270 set_value(Representation self, FloatKey a0, IMP::Float a1)
9271 set_value(Representation self, IntKey a0, IMP::Int a1)
9272 set_value(Representation self, StringKey a0, IMP::String a1)
9273 set_value(Representation self, ParticleIndexKey a0, Particle a1)
9274 set_value(Representation self, ObjectKey a0, Object a1)
9276 return _IMP_atom.Representation_set_value(self, *args)
9279 def remove_attribute(self, *args):
9281 remove_attribute(Representation self, FloatKey a0)
9282 remove_attribute(Representation self, IntKey a0)
9283 remove_attribute(Representation self, StringKey a0)
9284 remove_attribute(Representation self, ParticleIndexKey a0)
9285 remove_attribute(Representation self, ObjectKey a0)
9287 return _IMP_atom.Representation_remove_attribute(self, *args)
9290 def has_attribute(self, *args):
9292 has_attribute(Representation self, FloatKey a0) -> bool
9293 has_attribute(Representation self, IntKey a0) -> bool
9294 has_attribute(Representation self, StringKey a0) -> bool
9295 has_attribute(Representation self, ParticleIndexKey a0) -> bool
9296 has_attribute(Representation self, ObjectKey a0) -> bool
9298 return _IMP_atom.Representation_has_attribute(self, *args)
9301 def get_derivative(self, a0):
9302 """get_derivative(Representation self, FloatKey a0) -> double"""
9303 return _IMP_atom.Representation_get_derivative(self, a0)
9307 """get_name(Representation self) -> std::string"""
9308 return _IMP_atom.Representation_get_name(self)
9311 def clear_caches(self):
9312 """clear_caches(Representation self)"""
9313 return _IMP_atom.Representation_clear_caches(self)
9316 def set_name(self, a0):
9317 """set_name(Representation self, std::string a0)"""
9318 return _IMP_atom.Representation_set_name(self, a0)
9322 """set_check_level(Representation self, IMP::CheckLevel a0)"""
9323 return _IMP_atom.Representation_set_check_level(self, a0)
9326 def add_to_derivative(self, a0, a1, a2):
9327 """add_to_derivative(Representation self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
9328 return _IMP_atom.Representation_add_to_derivative(self, a0, a1, a2)
9331 def set_is_optimized(self, a0, a1):
9332 """set_is_optimized(Representation self, FloatKey a0, bool a1)"""
9333 return _IMP_atom.Representation_set_is_optimized(self, a0, a1)
9336 def get_is_optimized(self, a0):
9337 """get_is_optimized(Representation self, FloatKey a0) -> bool"""
9338 return _IMP_atom.Representation_get_is_optimized(self, a0)
9342 """get_check_level(Representation self) -> IMP::CheckLevel"""
9343 return _IMP_atom.Representation_get_check_level(self)
9346 def __eq__(self, *args):
9348 __eq__(Representation self, Representation o) -> bool
9349 __eq__(Representation self, Particle d) -> bool
9351 return _IMP_atom.Representation___eq__(self, *args)
9354 def __ne__(self, *args):
9356 __ne__(Representation self, Representation o) -> bool
9357 __ne__(Representation self, Particle d) -> bool
9359 return _IMP_atom.Representation___ne__(self, *args)
9362 def __le__(self, *args):
9364 __le__(Representation self, Representation o) -> bool
9365 __le__(Representation self, Particle d) -> bool
9367 return _IMP_atom.Representation___le__(self, *args)
9370 def __lt__(self, *args):
9372 __lt__(Representation self, Representation o) -> bool
9373 __lt__(Representation self, Particle d) -> bool
9375 return _IMP_atom.Representation___lt__(self, *args)
9378 def __ge__(self, *args):
9380 __ge__(Representation self, Representation o) -> bool
9381 __ge__(Representation self, Particle d) -> bool
9383 return _IMP_atom.Representation___ge__(self, *args)
9386 def __gt__(self, *args):
9388 __gt__(Representation self, Representation o) -> bool
9389 __gt__(Representation self, Particle d) -> bool
9391 return _IMP_atom.Representation___gt__(self, *args)
9395 """__hash__(Representation self) -> std::size_t"""
9396 return _IMP_atom.Representation___hash__(self)
9400 """__str__(Representation self) -> std::string"""
9401 return _IMP_atom.Representation___str__(self)
9405 """__repr__(Representation self) -> std::string"""
9406 return _IMP_atom.Representation___repr__(self)
9408 __swig_destroy__ = _IMP_atom.delete_Representation
9409 __del__ =
lambda self:
None
9410 Representation_swigregister = _IMP_atom.Representation_swigregister
9411 Representation_swigregister(Representation)
9412 ALL_RESOLUTIONS = cvar.ALL_RESOLUTIONS
9414 def Representation_setup_particle(*args):
9416 setup_particle(Model m, ParticleIndex pi) -> Representation
9417 setup_particle(_ParticleAdaptor decorator) -> Representation
9418 setup_particle(Model m, ParticleIndex pi, double resolution) -> Representation
9419 setup_particle(_ParticleAdaptor decorator, double resolution) -> Representation
9420 setup_particle(Model m, ParticleIndex pi, Representation other) -> Representation
9421 Representation_setup_particle(_ParticleAdaptor decorator, Representation other) -> Representation
9423 return _IMP_atom.Representation_setup_particle(*args)
9425 def Representation_get_is_setup(*args):
9427 get_is_setup(_ParticleAdaptor p) -> bool
9428 Representation_get_is_setup(Model m, ParticleIndex pi) -> bool
9430 return _IMP_atom.Representation_get_is_setup(*args)
9435 get_resolution(Model m, ParticleIndex pi) -> double
9436 get_resolution(Hierarchy h) -> double
9438 return _IMP_atom.get_resolution(*args)
9442 get_representation(Hierarchy h, bool nothrow=False) -> Representation
9443 get_representation(Hierarchy h) -> Representation
9445 return _IMP_atom.get_representation(h, nothrow)
9449 show_with_representations(Hierarchy h, _ostream out)
9450 show_with_representations(Hierarchy h)
9452 return _IMP_atom.show_with_representations(*args)
9453 class State(Hierarchy):
9454 """Proxy of C++ IMP::atom::State class."""
9456 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9458 def setup_particle(*args):
9460 setup_particle(Model m, ParticleIndex pi, unsigned int index) -> State
9461 setup_particle(_ParticleAdaptor decorator, unsigned int index) -> State
9462 setup_particle(Model m, ParticleIndex pi, State other) -> State
9463 setup_particle(_ParticleAdaptor decorator, State other) -> State
9465 return _IMP_atom.State_setup_particle(*args)
9467 setup_particle = staticmethod(setup_particle)
9469 def __init__(self, *args):
9471 __init__(IMP::atom::State self) -> State
9472 __init__(IMP::atom::State self, Model m, ParticleIndex id) -> State
9473 __init__(IMP::atom::State self, _ParticleAdaptor d) -> State
9475 this = _IMP_atom.new_State(*args)
9477 self.this.append(this)
9478 except __builtin__.Exception:
9481 def show(self, *args):
9483 show(State self, _ostream out)
9486 return _IMP_atom.State_show(self, *args)
9489 def get_is_setup(*args):
9491 get_is_setup(_ParticleAdaptor p) -> bool
9492 get_is_setup(Model m, ParticleIndex pi) -> bool
9494 return _IMP_atom.State_get_is_setup(*args)
9496 get_is_setup = staticmethod(get_is_setup)
9499 """get_state_index(State self) -> unsigned int"""
9500 return _IMP_atom.State_get_state_index(self)
9503 def add_attribute(self, *args):
9505 add_attribute(State self, FloatKey k, IMP::Float v, bool opt)
9506 add_attribute(State self, FloatKey a0, IMP::Float a1)
9507 add_attribute(State self, IntKey a0, IMP::Int a1)
9508 add_attribute(State self, StringKey a0, IMP::String a1)
9509 add_attribute(State self, ParticleIndexKey a0, Particle a1)
9510 add_attribute(State self, ObjectKey a0, Object a1)
9512 return _IMP_atom.State_add_attribute(self, *args)
9515 def get_value(self, *args):
9517 get_value(State self, FloatKey a0) -> IMP::Float
9518 get_value(State self, IntKey a0) -> IMP::Int
9519 get_value(State self, StringKey a0) -> IMP::String
9520 get_value(State self, ParticleIndexKey a0) -> Particle
9521 get_value(State self, ObjectKey a0) -> Object
9523 return _IMP_atom.State_get_value(self, *args)
9526 def set_value(self, *args):
9528 set_value(State self, FloatKey a0, IMP::Float a1)
9529 set_value(State self, IntKey a0, IMP::Int a1)
9530 set_value(State self, StringKey a0, IMP::String a1)
9531 set_value(State self, ParticleIndexKey a0, Particle a1)
9532 set_value(State self, ObjectKey a0, Object a1)
9534 return _IMP_atom.State_set_value(self, *args)
9537 def remove_attribute(self, *args):
9539 remove_attribute(State self, FloatKey a0)
9540 remove_attribute(State self, IntKey a0)
9541 remove_attribute(State self, StringKey a0)
9542 remove_attribute(State self, ParticleIndexKey a0)
9543 remove_attribute(State self, ObjectKey a0)
9545 return _IMP_atom.State_remove_attribute(self, *args)
9548 def has_attribute(self, *args):
9550 has_attribute(State self, FloatKey a0) -> bool
9551 has_attribute(State self, IntKey a0) -> bool
9552 has_attribute(State self, StringKey a0) -> bool
9553 has_attribute(State self, ParticleIndexKey a0) -> bool
9554 has_attribute(State self, ObjectKey a0) -> bool
9556 return _IMP_atom.State_has_attribute(self, *args)
9559 def get_derivative(self, a0):
9560 """get_derivative(State self, FloatKey a0) -> double"""
9561 return _IMP_atom.State_get_derivative(self, a0)
9565 """get_name(State self) -> std::string"""
9566 return _IMP_atom.State_get_name(self)
9569 def clear_caches(self):
9570 """clear_caches(State self)"""
9571 return _IMP_atom.State_clear_caches(self)
9574 def set_name(self, a0):
9575 """set_name(State self, std::string a0)"""
9576 return _IMP_atom.State_set_name(self, a0)
9580 """set_check_level(State self, IMP::CheckLevel a0)"""
9581 return _IMP_atom.State_set_check_level(self, a0)
9584 def add_to_derivative(self, a0, a1, a2):
9585 """add_to_derivative(State self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
9586 return _IMP_atom.State_add_to_derivative(self, a0, a1, a2)
9589 def set_is_optimized(self, a0, a1):
9590 """set_is_optimized(State self, FloatKey a0, bool a1)"""
9591 return _IMP_atom.State_set_is_optimized(self, a0, a1)
9594 def get_is_optimized(self, a0):
9595 """get_is_optimized(State self, FloatKey a0) -> bool"""
9596 return _IMP_atom.State_get_is_optimized(self, a0)
9600 """get_check_level(State self) -> IMP::CheckLevel"""
9601 return _IMP_atom.State_get_check_level(self)
9604 def __eq__(self, *args):
9606 __eq__(State self, State o) -> bool
9607 __eq__(State self, Particle d) -> bool
9609 return _IMP_atom.State___eq__(self, *args)
9612 def __ne__(self, *args):
9614 __ne__(State self, State o) -> bool
9615 __ne__(State self, Particle d) -> bool
9617 return _IMP_atom.State___ne__(self, *args)
9620 def __le__(self, *args):
9622 __le__(State self, State o) -> bool
9623 __le__(State self, Particle d) -> bool
9625 return _IMP_atom.State___le__(self, *args)
9628 def __lt__(self, *args):
9630 __lt__(State self, State o) -> bool
9631 __lt__(State self, Particle d) -> bool
9633 return _IMP_atom.State___lt__(self, *args)
9636 def __ge__(self, *args):
9638 __ge__(State self, State o) -> bool
9639 __ge__(State self, Particle d) -> bool
9641 return _IMP_atom.State___ge__(self, *args)
9644 def __gt__(self, *args):
9646 __gt__(State self, State o) -> bool
9647 __gt__(State self, Particle d) -> bool
9649 return _IMP_atom.State___gt__(self, *args)
9653 """__hash__(State self) -> std::size_t"""
9654 return _IMP_atom.State___hash__(self)
9658 """__str__(State self) -> std::string"""
9659 return _IMP_atom.State___str__(self)
9663 """__repr__(State self) -> std::string"""
9664 return _IMP_atom.State___repr__(self)
9666 __swig_destroy__ = _IMP_atom.delete_State
9667 __del__ =
lambda self:
None
9668 State_swigregister = _IMP_atom.State_swigregister
9669 State_swigregister(State)
9671 def State_setup_particle(*args):
9673 setup_particle(Model m, ParticleIndex pi, unsigned int index) -> State
9674 setup_particle(_ParticleAdaptor decorator, unsigned int index) -> State
9675 setup_particle(Model m, ParticleIndex pi, State other) -> State
9676 State_setup_particle(_ParticleAdaptor decorator, State other) -> State
9678 return _IMP_atom.State_setup_particle(*args)
9680 def State_get_is_setup(*args):
9682 get_is_setup(_ParticleAdaptor p) -> bool
9683 State_get_is_setup(Model m, ParticleIndex pi) -> bool
9685 return _IMP_atom.State_get_is_setup(*args)
9689 """get_state_index(Hierarchy h) -> int"""
9690 return _IMP_atom.get_state_index(h)
9693 """get_phi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
9694 return _IMP_atom.get_phi_dihedral_atoms(rd)
9697 """get_psi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
9698 return _IMP_atom.get_psi_dihedral_atoms(rd)
9699 class Molecule(Hierarchy):
9700 """Proxy of C++ IMP::atom::Molecule class."""
9702 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9704 def __init__(self, *args):
9706 __init__(IMP::atom::Molecule self) -> Molecule
9707 __init__(IMP::atom::Molecule self, Model m, ParticleIndex id) -> Molecule
9708 __init__(IMP::atom::Molecule self, _ParticleAdaptor d) -> Molecule
9710 this = _IMP_atom.new_Molecule(*args)
9712 self.this.append(this)
9713 except __builtin__.Exception:
9716 def show(self, *args):
9718 show(Molecule self, _ostream out)
9721 return _IMP_atom.Molecule_show(self, *args)
9724 def setup_particle(*args):
9726 setup_particle(Model m, ParticleIndex pi) -> Molecule
9727 setup_particle(_ParticleAdaptor decorator) -> Molecule
9728 setup_particle(Model m, ParticleIndex pi, Molecule other) -> Molecule
9729 setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
9731 return _IMP_atom.Molecule_setup_particle(*args)
9733 setup_particle = staticmethod(setup_particle)
9735 def get_is_setup(*args):
9737 get_is_setup(_ParticleAdaptor p) -> bool
9738 get_is_setup(Model m, ParticleIndex pi) -> bool
9740 return _IMP_atom.Molecule_get_is_setup(*args)
9742 get_is_setup = staticmethod(get_is_setup)
9744 def add_attribute(self, *args):
9746 add_attribute(Molecule self, FloatKey k, IMP::Float v, bool opt)
9747 add_attribute(Molecule self, FloatKey a0, IMP::Float a1)
9748 add_attribute(Molecule self, IntKey a0, IMP::Int a1)
9749 add_attribute(Molecule self, StringKey a0, IMP::String a1)
9750 add_attribute(Molecule self, ParticleIndexKey a0, Particle a1)
9751 add_attribute(Molecule self, ObjectKey a0, Object a1)
9753 return _IMP_atom.Molecule_add_attribute(self, *args)
9756 def get_value(self, *args):
9758 get_value(Molecule self, FloatKey a0) -> IMP::Float
9759 get_value(Molecule self, IntKey a0) -> IMP::Int
9760 get_value(Molecule self, StringKey a0) -> IMP::String
9761 get_value(Molecule self, ParticleIndexKey a0) -> Particle
9762 get_value(Molecule self, ObjectKey a0) -> Object
9764 return _IMP_atom.Molecule_get_value(self, *args)
9767 def set_value(self, *args):
9769 set_value(Molecule self, FloatKey a0, IMP::Float a1)
9770 set_value(Molecule self, IntKey a0, IMP::Int a1)
9771 set_value(Molecule self, StringKey a0, IMP::String a1)
9772 set_value(Molecule self, ParticleIndexKey a0, Particle a1)
9773 set_value(Molecule self, ObjectKey a0, Object a1)
9775 return _IMP_atom.Molecule_set_value(self, *args)
9778 def remove_attribute(self, *args):
9780 remove_attribute(Molecule self, FloatKey a0)
9781 remove_attribute(Molecule self, IntKey a0)
9782 remove_attribute(Molecule self, StringKey a0)
9783 remove_attribute(Molecule self, ParticleIndexKey a0)
9784 remove_attribute(Molecule self, ObjectKey a0)
9786 return _IMP_atom.Molecule_remove_attribute(self, *args)
9789 def has_attribute(self, *args):
9791 has_attribute(Molecule self, FloatKey a0) -> bool
9792 has_attribute(Molecule self, IntKey a0) -> bool
9793 has_attribute(Molecule self, StringKey a0) -> bool
9794 has_attribute(Molecule self, ParticleIndexKey a0) -> bool
9795 has_attribute(Molecule self, ObjectKey a0) -> bool
9797 return _IMP_atom.Molecule_has_attribute(self, *args)
9800 def get_derivative(self, a0):
9801 """get_derivative(Molecule self, FloatKey a0) -> double"""
9802 return _IMP_atom.Molecule_get_derivative(self, a0)
9806 """get_name(Molecule self) -> std::string"""
9807 return _IMP_atom.Molecule_get_name(self)
9810 def clear_caches(self):
9811 """clear_caches(Molecule self)"""
9812 return _IMP_atom.Molecule_clear_caches(self)
9815 def set_name(self, a0):
9816 """set_name(Molecule self, std::string a0)"""
9817 return _IMP_atom.Molecule_set_name(self, a0)
9821 """set_check_level(Molecule self, IMP::CheckLevel a0)"""
9822 return _IMP_atom.Molecule_set_check_level(self, a0)
9825 def add_to_derivative(self, a0, a1, a2):
9826 """add_to_derivative(Molecule self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
9827 return _IMP_atom.Molecule_add_to_derivative(self, a0, a1, a2)
9830 def set_is_optimized(self, a0, a1):
9831 """set_is_optimized(Molecule self, FloatKey a0, bool a1)"""
9832 return _IMP_atom.Molecule_set_is_optimized(self, a0, a1)
9835 def get_is_optimized(self, a0):
9836 """get_is_optimized(Molecule self, FloatKey a0) -> bool"""
9837 return _IMP_atom.Molecule_get_is_optimized(self, a0)
9841 """get_check_level(Molecule self) -> IMP::CheckLevel"""
9842 return _IMP_atom.Molecule_get_check_level(self)
9845 def __eq__(self, *args):
9847 __eq__(Molecule self, Molecule o) -> bool
9848 __eq__(Molecule self, Particle d) -> bool
9850 return _IMP_atom.Molecule___eq__(self, *args)
9853 def __ne__(self, *args):
9855 __ne__(Molecule self, Molecule o) -> bool
9856 __ne__(Molecule self, Particle d) -> bool
9858 return _IMP_atom.Molecule___ne__(self, *args)
9861 def __le__(self, *args):
9863 __le__(Molecule self, Molecule o) -> bool
9864 __le__(Molecule self, Particle d) -> bool
9866 return _IMP_atom.Molecule___le__(self, *args)
9869 def __lt__(self, *args):
9871 __lt__(Molecule self, Molecule o) -> bool
9872 __lt__(Molecule self, Particle d) -> bool
9874 return _IMP_atom.Molecule___lt__(self, *args)
9877 def __ge__(self, *args):
9879 __ge__(Molecule self, Molecule o) -> bool
9880 __ge__(Molecule self, Particle d) -> bool
9882 return _IMP_atom.Molecule___ge__(self, *args)
9885 def __gt__(self, *args):
9887 __gt__(Molecule self, Molecule o) -> bool
9888 __gt__(Molecule self, Particle d) -> bool
9890 return _IMP_atom.Molecule___gt__(self, *args)
9894 """__hash__(Molecule self) -> std::size_t"""
9895 return _IMP_atom.Molecule___hash__(self)
9899 """__str__(Molecule self) -> std::string"""
9900 return _IMP_atom.Molecule___str__(self)
9904 """__repr__(Molecule self) -> std::string"""
9905 return _IMP_atom.Molecule___repr__(self)
9907 __swig_destroy__ = _IMP_atom.delete_Molecule
9908 __del__ =
lambda self:
None
9909 Molecule_swigregister = _IMP_atom.Molecule_swigregister
9910 Molecule_swigregister(Molecule)
9912 def Molecule_setup_particle(*args):
9914 setup_particle(Model m, ParticleIndex pi) -> Molecule
9915 setup_particle(_ParticleAdaptor decorator) -> Molecule
9916 setup_particle(Model m, ParticleIndex pi, Molecule other) -> Molecule
9917 Molecule_setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
9919 return _IMP_atom.Molecule_setup_particle(*args)
9921 def Molecule_get_is_setup(*args):
9923 get_is_setup(_ParticleAdaptor p) -> bool
9924 Molecule_get_is_setup(Model m, ParticleIndex pi) -> bool
9926 return _IMP_atom.Molecule_get_is_setup(*args)
9930 """get_molecule_name(Hierarchy h) -> std::string"""
9931 return _IMP_atom.get_molecule_name(h)
9932 class Copy(Molecule):
9933 """Proxy of C++ IMP::atom::Copy class."""
9935 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9937 def get_copy_index_key():
9938 """get_copy_index_key() -> IntKey"""
9939 return _IMP_atom.Copy_get_copy_index_key()
9941 get_copy_index_key = staticmethod(get_copy_index_key)
9943 def __init__(self, *args):
9945 __init__(IMP::atom::Copy self) -> Copy
9946 __init__(IMP::atom::Copy self, Model m, ParticleIndex id) -> Copy
9947 __init__(IMP::atom::Copy self, _ParticleAdaptor d) -> Copy
9949 this = _IMP_atom.new_Copy(*args)
9951 self.this.append(this)
9952 except __builtin__.Exception:
9955 def show(self, *args):
9957 show(Copy self, _ostream out)
9960 return _IMP_atom.Copy_show(self, *args)
9963 def setup_particle(*args):
9965 setup_particle(Model m, ParticleIndex pi, IMP::Int number) -> Copy
9966 setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
9968 return _IMP_atom.Copy_setup_particle(*args)
9970 setup_particle = staticmethod(setup_particle)
9972 def get_is_setup(*args):
9974 get_is_setup(_ParticleAdaptor p) -> bool
9975 get_is_setup(Model m, ParticleIndex pi) -> bool
9977 return _IMP_atom.Copy_get_is_setup(*args)
9979 get_is_setup = staticmethod(get_is_setup)
9982 """get_copy_index(Copy self) -> int"""
9983 return _IMP_atom.Copy_get_copy_index(self)
9986 def add_attribute(self, *args):
9988 add_attribute(Copy self, FloatKey k, IMP::Float v, bool opt)
9989 add_attribute(Copy self, FloatKey a0, IMP::Float a1)
9990 add_attribute(Copy self, IntKey a0, IMP::Int a1)
9991 add_attribute(Copy self, StringKey a0, IMP::String a1)
9992 add_attribute(Copy self, ParticleIndexKey a0, Particle a1)
9993 add_attribute(Copy self, ObjectKey a0, Object a1)
9995 return _IMP_atom.Copy_add_attribute(self, *args)
9998 def get_value(self, *args):
10000 get_value(Copy self, FloatKey a0) -> IMP::Float
10001 get_value(Copy self, IntKey a0) -> IMP::Int
10002 get_value(Copy self, StringKey a0) -> IMP::String
10003 get_value(Copy self, ParticleIndexKey a0) -> Particle
10004 get_value(Copy self, ObjectKey a0) -> Object
10006 return _IMP_atom.Copy_get_value(self, *args)
10009 def set_value(self, *args):
10011 set_value(Copy self, FloatKey a0, IMP::Float a1)
10012 set_value(Copy self, IntKey a0, IMP::Int a1)
10013 set_value(Copy self, StringKey a0, IMP::String a1)
10014 set_value(Copy self, ParticleIndexKey a0, Particle a1)
10015 set_value(Copy self, ObjectKey a0, Object a1)
10017 return _IMP_atom.Copy_set_value(self, *args)
10020 def remove_attribute(self, *args):
10022 remove_attribute(Copy self, FloatKey a0)
10023 remove_attribute(Copy self, IntKey a0)
10024 remove_attribute(Copy self, StringKey a0)
10025 remove_attribute(Copy self, ParticleIndexKey a0)
10026 remove_attribute(Copy self, ObjectKey a0)
10028 return _IMP_atom.Copy_remove_attribute(self, *args)
10031 def has_attribute(self, *args):
10033 has_attribute(Copy self, FloatKey a0) -> bool
10034 has_attribute(Copy self, IntKey a0) -> bool
10035 has_attribute(Copy self, StringKey a0) -> bool
10036 has_attribute(Copy self, ParticleIndexKey a0) -> bool
10037 has_attribute(Copy self, ObjectKey a0) -> bool
10039 return _IMP_atom.Copy_has_attribute(self, *args)
10042 def get_derivative(self, a0):
10043 """get_derivative(Copy self, FloatKey a0) -> double"""
10044 return _IMP_atom.Copy_get_derivative(self, a0)
10047 def get_name(self):
10048 """get_name(Copy self) -> std::string"""
10049 return _IMP_atom.Copy_get_name(self)
10052 def clear_caches(self):
10053 """clear_caches(Copy self)"""
10054 return _IMP_atom.Copy_clear_caches(self)
10057 def set_name(self, a0):
10058 """set_name(Copy self, std::string a0)"""
10059 return _IMP_atom.Copy_set_name(self, a0)
10063 """set_check_level(Copy self, IMP::CheckLevel a0)"""
10064 return _IMP_atom.Copy_set_check_level(self, a0)
10067 def add_to_derivative(self, a0, a1, a2):
10068 """add_to_derivative(Copy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
10069 return _IMP_atom.Copy_add_to_derivative(self, a0, a1, a2)
10072 def set_is_optimized(self, a0, a1):
10073 """set_is_optimized(Copy self, FloatKey a0, bool a1)"""
10074 return _IMP_atom.Copy_set_is_optimized(self, a0, a1)
10077 def get_is_optimized(self, a0):
10078 """get_is_optimized(Copy self, FloatKey a0) -> bool"""
10079 return _IMP_atom.Copy_get_is_optimized(self, a0)
10083 """get_check_level(Copy self) -> IMP::CheckLevel"""
10084 return _IMP_atom.Copy_get_check_level(self)
10087 def __eq__(self, *args):
10089 __eq__(Copy self, Copy o) -> bool
10090 __eq__(Copy self, Particle d) -> bool
10092 return _IMP_atom.Copy___eq__(self, *args)
10095 def __ne__(self, *args):
10097 __ne__(Copy self, Copy o) -> bool
10098 __ne__(Copy self, Particle d) -> bool
10100 return _IMP_atom.Copy___ne__(self, *args)
10103 def __le__(self, *args):
10105 __le__(Copy self, Copy o) -> bool
10106 __le__(Copy self, Particle d) -> bool
10108 return _IMP_atom.Copy___le__(self, *args)
10111 def __lt__(self, *args):
10113 __lt__(Copy self, Copy o) -> bool
10114 __lt__(Copy self, Particle d) -> bool
10116 return _IMP_atom.Copy___lt__(self, *args)
10119 def __ge__(self, *args):
10121 __ge__(Copy self, Copy o) -> bool
10122 __ge__(Copy self, Particle d) -> bool
10124 return _IMP_atom.Copy___ge__(self, *args)
10127 def __gt__(self, *args):
10129 __gt__(Copy self, Copy o) -> bool
10130 __gt__(Copy self, Particle d) -> bool
10132 return _IMP_atom.Copy___gt__(self, *args)
10135 def __hash__(self):
10136 """__hash__(Copy self) -> std::size_t"""
10137 return _IMP_atom.Copy___hash__(self)
10141 """__str__(Copy self) -> std::string"""
10142 return _IMP_atom.Copy___str__(self)
10145 def __repr__(self):
10146 """__repr__(Copy self) -> std::string"""
10147 return _IMP_atom.Copy___repr__(self)
10149 __swig_destroy__ = _IMP_atom.delete_Copy
10150 __del__ =
lambda self:
None
10151 Copy_swigregister = _IMP_atom.Copy_swigregister
10152 Copy_swigregister(Copy)
10154 def Copy_get_copy_index_key():
10155 """Copy_get_copy_index_key() -> IntKey"""
10156 return _IMP_atom.Copy_get_copy_index_key()
10158 def Copy_setup_particle(*args):
10160 setup_particle(Model m, ParticleIndex pi, IMP::Int number) -> Copy
10161 Copy_setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
10163 return _IMP_atom.Copy_setup_particle(*args)
10165 def Copy_get_is_setup(*args):
10167 get_is_setup(_ParticleAdaptor p) -> bool
10168 Copy_get_is_setup(Model m, ParticleIndex pi) -> bool
10170 return _IMP_atom.Copy_get_is_setup(*args)
10174 """get_copy_index(Hierarchy h) -> int"""
10175 return _IMP_atom.get_copy_index(h)
10176 class Selection(IMP._ParticleIndexesAdaptor):
10177 """Proxy of C++ IMP::atom::Selection class."""
10179 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10180 NONE = _IMP_atom.Selection_NONE
10181 C = _IMP_atom.Selection_C
10182 N = _IMP_atom.Selection_N
10184 def __init__(self, *args):
10186 __init__(IMP::atom::Selection self) -> Selection
10187 __init__(IMP::atom::Selection self, Hierarchy h) -> Selection
10188 __init__(IMP::atom::Selection self, Particle h) -> Selection
10189 __init__(IMP::atom::Selection self, Model m, IMP::ParticleIndexes const & pis) -> Selection
10190 __init__(IMP::atom::Selection self, IMP::ParticlesTemp const & h) -> Selection
10192 this = _IMP_atom.new_Selection(*args)
10194 self.this.append(this)
10195 except __builtin__.Exception:
10199 """create_clone(Selection self) -> Selection"""
10200 return _IMP_atom.Selection_create_clone(self)
10203 def get_hierarchies(self):
10204 """get_hierarchies(Selection self) -> IMP::atom::Hierarchies"""
10205 return _IMP_atom.Selection_get_hierarchies(self)
10208 def set_molecules(self, mols):
10209 """set_molecules(Selection self, IMP::Strings mols)"""
10210 return _IMP_atom.Selection_set_molecules(self, mols)
10213 def set_resolution(self, r):
10214 """set_resolution(Selection self, double r)"""
10215 return _IMP_atom.Selection_set_resolution(self, r)
10218 def set_representation_type(self, t):
10219 """set_representation_type(Selection self, IMP::atom::RepresentationType t)"""
10220 return _IMP_atom.Selection_set_representation_type(self, t)
10223 def set_state_index(self, state):
10224 """set_state_index(Selection self, int state)"""
10225 return _IMP_atom.Selection_set_state_index(self, state)
10228 def set_state_indexes(self, states):
10229 """set_state_indexes(Selection self, IMP::Ints states)"""
10230 return _IMP_atom.Selection_set_state_indexes(self, states)
10233 def set_terminus(self, t):
10234 """set_terminus(Selection self, IMP::atom::Selection::Terminus t)"""
10235 return _IMP_atom.Selection_set_terminus(self, t)
10238 def set_element(self, e):
10239 """set_element(Selection self, IMP::atom::Element e)"""
10240 return _IMP_atom.Selection_set_element(self, e)
10243 def set_chain_ids(self, chains):
10244 """set_chain_ids(Selection self, IMP::Strings chains)"""
10245 return _IMP_atom.Selection_set_chain_ids(self, chains)
10248 def set_chains(self, chains):
10249 """set_chains(Selection self, IMP::Strings chains)"""
10250 return _IMP_atom.Selection_set_chains(self, chains)
10253 def set_residue_indexes(self, indexes):
10254 """set_residue_indexes(Selection self, IMP::Ints indexes)"""
10255 return _IMP_atom.Selection_set_residue_indexes(self, indexes)
10258 def set_atom_types(self, types):
10259 """set_atom_types(Selection self, IMP::atom::AtomTypes types)"""
10260 return _IMP_atom.Selection_set_atom_types(self, types)
10263 def set_residue_types(self, types):
10264 """set_residue_types(Selection self, IMP::atom::ResidueTypes types)"""
10265 return _IMP_atom.Selection_set_residue_types(self, types)
10268 def set_domains(self, names):
10269 """set_domains(Selection self, IMP::Strings names)"""
10270 return _IMP_atom.Selection_set_domains(self, names)
10273 def set_molecule(self, mol):
10274 """set_molecule(Selection self, std::string mol)"""
10275 return _IMP_atom.Selection_set_molecule(self, mol)
10278 def set_chain_id(self, c):
10279 """set_chain_id(Selection self, std::string c)"""
10280 return _IMP_atom.Selection_set_chain_id(self, c)
10283 def set_chain(self, c):
10284 """set_chain(Selection self, std::string c)"""
10285 return _IMP_atom.Selection_set_chain(self, c)
10288 def set_residue_index(self, i):
10289 """set_residue_index(Selection self, int i)"""
10290 return _IMP_atom.Selection_set_residue_index(self, i)
10293 def set_atom_type(self, types):
10294 """set_atom_type(Selection self, AtomType types)"""
10295 return _IMP_atom.Selection_set_atom_type(self, types)
10298 def set_residue_type(self, type):
10299 """set_residue_type(Selection self, ResidueType type)"""
10300 return _IMP_atom.Selection_set_residue_type(self, type)
10303 def set_domain(self, name):
10304 """set_domain(Selection self, std::string name)"""
10305 return _IMP_atom.Selection_set_domain(self, name)
10308 def set_copy_index(self, copy):
10309 """set_copy_index(Selection self, unsigned int copy)"""
10310 return _IMP_atom.Selection_set_copy_index(self, copy)
10313 def set_copy_indexes(self, copies):
10314 """set_copy_indexes(Selection self, IMP::Ints copies)"""
10315 return _IMP_atom.Selection_set_copy_indexes(self, copies)
10318 def set_particle_type(self, t):
10319 """set_particle_type(Selection self, ParticleType t)"""
10320 return _IMP_atom.Selection_set_particle_type(self, t)
10323 def set_particle_types(self, t):
10324 """set_particle_types(Selection self, IMP::core::ParticleTypes t)"""
10325 return _IMP_atom.Selection_set_particle_types(self, t)
10328 def set_hierarchy_types(self, types):
10329 """set_hierarchy_types(Selection self, IMP::Ints types)"""
10330 return _IMP_atom.Selection_set_hierarchy_types(self, types)
10333 def set_intersection(self, s):
10334 """set_intersection(Selection self, Selection s)"""
10335 return _IMP_atom.Selection_set_intersection(self, s)
10338 def set_union(self, s):
10339 """set_union(Selection self, Selection s)"""
10340 return _IMP_atom.Selection_set_union(self, s)
10343 def set_symmetric_difference(self, s):
10344 """set_symmetric_difference(Selection self, Selection s)"""
10345 return _IMP_atom.Selection_set_symmetric_difference(self, s)
10348 def set_difference(self, s):
10349 """set_difference(Selection self, Selection s)"""
10350 return _IMP_atom.Selection_set_difference(self, s)
10353 def get_selected_particles(self, with_representation=True):
10355 get_selected_particles(Selection self, bool with_representation=True) -> IMP::ParticlesTemp
10356 get_selected_particles(Selection self) -> IMP::ParticlesTemp
10358 return _IMP_atom.Selection_get_selected_particles(self, with_representation)
10361 def get_selected_particle_indexes(self, with_representation=True):
10363 get_selected_particle_indexes(Selection self, bool with_representation=True) -> IMP::ParticleIndexes
10364 get_selected_particle_indexes(Selection self) -> IMP::ParticleIndexes
10366 return _IMP_atom.Selection_get_selected_particle_indexes(self, with_representation)
10369 def show(self, *args):
10371 show(Selection self, _ostream out)
10372 show(Selection self)
10374 return _IMP_atom.Selection_show(self, *args)
10378 """__str__(Selection self) -> std::string"""
10379 return _IMP_atom.Selection___str__(self)
10382 def __repr__(self):
10383 """__repr__(Selection self) -> std::string"""
10384 return _IMP_atom.Selection___repr__(self)
10387 def __init__(self, hierarchy=None,
10388 hierarchies=
None, **params):
10389 if hierarchy
and hierarchies:
10390 raise RuntimeError(
"You can't pass both hierarchy and hierarchies to Selection")
10392 this = _IMP_atom.new_Selection(hierarchy)
10393 try: self.this.append(this)
10394 except: self.this = this
10396 this = _IMP_atom.new_Selection(hierarchies)
10397 try: self.this.append(this)
10398 except: self.this = this
10400 raise ValueError(
"Either hierarchy or hierarchies must be provided.")
10401 for k
in params.keys():
10402 eval(
"self.set_%s(params[k])"%k)
10404 def union(self, s):
10405 news = self.create_clone()
10406 news.union_update(s)
10408 def intersection(self, s):
10409 news = self.create_clone()
10410 news.intersection_update(s)
10412 def symmetric_difference(self, s):
10413 news = self.create_clone()
10414 news.symmetric_difference_update(s)
10416 def difference(self, s):
10417 news = self.create_clone()
10418 news.difference_update(s)
10420 def union_update(self, s):
10423 def intersection_update(self, s):
10424 self.set_intersection(s)
10426 def symmetric_difference_update(self, s):
10427 self.set_symmetric_difference(s)
10429 def difference_update(self, s):
10430 self.set_difference(s)
10433 __and__ = intersection
10434 __xor__ = symmetric_difference
10435 __sub__ = difference
10436 __ior__ = union_update
10437 __iand__ = intersection_update
10438 __ixor__ = symmetric_difference_update
10439 __isub__ = difference_update
10441 __swig_destroy__ = _IMP_atom.delete_Selection
10442 __del__ =
lambda self:
None
10443 Selection_swigregister = _IMP_atom.Selection_swigregister
10444 Selection_swigregister(Selection)
10449 create_distance_restraint(Selection n0, Selection n1, double x0, double k, std::string name) -> Restraint
10450 create_distance_restraint(Selection n0, Selection n1, double x0, double k) -> Restraint
10452 return _IMP_atom.create_distance_restraint(*args)
10456 create_connectivity_restraint(IMP::atom::Selections const & s, double k, std::string name) -> Restraint
10457 create_connectivity_restraint(IMP::atom::Selections const & s, double k) -> Restraint
10458 create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k, std::string name) -> Restraint
10459 create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k) -> Restraint
10461 return _IMP_atom.create_connectivity_restraint(*args)
10465 create_internal_connectivity_restraint(Selection s, double k, std::string name) -> Restraint
10466 create_internal_connectivity_restraint(Selection s, double k) -> Restraint
10467 create_internal_connectivity_restraint(Selection s, double x0, double k, std::string name) -> Restraint
10468 create_internal_connectivity_restraint(Selection s, double x0, double k) -> Restraint
10470 return _IMP_atom.create_internal_connectivity_restraint(*args)
10474 create_cover(Selection s, std::string name) -> XYZR
10475 create_cover(Selection s) -> XYZR
10477 return _IMP_atom.create_cover(*args)
10481 get_mass(ResidueType c) -> double
10482 get_mass(Selection s) -> double
10484 return _IMP_atom.get_mass(*args)
10487 """get_volume(Selection s) -> double"""
10488 return _IMP_atom.get_volume(s)
10491 """get_surface_area(Selection s) -> double"""
10492 return _IMP_atom.get_surface_area(s)
10496 get_leaves(Hierarchy h) -> IMP::atom::Hierarchies
10497 get_leaves(IMP::atom::Hierarchies const & h) -> IMP::atom::Hierarchies
10498 get_leaves(Selection h) -> IMP::atom::Hierarchies
10500 return _IMP_atom.get_leaves(*args)
10502 """Proxy of C++ IMP::atom::SelectionGeometry class."""
10504 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10506 def __init__(self, *args):
10508 __init__(IMP::atom::SelectionGeometry self, Selection d, std::string name) -> SelectionGeometry
10509 __init__(IMP::atom::SelectionGeometry self, Selection d) -> SelectionGeometry
10511 this = _IMP_atom.new_SelectionGeometry(*args)
10513 self.this.append(this)
10514 except __builtin__.Exception:
10517 def get_version_info(self):
10518 """get_version_info(SelectionGeometry self) -> VersionInfo"""
10519 return _IMP_atom.SelectionGeometry_get_version_info(self)
10523 """__str__(SelectionGeometry self) -> std::string"""
10524 return _IMP_atom.SelectionGeometry___str__(self)
10527 def __repr__(self):
10528 """__repr__(SelectionGeometry self) -> std::string"""
10529 return _IMP_atom.SelectionGeometry___repr__(self)
10534 return _object_cast_to_SelectionGeometry(o)
10536 SelectionGeometry_swigregister = _IMP_atom.SelectionGeometry_swigregister
10537 SelectionGeometry_swigregister(SelectionGeometry)
10542 get_rmsd(IMP::core::XYZs const & s0, IMP::core::XYZs const & s1) -> double
10543 get_rmsd(Selection s0, Selection s1) -> double
10545 return _IMP_atom.get_rmsd(*args)
10549 get_rmsd_transforming_first(Transformation3D tr, IMP::core::XYZs const & s0, IMP::core::XYZs const & s1) -> double
10550 get_rmsd_transforming_first(Transformation3D tr, Selection s0, Selection s1) -> double
10552 return _IMP_atom.get_rmsd_transforming_first(*args)
10555 """get_placement_score(IMP::core::XYZs const & source, IMP::core::XYZs const & target) -> IMP::FloatPair"""
10556 return _IMP_atom.get_placement_score(source, target)
10559 """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"""
10560 return _IMP_atom.get_component_placement_score(ref1, ref2, mdl1, mdl2)
10563 """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"""
10564 return _IMP_atom.get_pairwise_rmsd_score(ref1, ref2, mdl1, mdl2)
10568 get_radius_of_gyration(Selection s) -> double
10569 get_radius_of_gyration(IMP::ParticlesTemp const & ps, bool weighted=True) -> double
10570 get_radius_of_gyration(IMP::ParticlesTemp const & ps) -> double
10572 return _IMP_atom.get_radius_of_gyration(*args)
10574 """Proxy of C++ IMP::atom::ForceFieldParameters class."""
10576 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10578 def __init__(self):
10579 """__init__(IMP::atom::ForceFieldParameters self) -> ForceFieldParameters"""
10580 this = _IMP_atom.new_ForceFieldParameters()
10582 self.this.append(this)
10583 except __builtin__.Exception:
10586 def get_radius(self, atom):
10587 """get_radius(ForceFieldParameters self, Atom atom) -> IMP::Float"""
10588 return _IMP_atom.ForceFieldParameters_get_radius(self, atom)
10591 def get_epsilon(self, atom):
10592 """get_epsilon(ForceFieldParameters self, Atom atom) -> IMP::Float"""
10593 return _IMP_atom.ForceFieldParameters_get_epsilon(self, atom)
10598 add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0, FloatKey radius_key)
10599 add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0)
10600 add_radii(ForceFieldParameters self, Hierarchy mhd)
10602 return _IMP_atom.ForceFieldParameters_add_radii(self, *args)
10605 def add_well_depths(self, mhd):
10606 """add_well_depths(ForceFieldParameters self, Hierarchy mhd)"""
10607 return _IMP_atom.ForceFieldParameters_add_well_depths(self, mhd)
10611 """add_bonds(ForceFieldParameters self, Hierarchy mhd)"""
10612 return _IMP_atom.ForceFieldParameters_add_bonds(self, mhd)
10614 __swig_destroy__ = _IMP_atom.delete_ForceFieldParameters
10615 __del__ =
lambda self:
None
10618 """__str__(ForceFieldParameters self) -> std::string"""
10619 return _IMP_atom.ForceFieldParameters___str__(self)
10622 def __repr__(self):
10623 """__repr__(ForceFieldParameters self) -> std::string"""
10624 return _IMP_atom.ForceFieldParameters___repr__(self)
10629 return _object_cast_to_ForceFieldParameters(o)
10631 ForceFieldParameters_swigregister = _IMP_atom.ForceFieldParameters_swigregister
10632 ForceFieldParameters_swigregister(ForceFieldParameters)
10634 class CHARMMAtomTopology(object):
10635 """Proxy of C++ IMP::atom::CHARMMAtomTopology class."""
10637 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10639 def __init__(self, *args):
10641 __init__(IMP::atom::CHARMMAtomTopology self, std::string name) -> CHARMMAtomTopology
10642 __init__(IMP::atom::CHARMMAtomTopology self, std::string name, CHARMMAtomTopology other) -> CHARMMAtomTopology
10644 this = _IMP_atom.new_CHARMMAtomTopology(*args)
10646 self.this.append(this)
10647 except __builtin__.Exception:
10650 def get_name(self):
10651 """get_name(CHARMMAtomTopology self) -> std::string"""
10652 return _IMP_atom.CHARMMAtomTopology_get_name(self)
10655 def get_charmm_type(self):
10656 """get_charmm_type(CHARMMAtomTopology self) -> std::string"""
10657 return _IMP_atom.CHARMMAtomTopology_get_charmm_type(self)
10660 def get_charge(self):
10661 """get_charge(CHARMMAtomTopology self) -> double"""
10662 return _IMP_atom.CHARMMAtomTopology_get_charge(self)
10665 def set_charmm_type(self, charmm_type):
10666 """set_charmm_type(CHARMMAtomTopology self, std::string charmm_type)"""
10667 return _IMP_atom.CHARMMAtomTopology_set_charmm_type(self, charmm_type)
10670 def set_charge(self, charge):
10671 """set_charge(CHARMMAtomTopology self, double charge)"""
10672 return _IMP_atom.CHARMMAtomTopology_set_charge(self, charge)
10675 def show(self, *args):
10677 show(CHARMMAtomTopology self, _ostream out)
10678 show(CHARMMAtomTopology self)
10680 return _IMP_atom.CHARMMAtomTopology_show(self, *args)
10684 """__str__(CHARMMAtomTopology self) -> std::string"""
10685 return _IMP_atom.CHARMMAtomTopology___str__(self)
10688 def __repr__(self):
10689 """__repr__(CHARMMAtomTopology self) -> std::string"""
10690 return _IMP_atom.CHARMMAtomTopology___repr__(self)
10692 __swig_destroy__ = _IMP_atom.delete_CHARMMAtomTopology
10693 __del__ =
lambda self:
None
10694 CHARMMAtomTopology_swigregister = _IMP_atom.CHARMMAtomTopology_swigregister
10695 CHARMMAtomTopology_swigregister(CHARMMAtomTopology)
10697 class CHARMMBondEndpoint(object):
10698 """Proxy of C++ IMP::atom::CHARMMBondEndpoint class."""
10700 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10702 def __init__(self, atom_name, residue=None):
10704 __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name, CHARMMResidueTopology residue=None) -> CHARMMBondEndpoint
10705 __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name) -> CHARMMBondEndpoint
10707 this = _IMP_atom.new_CHARMMBondEndpoint(atom_name, residue)
10709 self.this.append(this)
10710 except __builtin__.Exception:
10713 def get_atom_name(self):
10714 """get_atom_name(CHARMMBondEndpoint self) -> std::string"""
10715 return _IMP_atom.CHARMMBondEndpoint_get_atom_name(self)
10718 def get_atom(self, current_residue, previous_residue, next_residue, resmap):
10719 """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"""
10720 return _IMP_atom.CHARMMBondEndpoint_get_atom(self, current_residue, previous_residue, next_residue, resmap)
10723 def show(self, *args):
10725 show(CHARMMBondEndpoint self, _ostream out)
10726 show(CHARMMBondEndpoint self)
10728 return _IMP_atom.CHARMMBondEndpoint_show(self, *args)
10732 """__str__(CHARMMBondEndpoint self) -> std::string"""
10733 return _IMP_atom.CHARMMBondEndpoint___str__(self)
10736 def __repr__(self):
10737 """__repr__(CHARMMBondEndpoint self) -> std::string"""
10738 return _IMP_atom.CHARMMBondEndpoint___repr__(self)
10740 __swig_destroy__ = _IMP_atom.delete_CHARMMBondEndpoint
10741 __del__ =
lambda self:
None
10742 CHARMMBondEndpoint_swigregister = _IMP_atom.CHARMMBondEndpoint_swigregister
10743 CHARMMBondEndpoint_swigregister(CHARMMBondEndpoint)
10745 class CHARMMDihedral(object):
10746 """Proxy of C++ IMP::atom::CHARMMConnection<(4)> class."""
10748 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10749 __repr__ = _swig_repr
10751 def __init__(self, atoms):
10752 """__init__(IMP::atom::CHARMMConnection<(4)> self, IMP::Strings const & atoms) -> CHARMMDihedral"""
10753 this = _IMP_atom.new_CHARMMDihedral(atoms)
10755 self.this.append(this)
10756 except __builtin__.Exception:
10759 def get_endpoint(self, i):
10760 """get_endpoint(CHARMMDihedral self, unsigned int i) -> CHARMMBondEndpoint"""
10761 return _IMP_atom.CHARMMDihedral_get_endpoint(self, i)
10764 def get_contains_atom(self, name):
10765 """get_contains_atom(CHARMMDihedral self, std::string name) -> bool"""
10766 return _IMP_atom.CHARMMDihedral_get_contains_atom(self, name)
10769 def show(self, *args):
10771 show(CHARMMDihedral self, _ostream out)
10772 show(CHARMMDihedral self)
10774 return _IMP_atom.CHARMMDihedral_show(self, *args)
10776 __swig_destroy__ = _IMP_atom.delete_CHARMMDihedral
10777 __del__ =
lambda self:
None
10778 CHARMMDihedral_swigregister = _IMP_atom.CHARMMDihedral_swigregister
10779 CHARMMDihedral_swigregister(CHARMMDihedral)
10781 class CHARMMInternalCoordinate(CHARMMDihedral):
10782 """Proxy of C++ IMP::atom::CHARMMInternalCoordinate class."""
10784 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10786 def __init__(self, *args):
10788 __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
10789 __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
10791 this = _IMP_atom.new_CHARMMInternalCoordinate(*args)
10793 self.this.append(this)
10794 except __builtin__.Exception:
10797 def get_first_distance(self):
10798 """get_first_distance(CHARMMInternalCoordinate self) -> float"""
10799 return _IMP_atom.CHARMMInternalCoordinate_get_first_distance(self)
10802 def get_second_distance(self):
10803 """get_second_distance(CHARMMInternalCoordinate self) -> float"""
10804 return _IMP_atom.CHARMMInternalCoordinate_get_second_distance(self)
10807 def get_first_angle(self):
10808 """get_first_angle(CHARMMInternalCoordinate self) -> float"""
10809 return _IMP_atom.CHARMMInternalCoordinate_get_first_angle(self)
10812 def get_second_angle(self):
10813 """get_second_angle(CHARMMInternalCoordinate self) -> float"""
10814 return _IMP_atom.CHARMMInternalCoordinate_get_second_angle(self)
10818 """get_dihedral(CHARMMInternalCoordinate self) -> float"""
10819 return _IMP_atom.CHARMMInternalCoordinate_get_dihedral(self)
10822 def get_improper(self):
10823 """get_improper(CHARMMInternalCoordinate self) -> bool"""
10824 return _IMP_atom.CHARMMInternalCoordinate_get_improper(self)
10827 def show(self, *args):
10829 show(CHARMMInternalCoordinate self, _ostream out)
10830 show(CHARMMInternalCoordinate self)
10832 return _IMP_atom.CHARMMInternalCoordinate_show(self, *args)
10836 """__str__(CHARMMInternalCoordinate self) -> std::string"""
10837 return _IMP_atom.CHARMMInternalCoordinate___str__(self)
10840 def __repr__(self):
10841 """__repr__(CHARMMInternalCoordinate self) -> std::string"""
10842 return _IMP_atom.CHARMMInternalCoordinate___repr__(self)
10844 __swig_destroy__ = _IMP_atom.delete_CHARMMInternalCoordinate
10845 __del__ =
lambda self:
None
10846 CHARMMInternalCoordinate_swigregister = _IMP_atom.CHARMMInternalCoordinate_swigregister
10847 CHARMMInternalCoordinate_swigregister(CHARMMInternalCoordinate)
10849 class CHARMMResidueTopologyBase(
IMP.Object):
10850 """Proxy of C++ IMP::atom::CHARMMResidueTopologyBase class."""
10852 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10854 def __init__(self, *args, **kwargs):
10855 raise AttributeError(
"No constructor defined")
10857 def get_type(self):
10858 """get_type(CHARMMResidueTopologyBase self) -> std::string"""
10859 return _IMP_atom.CHARMMResidueTopologyBase_get_type(self)
10862 def get_number_of_atoms(self):
10863 """get_number_of_atoms(CHARMMResidueTopologyBase self) -> unsigned int"""
10864 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_atoms(self)
10867 def add_atom(self, atom):
10868 """add_atom(CHARMMResidueTopologyBase self, CHARMMAtomTopology atom)"""
10869 return _IMP_atom.CHARMMResidueTopologyBase_add_atom(self, atom)
10874 get_atom(CHARMMResidueTopologyBase self, unsigned int i) -> CHARMMAtomTopology
10875 get_atom(CHARMMResidueTopologyBase self, AtomType type) -> CHARMMAtomTopology
10876 get_atom(CHARMMResidueTopologyBase self, std::string name) -> CHARMMAtomTopology
10878 return _IMP_atom.CHARMMResidueTopologyBase_get_atom(self, *args)
10881 def get_number_of_bonds(self):
10882 """get_number_of_bonds(CHARMMResidueTopologyBase self) -> unsigned int"""
10883 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_bonds(self)
10886 def add_bond(self, bond):
10887 """add_bond(CHARMMResidueTopologyBase self, CHARMMBond bond)"""
10888 return _IMP_atom.CHARMMResidueTopologyBase_add_bond(self, bond)
10891 def get_number_of_angles(self):
10892 """get_number_of_angles(CHARMMResidueTopologyBase self) -> unsigned int"""
10893 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_angles(self)
10896 def add_angle(self, bond):
10897 """add_angle(CHARMMResidueTopologyBase self, CHARMMAngle bond)"""
10898 return _IMP_atom.CHARMMResidueTopologyBase_add_angle(self, bond)
10901 def get_number_of_dihedrals(self):
10902 """get_number_of_dihedrals(CHARMMResidueTopologyBase self) -> unsigned int"""
10903 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_dihedrals(self)
10906 def add_dihedral(self, bond):
10907 """add_dihedral(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
10908 return _IMP_atom.CHARMMResidueTopologyBase_add_dihedral(self, bond)
10911 def get_number_of_impropers(self):
10912 """get_number_of_impropers(CHARMMResidueTopologyBase self) -> unsigned int"""
10913 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_impropers(self)
10916 def add_improper(self, bond):
10917 """add_improper(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
10918 return _IMP_atom.CHARMMResidueTopologyBase_add_improper(self, bond)
10921 def get_number_of_internal_coordinates(self):
10922 """get_number_of_internal_coordinates(CHARMMResidueTopologyBase self) -> unsigned int"""
10923 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_internal_coordinates(self)
10926 def add_internal_coordinate(self, ic):
10927 """add_internal_coordinate(CHARMMResidueTopologyBase self, CHARMMInternalCoordinate ic)"""
10928 return _IMP_atom.CHARMMResidueTopologyBase_add_internal_coordinate(self, ic)
10931 def get_internal_coordinate(self, index):
10932 """get_internal_coordinate(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMInternalCoordinate"""
10933 return _IMP_atom.CHARMMResidueTopologyBase_get_internal_coordinate(self, index)
10937 """get_bond(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMBond"""
10938 return _IMP_atom.CHARMMResidueTopologyBase_get_bond(self, index)
10942 """get_angle(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMAngle"""
10943 return _IMP_atom.CHARMMResidueTopologyBase_get_angle(self, index)
10947 """get_dihedral(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
10948 return _IMP_atom.CHARMMResidueTopologyBase_get_dihedral(self, index)
10951 def get_improper(self, index):
10952 """get_improper(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
10953 return _IMP_atom.CHARMMResidueTopologyBase_get_improper(self, index)
10956 def get_version_info(self):
10957 """get_version_info(CHARMMResidueTopologyBase self) -> VersionInfo"""
10958 return _IMP_atom.CHARMMResidueTopologyBase_get_version_info(self)
10962 """__str__(CHARMMResidueTopologyBase self) -> std::string"""
10963 return _IMP_atom.CHARMMResidueTopologyBase___str__(self)
10966 def __repr__(self):
10967 """__repr__(CHARMMResidueTopologyBase self) -> std::string"""
10968 return _IMP_atom.CHARMMResidueTopologyBase___repr__(self)
10973 return _object_cast_to_CHARMMResidueTopologyBase(o)
10975 CHARMMResidueTopologyBase_swigregister = _IMP_atom.CHARMMResidueTopologyBase_swigregister
10976 CHARMMResidueTopologyBase_swigregister(CHARMMResidueTopologyBase)
10978 class CHARMMIdealResidueTopology(CHARMMResidueTopologyBase):
10979 """Proxy of C++ IMP::atom::CHARMMIdealResidueTopology class."""
10981 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10983 def __init__(self, *args):
10985 __init__(IMP::atom::CHARMMIdealResidueTopology self, std::string type) -> CHARMMIdealResidueTopology
10986 __init__(IMP::atom::CHARMMIdealResidueTopology self, ResidueType type) -> CHARMMIdealResidueTopology
10988 this = _IMP_atom.new_CHARMMIdealResidueTopology(*args)
10990 self.this.append(this)
10991 except __builtin__.Exception:
10994 def remove_atom(self, name):
10995 """remove_atom(CHARMMIdealResidueTopology self, std::string name)"""
10996 return _IMP_atom.CHARMMIdealResidueTopology_remove_atom(self, name)
10999 def set_default_first_patch(self, patch):
11000 """set_default_first_patch(CHARMMIdealResidueTopology self, std::string patch)"""
11001 return _IMP_atom.CHARMMIdealResidueTopology_set_default_first_patch(self, patch)
11004 def set_default_last_patch(self, patch):
11005 """set_default_last_patch(CHARMMIdealResidueTopology self, std::string patch)"""
11006 return _IMP_atom.CHARMMIdealResidueTopology_set_default_last_patch(self, patch)
11009 def get_default_first_patch(self):
11010 """get_default_first_patch(CHARMMIdealResidueTopology self) -> std::string"""
11011 return _IMP_atom.CHARMMIdealResidueTopology_get_default_first_patch(self)
11014 def get_default_last_patch(self):
11015 """get_default_last_patch(CHARMMIdealResidueTopology self) -> std::string"""
11016 return _IMP_atom.CHARMMIdealResidueTopology_get_default_last_patch(self)
11020 """__str__(CHARMMIdealResidueTopology self) -> std::string"""
11021 return _IMP_atom.CHARMMIdealResidueTopology___str__(self)
11024 def __repr__(self):
11025 """__repr__(CHARMMIdealResidueTopology self) -> std::string"""
11026 return _IMP_atom.CHARMMIdealResidueTopology___repr__(self)
11031 return _object_cast_to_CHARMMIdealResidueTopology(o)
11033 CHARMMIdealResidueTopology_swigregister = _IMP_atom.CHARMMIdealResidueTopology_swigregister
11034 CHARMMIdealResidueTopology_swigregister(CHARMMIdealResidueTopology)
11036 class CHARMMPatch(CHARMMResidueTopologyBase):
11037 """Proxy of C++ IMP::atom::CHARMMPatch class."""
11039 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11041 def __init__(self, type):
11042 """__init__(IMP::atom::CHARMMPatch self, std::string type) -> CHARMMPatch"""
11043 this = _IMP_atom.new_CHARMMPatch(type)
11045 self.this.append(this)
11046 except __builtin__.Exception:
11049 def add_removed_atom(self, name):
11050 """add_removed_atom(CHARMMPatch self, std::string name)"""
11051 return _IMP_atom.CHARMMPatch_add_removed_atom(self, name)
11054 def get_number_of_removed_atoms(self):
11055 """get_number_of_removed_atoms(CHARMMPatch self) -> unsigned int"""
11056 return _IMP_atom.CHARMMPatch_get_number_of_removed_atoms(self)
11059 def get_removed_atom(self, i):
11060 """get_removed_atom(CHARMMPatch self, unsigned int i) -> std::string"""
11061 return _IMP_atom.CHARMMPatch_get_removed_atom(self, i)
11064 def apply(self, *args):
11066 apply(CHARMMPatch self, CHARMMResidueTopology res)
11067 apply(CHARMMPatch self, CHARMMResidueTopology res1, CHARMMResidueTopology res2)
11069 return _IMP_atom.CHARMMPatch_apply(self, *args)
11073 """__str__(CHARMMPatch self) -> std::string"""
11074 return _IMP_atom.CHARMMPatch___str__(self)
11077 def __repr__(self):
11078 """__repr__(CHARMMPatch self) -> std::string"""
11079 return _IMP_atom.CHARMMPatch___repr__(self)
11084 return _object_cast_to_CHARMMPatch(o)
11086 CHARMMPatch_swigregister = _IMP_atom.CHARMMPatch_swigregister
11087 CHARMMPatch_swigregister(CHARMMPatch)
11089 class CHARMMResidueTopology(CHARMMIdealResidueTopology):
11090 """Proxy of C++ IMP::atom::CHARMMResidueTopology class."""
11092 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11094 def __init__(self, *args):
11096 __init__(IMP::atom::CHARMMResidueTopology self, ResidueType type) -> CHARMMResidueTopology
11097 __init__(IMP::atom::CHARMMResidueTopology self, CHARMMIdealResidueTopology ideal) -> CHARMMResidueTopology
11099 this = _IMP_atom.new_CHARMMResidueTopology(*args)
11101 self.this.append(this)
11102 except __builtin__.Exception:
11105 def get_patched(self):
11106 """get_patched(CHARMMResidueTopology self) -> bool"""
11107 return _IMP_atom.CHARMMResidueTopology_get_patched(self)
11110 def set_patched(self, patched):
11111 """set_patched(CHARMMResidueTopology self, bool patched)"""
11112 return _IMP_atom.CHARMMResidueTopology_set_patched(self, patched)
11116 """__str__(CHARMMResidueTopology self) -> std::string"""
11117 return _IMP_atom.CHARMMResidueTopology___str__(self)
11120 def __repr__(self):
11121 """__repr__(CHARMMResidueTopology self) -> std::string"""
11122 return _IMP_atom.CHARMMResidueTopology___repr__(self)
11127 return _object_cast_to_CHARMMResidueTopology(o)
11129 CHARMMResidueTopology_swigregister = _IMP_atom.CHARMMResidueTopology_swigregister
11130 CHARMMResidueTopology_swigregister(CHARMMResidueTopology)
11132 class CHARMMAtom(Atom):
11133 """Proxy of C++ IMP::atom::CHARMMAtom class."""
11135 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11137 def __init__(self, *args):
11139 __init__(IMP::atom::CHARMMAtom self) -> CHARMMAtom
11140 __init__(IMP::atom::CHARMMAtom self, Model m, ParticleIndex id) -> CHARMMAtom
11141 __init__(IMP::atom::CHARMMAtom self, _ParticleAdaptor d) -> CHARMMAtom
11143 this = _IMP_atom.new_CHARMMAtom(*args)
11145 self.this.append(this)
11146 except __builtin__.Exception:
11149 def show(self, *args):
11151 show(CHARMMAtom self, _ostream out)
11152 show(CHARMMAtom self)
11154 return _IMP_atom.CHARMMAtom_show(self, *args)
11157 def setup_particle(*args):
11159 setup_particle(Model m, ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
11160 setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
11162 return _IMP_atom.CHARMMAtom_setup_particle(*args)
11164 setup_particle = staticmethod(setup_particle)
11166 def get_charmm_type(self):
11167 """get_charmm_type(CHARMMAtom self) -> IMP::String"""
11168 return _IMP_atom.CHARMMAtom_get_charmm_type(self)
11171 def set_charmm_type(self, t):
11172 """set_charmm_type(CHARMMAtom self, IMP::String t)"""
11173 return _IMP_atom.CHARMMAtom_set_charmm_type(self, t)
11176 def get_is_setup(*args):
11178 get_is_setup(_ParticleAdaptor p) -> bool
11179 get_is_setup(Model m, ParticleIndex pi) -> bool
11181 return _IMP_atom.CHARMMAtom_get_is_setup(*args)
11183 get_is_setup = staticmethod(get_is_setup)
11185 def get_charmm_type_key():
11186 """get_charmm_type_key() -> StringKey"""
11187 return _IMP_atom.CHARMMAtom_get_charmm_type_key()
11189 get_charmm_type_key = staticmethod(get_charmm_type_key)
11191 def add_attribute(self, *args):
11193 add_attribute(CHARMMAtom self, FloatKey k, IMP::Float v, bool opt)
11194 add_attribute(CHARMMAtom self, FloatKey a0, IMP::Float a1)
11195 add_attribute(CHARMMAtom self, IntKey a0, IMP::Int a1)
11196 add_attribute(CHARMMAtom self, StringKey a0, IMP::String a1)
11197 add_attribute(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
11198 add_attribute(CHARMMAtom self, ObjectKey a0, Object a1)
11200 return _IMP_atom.CHARMMAtom_add_attribute(self, *args)
11203 def get_value(self, *args):
11205 get_value(CHARMMAtom self, FloatKey a0) -> IMP::Float
11206 get_value(CHARMMAtom self, IntKey a0) -> IMP::Int
11207 get_value(CHARMMAtom self, StringKey a0) -> IMP::String
11208 get_value(CHARMMAtom self, ParticleIndexKey a0) -> Particle
11209 get_value(CHARMMAtom self, ObjectKey a0) -> Object
11211 return _IMP_atom.CHARMMAtom_get_value(self, *args)
11214 def set_value(self, *args):
11216 set_value(CHARMMAtom self, FloatKey a0, IMP::Float a1)
11217 set_value(CHARMMAtom self, IntKey a0, IMP::Int a1)
11218 set_value(CHARMMAtom self, StringKey a0, IMP::String a1)
11219 set_value(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
11220 set_value(CHARMMAtom self, ObjectKey a0, Object a1)
11222 return _IMP_atom.CHARMMAtom_set_value(self, *args)
11225 def remove_attribute(self, *args):
11227 remove_attribute(CHARMMAtom self, FloatKey a0)
11228 remove_attribute(CHARMMAtom self, IntKey a0)
11229 remove_attribute(CHARMMAtom self, StringKey a0)
11230 remove_attribute(CHARMMAtom self, ParticleIndexKey a0)
11231 remove_attribute(CHARMMAtom self, ObjectKey a0)
11233 return _IMP_atom.CHARMMAtom_remove_attribute(self, *args)
11236 def has_attribute(self, *args):
11238 has_attribute(CHARMMAtom self, FloatKey a0) -> bool
11239 has_attribute(CHARMMAtom self, IntKey a0) -> bool
11240 has_attribute(CHARMMAtom self, StringKey a0) -> bool
11241 has_attribute(CHARMMAtom self, ParticleIndexKey a0) -> bool
11242 has_attribute(CHARMMAtom self, ObjectKey a0) -> bool
11244 return _IMP_atom.CHARMMAtom_has_attribute(self, *args)
11247 def get_derivative(self, a0):
11248 """get_derivative(CHARMMAtom self, FloatKey a0) -> double"""
11249 return _IMP_atom.CHARMMAtom_get_derivative(self, a0)
11252 def get_name(self):
11253 """get_name(CHARMMAtom self) -> std::string"""
11254 return _IMP_atom.CHARMMAtom_get_name(self)
11257 def clear_caches(self):
11258 """clear_caches(CHARMMAtom self)"""
11259 return _IMP_atom.CHARMMAtom_clear_caches(self)
11262 def set_name(self, a0):
11263 """set_name(CHARMMAtom self, std::string a0)"""
11264 return _IMP_atom.CHARMMAtom_set_name(self, a0)
11268 """set_check_level(CHARMMAtom self, IMP::CheckLevel a0)"""
11269 return _IMP_atom.CHARMMAtom_set_check_level(self, a0)
11272 def add_to_derivative(self, a0, a1, a2):
11273 """add_to_derivative(CHARMMAtom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
11274 return _IMP_atom.CHARMMAtom_add_to_derivative(self, a0, a1, a2)
11277 def set_is_optimized(self, a0, a1):
11278 """set_is_optimized(CHARMMAtom self, FloatKey a0, bool a1)"""
11279 return _IMP_atom.CHARMMAtom_set_is_optimized(self, a0, a1)
11282 def get_is_optimized(self, a0):
11283 """get_is_optimized(CHARMMAtom self, FloatKey a0) -> bool"""
11284 return _IMP_atom.CHARMMAtom_get_is_optimized(self, a0)
11288 """get_check_level(CHARMMAtom self) -> IMP::CheckLevel"""
11289 return _IMP_atom.CHARMMAtom_get_check_level(self)
11292 def __eq__(self, *args):
11294 __eq__(CHARMMAtom self, CHARMMAtom o) -> bool
11295 __eq__(CHARMMAtom self, Particle d) -> bool
11297 return _IMP_atom.CHARMMAtom___eq__(self, *args)
11300 def __ne__(self, *args):
11302 __ne__(CHARMMAtom self, CHARMMAtom o) -> bool
11303 __ne__(CHARMMAtom self, Particle d) -> bool
11305 return _IMP_atom.CHARMMAtom___ne__(self, *args)
11308 def __le__(self, *args):
11310 __le__(CHARMMAtom self, CHARMMAtom o) -> bool
11311 __le__(CHARMMAtom self, Particle d) -> bool
11313 return _IMP_atom.CHARMMAtom___le__(self, *args)
11316 def __lt__(self, *args):
11318 __lt__(CHARMMAtom self, CHARMMAtom o) -> bool
11319 __lt__(CHARMMAtom self, Particle d) -> bool
11321 return _IMP_atom.CHARMMAtom___lt__(self, *args)
11324 def __ge__(self, *args):
11326 __ge__(CHARMMAtom self, CHARMMAtom o) -> bool
11327 __ge__(CHARMMAtom self, Particle d) -> bool
11329 return _IMP_atom.CHARMMAtom___ge__(self, *args)
11332 def __gt__(self, *args):
11334 __gt__(CHARMMAtom self, CHARMMAtom o) -> bool
11335 __gt__(CHARMMAtom self, Particle d) -> bool
11337 return _IMP_atom.CHARMMAtom___gt__(self, *args)
11340 def __hash__(self):
11341 """__hash__(CHARMMAtom self) -> std::size_t"""
11342 return _IMP_atom.CHARMMAtom___hash__(self)
11346 """__str__(CHARMMAtom self) -> std::string"""
11347 return _IMP_atom.CHARMMAtom___str__(self)
11350 def __repr__(self):
11351 """__repr__(CHARMMAtom self) -> std::string"""
11352 return _IMP_atom.CHARMMAtom___repr__(self)
11354 __swig_destroy__ = _IMP_atom.delete_CHARMMAtom
11355 __del__ =
lambda self:
None
11356 CHARMMAtom_swigregister = _IMP_atom.CHARMMAtom_swigregister
11357 CHARMMAtom_swigregister(CHARMMAtom)
11359 def CHARMMAtom_setup_particle(*args):
11361 setup_particle(Model m, ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
11362 CHARMMAtom_setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
11364 return _IMP_atom.CHARMMAtom_setup_particle(*args)
11366 def CHARMMAtom_get_is_setup(*args):
11368 get_is_setup(_ParticleAdaptor p) -> bool
11369 CHARMMAtom_get_is_setup(Model m, ParticleIndex pi) -> bool
11371 return _IMP_atom.CHARMMAtom_get_is_setup(*args)
11373 def CHARMMAtom_get_charmm_type_key():
11374 """CHARMMAtom_get_charmm_type_key() -> StringKey"""
11375 return _IMP_atom.CHARMMAtom_get_charmm_type_key()
11379 """get_charmm_untyped_atoms(Hierarchy hierarchy) -> IMP::atom::Atoms"""
11380 return _IMP_atom.get_charmm_untyped_atoms(hierarchy)
11383 """remove_charmm_untyped_atoms(Hierarchy hierarchy)"""
11384 return _IMP_atom.remove_charmm_untyped_atoms(hierarchy)
11385 class CHARMMBondParameters(object):
11386 """Proxy of C++ IMP::atom::CHARMMBondParameters class."""
11388 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11389 force_constant = _swig_property(_IMP_atom.CHARMMBondParameters_force_constant_get, _IMP_atom.CHARMMBondParameters_force_constant_set)
11390 ideal = _swig_property(_IMP_atom.CHARMMBondParameters_ideal_get, _IMP_atom.CHARMMBondParameters_ideal_set)
11392 def __init__(self):
11393 """__init__(IMP::atom::CHARMMBondParameters self) -> CHARMMBondParameters"""
11394 this = _IMP_atom.new_CHARMMBondParameters()
11396 self.this.append(this)
11397 except __builtin__.Exception:
11400 def show(self, *args):
11402 show(CHARMMBondParameters self, _ostream out)
11403 show(CHARMMBondParameters self)
11405 return _IMP_atom.CHARMMBondParameters_show(self, *args)
11409 """__str__(CHARMMBondParameters self) -> std::string"""
11410 return _IMP_atom.CHARMMBondParameters___str__(self)
11413 def __repr__(self):
11414 """__repr__(CHARMMBondParameters self) -> std::string"""
11415 return _IMP_atom.CHARMMBondParameters___repr__(self)
11417 __swig_destroy__ = _IMP_atom.delete_CHARMMBondParameters
11418 __del__ =
lambda self:
None
11419 CHARMMBondParameters_swigregister = _IMP_atom.CHARMMBondParameters_swigregister
11420 CHARMMBondParameters_swigregister(CHARMMBondParameters)
11422 class CHARMMDihedralParameters(object):
11423 """Proxy of C++ IMP::atom::CHARMMDihedralParameters class."""
11425 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11426 force_constant = _swig_property(_IMP_atom.CHARMMDihedralParameters_force_constant_get, _IMP_atom.CHARMMDihedralParameters_force_constant_set)
11427 multiplicity = _swig_property(_IMP_atom.CHARMMDihedralParameters_multiplicity_get, _IMP_atom.CHARMMDihedralParameters_multiplicity_set)
11428 ideal = _swig_property(_IMP_atom.CHARMMDihedralParameters_ideal_get, _IMP_atom.CHARMMDihedralParameters_ideal_set)
11430 def __init__(self):
11431 """__init__(IMP::atom::CHARMMDihedralParameters self) -> CHARMMDihedralParameters"""
11432 this = _IMP_atom.new_CHARMMDihedralParameters()
11434 self.this.append(this)
11435 except __builtin__.Exception:
11438 def show(self, *args):
11440 show(CHARMMDihedralParameters self, _ostream out)
11441 show(CHARMMDihedralParameters self)
11443 return _IMP_atom.CHARMMDihedralParameters_show(self, *args)
11447 """__str__(CHARMMDihedralParameters self) -> std::string"""
11448 return _IMP_atom.CHARMMDihedralParameters___str__(self)
11451 def __repr__(self):
11452 """__repr__(CHARMMDihedralParameters self) -> std::string"""
11453 return _IMP_atom.CHARMMDihedralParameters___repr__(self)
11455 __swig_destroy__ = _IMP_atom.delete_CHARMMDihedralParameters
11456 __del__ =
lambda self:
None
11457 CHARMMDihedralParameters_swigregister = _IMP_atom.CHARMMDihedralParameters_swigregister
11458 CHARMMDihedralParameters_swigregister(CHARMMDihedralParameters)
11460 class CHARMMParameters(ForceFieldParameters):
11461 """Proxy of C++ IMP::atom::CHARMMParameters class."""
11463 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11465 def __init__(self, *args):
11467 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name, bool translate_names_to_pdb=False) -> CHARMMParameters
11468 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name) -> CHARMMParameters
11469 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name) -> CHARMMParameters
11471 this = _IMP_atom.new_CHARMMParameters(*args)
11473 self.this.append(this)
11474 except __builtin__.Exception:
11477 def add_residue_topology(self, res):
11478 """add_residue_topology(CHARMMParameters self, CHARMMIdealResidueTopology res)"""
11479 return _IMP_atom.CHARMMParameters_add_residue_topology(self, res)
11482 def get_residue_topology(self, type):
11483 """get_residue_topology(CHARMMParameters self, ResidueType type) -> CHARMMIdealResidueTopology"""
11484 return _IMP_atom.CHARMMParameters_get_residue_topology(self, type)
11487 def add_patch(self, patch):
11488 """add_patch(CHARMMParameters self, CHARMMPatch patch)"""
11489 return _IMP_atom.CHARMMParameters_add_patch(self, patch)
11492 def get_patch(self, name):
11493 """get_patch(CHARMMParameters self, std::string name) -> CHARMMPatch"""
11494 return _IMP_atom.CHARMMParameters_get_patch(self, name)
11497 def create_topology(self, hierarchy):
11498 """create_topology(CHARMMParameters self, Hierarchy hierarchy) -> CHARMMTopology"""
11499 return _IMP_atom.CHARMMParameters_create_topology(self, hierarchy)
11502 def get_bond_parameters(self, type1, type2):
11503 """get_bond_parameters(CHARMMParameters self, std::string type1, std::string type2) -> CHARMMBondParameters"""
11504 return _IMP_atom.CHARMMParameters_get_bond_parameters(self, type1, type2)
11507 def get_angle_parameters(self, type1, type2, type3):
11508 """get_angle_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3) -> CHARMMBondParameters"""
11509 return _IMP_atom.CHARMMParameters_get_angle_parameters(self, type1, type2, type3)
11512 def get_dihedral_parameters(self, type1, type2, type3, type4):
11513 """get_dihedral_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> IMP::atom::CHARMMDihedralParametersList"""
11514 return _IMP_atom.CHARMMParameters_get_dihedral_parameters(self, type1, type2, type3, type4)
11517 def get_improper_parameters(self, type1, type2, type3, type4):
11518 """get_improper_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> CHARMMDihedralParameters"""
11519 return _IMP_atom.CHARMMParameters_get_improper_parameters(self, type1, type2, type3, type4)
11522 def create_angles(self, bonds):
11523 """create_angles(CHARMMParameters self, IMP::Particles bonds) -> IMP::Particles"""
11524 return _IMP_atom.CHARMMParameters_create_angles(self, bonds)
11527 def create_dihedrals(self, bonds):
11528 """create_dihedrals(CHARMMParameters self, IMP::Particles bonds) -> IMP::Particles"""
11529 return _IMP_atom.CHARMMParameters_create_dihedrals(self, bonds)
11532 def get_version_info(self):
11533 """get_version_info(CHARMMParameters self) -> VersionInfo"""
11534 return _IMP_atom.CHARMMParameters_get_version_info(self)
11538 """__str__(CHARMMParameters self) -> std::string"""
11539 return _IMP_atom.CHARMMParameters___str__(self)
11542 def __repr__(self):
11543 """__repr__(CHARMMParameters self) -> std::string"""
11544 return _IMP_atom.CHARMMParameters___repr__(self)
11549 return _object_cast_to_CHARMMParameters(o)
11551 CHARMMParameters_swigregister = _IMP_atom.CHARMMParameters_swigregister
11552 CHARMMParameters_swigregister(CHARMMParameters)
11556 """get_heavy_atom_CHARMM_parameters() -> CHARMMParameters"""
11557 return _IMP_atom.get_heavy_atom_CHARMM_parameters()
11560 """get_all_atom_CHARMM_parameters() -> CHARMMParameters"""
11561 return _IMP_atom.get_all_atom_CHARMM_parameters()
11563 """Proxy of C++ IMP::atom::CHARMMSegmentTopology class."""
11565 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11567 def remove_residue(self, d):
11568 """remove_residue(CHARMMSegmentTopology self, CHARMMResidueTopology d)"""
11569 return _IMP_atom.CHARMMSegmentTopology_remove_residue(self, d)
11572 def remove_residues(self, d):
11573 """remove_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & d)"""
11574 return _IMP_atom.CHARMMSegmentTopology_remove_residues(self, d)
11577 def set_residues(self, ps):
11578 """set_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & ps)"""
11579 return _IMP_atom.CHARMMSegmentTopology_set_residues(self, ps)
11582 def set_residues_order(self, objs):
11583 """set_residues_order(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
11584 return _IMP_atom.CHARMMSegmentTopology_set_residues_order(self, objs)
11587 def add_residue(self, obj):
11588 """add_residue(CHARMMSegmentTopology self, CHARMMResidueTopology obj) -> unsigned int"""
11589 return _IMP_atom.CHARMMSegmentTopology_add_residue(self, obj)
11592 def add_residues(self, objs):
11593 """add_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
11594 return _IMP_atom.CHARMMSegmentTopology_add_residues(self, objs)
11597 def clear_residues(self):
11598 """clear_residues(CHARMMSegmentTopology self)"""
11599 return _IMP_atom.CHARMMSegmentTopology_clear_residues(self)
11602 def get_number_of_residues(self):
11603 """get_number_of_residues(CHARMMSegmentTopology self) -> unsigned int"""
11604 return _IMP_atom.CHARMMSegmentTopology_get_number_of_residues(self)
11607 def get_has_residues(self):
11608 """get_has_residues(CHARMMSegmentTopology self) -> bool"""
11609 return _IMP_atom.CHARMMSegmentTopology_get_has_residues(self)
11613 """get_residue(CHARMMSegmentTopology self, unsigned int i) -> CHARMMResidueTopology"""
11614 return _IMP_atom.CHARMMSegmentTopology_get_residue(self, i)
11617 def get_residues(self):
11618 """get_residues(CHARMMSegmentTopology self) -> IMP::atom::CHARMMResidueTopologies"""
11619 return _IMP_atom.CHARMMSegmentTopology_get_residues(self)
11622 def reserve_residues(self, sz):
11623 """reserve_residues(CHARMMSegmentTopology self, unsigned int sz)"""
11624 return _IMP_atom.CHARMMSegmentTopology_reserve_residues(self, sz)
11627 def get_version_info(self):
11628 """get_version_info(CHARMMSegmentTopology self) -> VersionInfo"""
11629 return _IMP_atom.CHARMMSegmentTopology_get_version_info(self)
11632 def __init__(self, *args):
11634 __init__(IMP::atom::CHARMMSegmentTopology self, std::string name) -> CHARMMSegmentTopology
11635 __init__(IMP::atom::CHARMMSegmentTopology self) -> CHARMMSegmentTopology
11637 this = _IMP_atom.new_CHARMMSegmentTopology(*args)
11639 self.this.append(this)
11640 except __builtin__.Exception:
11643 def apply_default_patches(self, ff):
11644 """apply_default_patches(CHARMMSegmentTopology self, CHARMMParameters ff)"""
11645 return _IMP_atom.CHARMMSegmentTopology_apply_default_patches(self, ff)
11649 """__str__(CHARMMSegmentTopology self) -> std::string"""
11650 return _IMP_atom.CHARMMSegmentTopology___str__(self)
11653 def __repr__(self):
11654 """__repr__(CHARMMSegmentTopology self) -> std::string"""
11655 return _IMP_atom.CHARMMSegmentTopology___repr__(self)
11660 return _object_cast_to_CHARMMSegmentTopology(o)
11662 CHARMMSegmentTopology_swigregister = _IMP_atom.CHARMMSegmentTopology_swigregister
11663 CHARMMSegmentTopology_swigregister(CHARMMSegmentTopology)
11666 """Proxy of C++ IMP::atom::CHARMMTopology class."""
11668 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11670 def __init__(self, *args):
11672 __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field, std::string name) -> CHARMMTopology
11673 __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field) -> CHARMMTopology
11675 this = _IMP_atom.new_CHARMMTopology(*args)
11677 self.this.append(this)
11678 except __builtin__.Exception:
11681 def get_parameters(self):
11682 """get_parameters(CHARMMTopology self) -> CHARMMParameters"""
11683 return _IMP_atom.CHARMMTopology_get_parameters(self)
11686 def add_sequence(self, sequence):
11687 """add_sequence(CHARMMTopology self, std::string sequence)"""
11688 return _IMP_atom.CHARMMTopology_add_sequence(self, sequence)
11691 def apply_default_patches(self):
11692 """apply_default_patches(CHARMMTopology self)"""
11693 return _IMP_atom.CHARMMTopology_apply_default_patches(self)
11696 def create_hierarchy(self, model):
11697 """create_hierarchy(CHARMMTopology self, Model model) -> Hierarchy"""
11698 return _IMP_atom.CHARMMTopology_create_hierarchy(self, model)
11701 def add_atom_types(self, hierarchy):
11702 """add_atom_types(CHARMMTopology self, Hierarchy hierarchy)"""
11703 return _IMP_atom.CHARMMTopology_add_atom_types(self, hierarchy)
11706 def add_coordinates(self, hierarchy):
11707 """add_coordinates(CHARMMTopology self, Hierarchy hierarchy)"""
11708 return _IMP_atom.CHARMMTopology_add_coordinates(self, hierarchy)
11711 def add_missing_atoms(self, hierarchy):
11712 """add_missing_atoms(CHARMMTopology self, Hierarchy hierarchy)"""
11713 return _IMP_atom.CHARMMTopology_add_missing_atoms(self, hierarchy)
11716 def setup_hierarchy(self, hierarchy):
11717 """setup_hierarchy(CHARMMTopology self, Hierarchy hierarchy)"""
11718 return _IMP_atom.CHARMMTopology_setup_hierarchy(self, hierarchy)
11721 def add_charges(self, hierarchy):
11722 """add_charges(CHARMMTopology self, Hierarchy hierarchy)"""
11723 return _IMP_atom.CHARMMTopology_add_charges(self, hierarchy)
11727 """add_bonds(CHARMMTopology self, Hierarchy hierarchy) -> IMP::Particles"""
11728 return _IMP_atom.CHARMMTopology_add_bonds(self, hierarchy)
11731 def add_dihedrals(self, hierarchy):
11732 """add_dihedrals(CHARMMTopology self, Hierarchy hierarchy) -> IMP::Particles"""
11733 return _IMP_atom.CHARMMTopology_add_dihedrals(self, hierarchy)
11736 def add_impropers(self, hierarchy):
11737 """add_impropers(CHARMMTopology self, Hierarchy hierarchy) -> IMP::Particles"""
11738 return _IMP_atom.CHARMMTopology_add_impropers(self, hierarchy)
11741 def remove_segment(self, d):
11742 """remove_segment(CHARMMTopology self, CHARMMSegmentTopology d)"""
11743 return _IMP_atom.CHARMMTopology_remove_segment(self, d)
11746 def remove_segments(self, d):
11747 """remove_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & d)"""
11748 return _IMP_atom.CHARMMTopology_remove_segments(self, d)
11751 def set_segments(self, ps):
11752 """set_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & ps)"""
11753 return _IMP_atom.CHARMMTopology_set_segments(self, ps)
11756 def set_segments_order(self, objs):
11757 """set_segments_order(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
11758 return _IMP_atom.CHARMMTopology_set_segments_order(self, objs)
11761 def add_segment(self, obj):
11762 """add_segment(CHARMMTopology self, CHARMMSegmentTopology obj) -> unsigned int"""
11763 return _IMP_atom.CHARMMTopology_add_segment(self, obj)
11766 def add_segments(self, objs):
11767 """add_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
11768 return _IMP_atom.CHARMMTopology_add_segments(self, objs)
11771 def clear_segments(self):
11772 """clear_segments(CHARMMTopology self)"""
11773 return _IMP_atom.CHARMMTopology_clear_segments(self)
11776 def get_number_of_segments(self):
11777 """get_number_of_segments(CHARMMTopology self) -> unsigned int"""
11778 return _IMP_atom.CHARMMTopology_get_number_of_segments(self)
11781 def get_has_segments(self):
11782 """get_has_segments(CHARMMTopology self) -> bool"""
11783 return _IMP_atom.CHARMMTopology_get_has_segments(self)
11787 """get_segment(CHARMMTopology self, unsigned int i) -> CHARMMSegmentTopology"""
11788 return _IMP_atom.CHARMMTopology_get_segment(self, i)
11791 def get_segments(self):
11792 """get_segments(CHARMMTopology self) -> IMP::atom::CHARMMSegmentTopologies"""
11793 return _IMP_atom.CHARMMTopology_get_segments(self)
11796 def reserve_segments(self, sz):
11797 """reserve_segments(CHARMMTopology self, unsigned int sz)"""
11798 return _IMP_atom.CHARMMTopology_reserve_segments(self, sz)
11801 def get_version_info(self):
11802 """get_version_info(CHARMMTopology self) -> VersionInfo"""
11803 return _IMP_atom.CHARMMTopology_get_version_info(self)
11807 """__str__(CHARMMTopology self) -> std::string"""
11808 return _IMP_atom.CHARMMTopology___str__(self)
11811 def __repr__(self):
11812 """__repr__(CHARMMTopology self) -> std::string"""
11813 return _IMP_atom.CHARMMTopology___repr__(self)
11818 return _object_cast_to_CHARMMTopology(o)
11820 CHARMMTopology_swigregister = _IMP_atom.CHARMMTopology_swigregister
11821 CHARMMTopology_swigregister(CHARMMTopology)
11824 """Proxy of C++ IMP::atom::CHARMMStereochemistryRestraint class."""
11826 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11828 def __init__(self, *args):
11830 __init__(IMP::atom::CHARMMStereochemistryRestraint self, Hierarchy h, CHARMMTopology topology) -> CHARMMStereochemistryRestraint
11831 __init__(IMP::atom::CHARMMStereochemistryRestraint self, Hierarchy h, CHARMMTopology topology, IMP::ParticlesTemp limit_to_these_particles) -> CHARMMStereochemistryRestraint
11833 this = _IMP_atom.new_CHARMMStereochemistryRestraint(*args)
11835 self.this.append(this)
11836 except __builtin__.Exception:
11839 def get_pair_filter(self):
11840 """get_pair_filter(CHARMMStereochemistryRestraint self) -> StereochemistryPairFilter"""
11841 return _IMP_atom.CHARMMStereochemistryRestraint_get_pair_filter(self)
11844 def get_full_pair_filter(self):
11845 """get_full_pair_filter(CHARMMStereochemistryRestraint self) -> StereochemistryPairFilter"""
11846 return _IMP_atom.CHARMMStereochemistryRestraint_get_full_pair_filter(self)
11849 def do_get_inputs(self):
11850 """do_get_inputs(CHARMMStereochemistryRestraint self) -> IMP::ModelObjectsTemp"""
11851 return _IMP_atom.CHARMMStereochemistryRestraint_do_get_inputs(self)
11854 def get_version_info(self):
11855 """get_version_info(CHARMMStereochemistryRestraint self) -> VersionInfo"""
11856 return _IMP_atom.CHARMMStereochemistryRestraint_get_version_info(self)
11860 """__str__(CHARMMStereochemistryRestraint self) -> std::string"""
11861 return _IMP_atom.CHARMMStereochemistryRestraint___str__(self)
11864 def __repr__(self):
11865 """__repr__(CHARMMStereochemistryRestraint self) -> std::string"""
11866 return _IMP_atom.CHARMMStereochemistryRestraint___repr__(self)
11871 return _object_cast_to_CHARMMStereochemistryRestraint(o)
11873 CHARMMStereochemistryRestraint_swigregister = _IMP_atom.CHARMMStereochemistryRestraint_swigregister
11874 CHARMMStereochemistryRestraint_swigregister(CHARMMStereochemistryRestraint)
11879 add_bonds(Hierarchy d, ForceFieldParameters ffp)
11880 add_bonds(Hierarchy d)
11882 return _IMP_atom.add_bonds(*args)
11886 add_radii(Hierarchy d, ForceFieldParameters ffp, FloatKey radius_key)
11887 add_radii(Hierarchy d, ForceFieldParameters ffp)
11888 add_radii(Hierarchy d)
11890 return _IMP_atom.add_radii(*args)
11891 ALBER = _IMP_atom.ALBER
11892 HARPAZ = _IMP_atom.HARPAZ
11893 ANDERSSON = _IMP_atom.ANDERSSON
11894 TSAI = _IMP_atom.TSAI
11895 QUILLIN = _IMP_atom.QUILLIN
11896 SQUIRE = _IMP_atom.SQUIRE
11899 """get_protein_density_from_reference(IMP::atom::ProteinDensityReference densityReference) -> double"""
11900 return _IMP_atom.get_protein_density_from_reference(densityReference)
11904 get_volume_from_mass(double m, IMP::atom::ProteinDensityReference ref) -> double
11905 get_volume_from_mass(double m) -> double
11907 return _IMP_atom.get_volume_from_mass(*args)
11911 get_mass_from_volume(double v, IMP::atom::ProteinDensityReference ref) -> double
11912 get_mass_from_volume(double v) -> double
11914 return _IMP_atom.get_mass_from_volume(*args)
11917 """get_mass_from_number_of_residues(unsigned int num_aa) -> double"""
11918 return _IMP_atom.get_mass_from_number_of_residues(num_aa)
11921 """get_volume_from_residue_type(ResidueType rt) -> double"""
11922 return _IMP_atom.get_volume_from_residue_type(rt)
11925 """get_molarity(double n, double volume) -> double"""
11926 return _IMP_atom.get_molarity(n, volume)
11928 def get_kd(na, nb, nab, volume):
11929 """get_kd(double na, double nb, double nab, double volume) -> double"""
11930 return _IMP_atom.get_kd(na, nb, nab, volume)
11934 get_einstein_diffusion_coefficient(double r, double temp=-1) -> double
11935 get_einstein_diffusion_coefficient(double r) -> double
11937 return _IMP_atom.get_einstein_diffusion_coefficient(r, temp)
11941 get_einstein_rotational_diffusion_coefficient(double r, double temp=-1) -> double
11942 get_einstein_rotational_diffusion_coefficient(double r) -> double
11944 return _IMP_atom.get_einstein_rotational_diffusion_coefficient(r, temp)
11948 get_diffusion_length(double D, double t) -> double
11949 get_diffusion_length(double D, double force, double t, double temp=-1) -> double
11950 get_diffusion_length(double D, double force, double t) -> double
11952 return _IMP_atom.get_diffusion_length(*args)
11955 """get_diffusion_angle(double D, double dtfs) -> double"""
11956 return _IMP_atom.get_diffusion_angle(D, dtfs)
11960 get_diffusion_coefficient(IMP::algebra::Vector3Ds const & displacements, double dt) -> double
11961 get_diffusion_coefficient(IMP::algebra::Vector3Ds const & displacements, IMP::Floats const & dts) -> double
11963 return _IMP_atom.get_diffusion_coefficient(*args)
11966 """get_rotational_diffusion_coefficient(IMP::algebra::Rotation3Ds const & orientations, double dt) -> double"""
11967 return _IMP_atom.get_rotational_diffusion_coefficient(orientations, dt)
11969 def get_energy_in_femto_joules(energy_in_kcal_per_mol):
11970 """get_energy_in_femto_joules(double energy_in_kcal_per_mol) -> double"""
11971 return _IMP_atom.get_energy_in_femto_joules(energy_in_kcal_per_mol)
11974 """get_force_in_femto_newtons(double force_in_kcal_per_mol_per_angstrom) -> double"""
11975 return _IMP_atom.get_force_in_femto_newtons(force_in_kcal_per_mol_per_angstrom)
11978 """get_spring_constant_in_femto_newtons_per_angstrom(double k_in_kcal_per_mol_per_angstrom_square) -> double"""
11979 return _IMP_atom.get_spring_constant_in_femto_newtons_per_angstrom(k_in_kcal_per_mol_per_angstrom_square)
11981 """Proxy of C++ IMP::atom::EzRestraint class."""
11983 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11985 def __init__(self, m, ps):
11986 """__init__(IMP::atom::EzRestraint self, Model m, _ParticleIndexesAdaptor ps) -> EzRestraint"""
11987 this = _IMP_atom.new_EzRestraint(m, ps)
11989 self.this.append(this)
11990 except __builtin__.Exception:
11993 def get_version_info(self):
11994 """get_version_info(EzRestraint self) -> VersionInfo"""
11995 return _IMP_atom.EzRestraint_get_version_info(self)
11999 """__str__(EzRestraint self) -> std::string"""
12000 return _IMP_atom.EzRestraint___str__(self)
12003 def __repr__(self):
12004 """__repr__(EzRestraint self) -> std::string"""
12005 return _IMP_atom.EzRestraint___repr__(self)
12010 return _object_cast_to_EzRestraint(o)
12012 EzRestraint_swigregister = _IMP_atom.EzRestraint_swigregister
12013 EzRestraint_swigregister(EzRestraint)
12018 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
12019 create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0, double volume=-1) -> Hierarchy
12020 create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0) -> Hierarchy
12021 create_protein(Model m, std::string name, double target_radius, int number_of_residues) -> Hierarchy
12022 create_protein(Model m, std::string name, double target_radius, IMP::Ints const domain_boundaries) -> Hierarchy
12024 return _IMP_atom.create_protein(*args)
12028 create_simplified_along_backbone(Hierarchy input, int num_res, bool keep_detailed=False) -> Hierarchy
12029 create_simplified_along_backbone(Hierarchy input, int num_res) -> Hierarchy
12030 create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments, bool keep_detailed=False) -> Hierarchy
12031 create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments) -> Hierarchy
12033 return _IMP_atom.create_simplified_along_backbone(*args)
12036 """create_simplified_from_volume(Hierarchy h, double resolution) -> Hierarchy"""
12037 return _IMP_atom.create_simplified_from_volume(h, resolution)
12040 """create_simplified_assembly_from_volume(Hierarchy h, double resolution) -> Hierarchy"""
12041 return _IMP_atom.create_simplified_assembly_from_volume(h, resolution)
12043 def get_residue_indexes(h):
12044 """get_residue_indexes(Hierarchy h) -> IMP::Ints"""
12045 return _IMP_atom.get_residue_indexes(h)
12047 def get_residue_type(*args):
12049 get_residue_type(char c) -> ResidueType
12050 get_residue_type(Hierarchy h) -> ResidueType
12052 return _IMP_atom.get_residue_type(*args)
12054 def get_atom_type(h):
12055 """get_atom_type(Hierarchy h) -> AtomType"""
12056 return _IMP_atom.get_atom_type(h)
12058 def get_domain_name(h):
12059 """get_domain_name(Hierarchy h) -> std::string"""
12060 return _IMP_atom.get_domain_name(h)
12064 create_excluded_volume_restraint(IMP::atom::Selections const & s) -> Restraint
12065 create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs, double resolution=-1) -> Restraint
12066 create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs) -> Restraint
12068 return _IMP_atom.create_excluded_volume_restraint(*args)
12072 setup_as_approximation(Particle h, IMP::ParticlesTemp const & other, double resolution=-1)
12073 setup_as_approximation(Particle h, IMP::ParticlesTemp const & other)
12074 setup_as_approximation(Hierarchy h, double resolution=-1)
12075 setup_as_approximation(Hierarchy h)
12077 return _IMP_atom.setup_as_approximation(*args)
12078 class _HierarchyTreeVertexIndex(object):
12079 """Proxy of C++ IMP::atom::HierarchyTreeVertexIndex class."""
12081 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12082 __repr__ = _swig_repr
12084 def __init__(self):
12085 """__init__(IMP::atom::HierarchyTreeVertexIndex self) -> _HierarchyTreeVertexIndex"""
12086 this = _IMP_atom.new__HierarchyTreeVertexIndex()
12088 self.this.append(this)
12089 except __builtin__.Exception:
12091 __swig_destroy__ = _IMP_atom.delete__HierarchyTreeVertexIndex
12092 __del__ =
lambda self:
None
12093 _HierarchyTreeVertexIndex_swigregister = _IMP_atom._HierarchyTreeVertexIndex_swigregister
12094 _HierarchyTreeVertexIndex_swigregister(_HierarchyTreeVertexIndex)
12097 def show_as_graphviz(name, out):
12098 """show_as_graphviz(IMP::atom::HierarchyTree const & name, TextOutput out)"""
12099 return _IMP_atom.show_as_graphviz(name, out)
12101 def get_vertex_index(g):
12102 """get_vertex_index(IMP::atom::HierarchyTree const & g) -> _HierarchyTreeVertexIndex"""
12103 return _IMP_atom.get_vertex_index(g)
12106 """get_hierarchy_tree(Hierarchy h) -> IMP::atom::HierarchyTree"""
12107 return _IMP_atom.get_hierarchy_tree(h)
12109 """Proxy of C++ IMP::atom::HierarchyGeometry class."""
12111 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12113 def __init__(self, d, resolution=0):
12115 __init__(IMP::atom::HierarchyGeometry self, Hierarchy d, double resolution=0) -> HierarchyGeometry
12116 __init__(IMP::atom::HierarchyGeometry self, Hierarchy d) -> HierarchyGeometry
12118 this = _IMP_atom.new_HierarchyGeometry(d, resolution)
12120 self.this.append(this)
12121 except __builtin__.Exception:
12124 def get_version_info(self):
12125 """get_version_info(HierarchyGeometry self) -> VersionInfo"""
12126 return _IMP_atom.HierarchyGeometry_get_version_info(self)
12130 """__str__(HierarchyGeometry self) -> std::string"""
12131 return _IMP_atom.HierarchyGeometry___str__(self)
12134 def __repr__(self):
12135 """__repr__(HierarchyGeometry self) -> std::string"""
12136 return _IMP_atom.HierarchyGeometry___repr__(self)
12141 return _object_cast_to_HierarchyGeometry(o)
12143 HierarchyGeometry_swigregister = _IMP_atom.HierarchyGeometry_swigregister
12144 HierarchyGeometry_swigregister(HierarchyGeometry)
12147 """Proxy of C++ IMP::atom::HierarchiesGeometry class."""
12149 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12151 def __init__(self, sc, resolution=-1):
12153 __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc, double resolution=-1) -> HierarchiesGeometry
12154 __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc) -> HierarchiesGeometry
12156 this = _IMP_atom.new_HierarchiesGeometry(sc, resolution)
12158 self.this.append(this)
12159 except __builtin__.Exception:
12162 def get_version_info(self):
12163 """get_version_info(HierarchiesGeometry self) -> VersionInfo"""
12164 return _IMP_atom.HierarchiesGeometry_get_version_info(self)
12168 """__str__(HierarchiesGeometry self) -> std::string"""
12169 return _IMP_atom.HierarchiesGeometry___str__(self)
12172 def __repr__(self):
12173 """__repr__(HierarchiesGeometry self) -> std::string"""
12174 return _IMP_atom.HierarchiesGeometry___repr__(self)
12179 return _object_cast_to_HierarchiesGeometry(o)
12181 HierarchiesGeometry_swigregister = _IMP_atom.HierarchiesGeometry_swigregister
12182 HierarchiesGeometry_swigregister(HierarchiesGeometry)
12187 transform(Hierarchy h, Transformation3D tr)
12188 transform(Hierarchy h, Transformation3D tr)
12190 return _IMP_atom.transform(*args)
12191 class DopePairScore(_ADopeBase):
12192 """Proxy of C++ IMP::atom::DopePairScore class."""
12194 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12196 def __init__(self, *args):
12198 __init__(IMP::atom::DopePairScore self, double threshold) -> DopePairScore
12199 __init__(IMP::atom::DopePairScore self) -> DopePairScore
12200 __init__(IMP::atom::DopePairScore self, double threshold, TextInput data_file) -> DopePairScore
12202 this = _IMP_atom.new_DopePairScore(*args)
12204 self.this.append(this)
12205 except __builtin__.Exception:
12209 """__str__(DopePairScore self) -> std::string"""
12210 return _IMP_atom.DopePairScore___str__(self)
12213 def __repr__(self):
12214 """__repr__(DopePairScore self) -> std::string"""
12215 return _IMP_atom.DopePairScore___repr__(self)
12220 return _object_cast_to_DopePairScore(o)
12222 __swig_destroy__ = _IMP_atom.delete_DopePairScore
12223 __del__ =
lambda self:
None
12224 DopePairScore_swigregister = _IMP_atom.DopePairScore_swigregister
12225 DopePairScore_swigregister(DopePairScore)
12229 """add_dope_score_data(Hierarchy h)"""
12230 return _IMP_atom.add_dope_score_data(h)
12231 class OrientedSoapPairScore(_OrientedSoapBase):
12232 """Proxy of C++ IMP::atom::OrientedSoapPairScore class."""
12234 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12236 def __init__(self, library):
12237 """__init__(IMP::atom::OrientedSoapPairScore self, std::string library) -> OrientedSoapPairScore"""
12238 this = _IMP_atom.new_OrientedSoapPairScore(library)
12240 self.this.append(this)
12241 except __builtin__.Exception:
12244 def get_pair_filter(self):
12245 """get_pair_filter(OrientedSoapPairScore self) -> SoapPairFilter"""
12246 return _IMP_atom.OrientedSoapPairScore_get_pair_filter(self)
12250 """__str__(OrientedSoapPairScore self) -> std::string"""
12251 return _IMP_atom.OrientedSoapPairScore___str__(self)
12254 def __repr__(self):
12255 """__repr__(OrientedSoapPairScore self) -> std::string"""
12256 return _IMP_atom.OrientedSoapPairScore___repr__(self)
12261 return _object_cast_to_OrientedSoapPairScore(o)
12263 __swig_destroy__ = _IMP_atom.delete_OrientedSoapPairScore
12264 __del__ =
lambda self:
None
12265 OrientedSoapPairScore_swigregister = _IMP_atom.OrientedSoapPairScore_swigregister
12266 OrientedSoapPairScore_swigregister(OrientedSoapPairScore)
12269 """Proxy of C++ IMP::atom::SameResiduePairFilter class."""
12271 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12273 def __init__(self):
12274 """__init__(IMP::atom::SameResiduePairFilter self) -> SameResiduePairFilter"""
12275 this = _IMP_atom.new_SameResiduePairFilter()
12277 self.this.append(this)
12278 except __builtin__.Exception:
12281 def do_get_inputs(self, m, pis):
12282 """do_get_inputs(SameResiduePairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
12283 return _IMP_atom.SameResiduePairFilter_do_get_inputs(self, m, pis)
12286 def get_value(self, *args):
12288 get_value(SameResiduePairFilter self, IMP::ParticlePair const & a) -> int
12289 get_value(SameResiduePairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
12291 return _IMP_atom.SameResiduePairFilter_get_value(self, *args)
12294 def get_value_index(self, *args):
12296 get_value_index(SameResiduePairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
12297 get_value_index(SameResiduePairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
12299 return _IMP_atom.SameResiduePairFilter_get_value_index(self, *args)
12302 def get_version_info(self):
12303 """get_version_info(SameResiduePairFilter self) -> VersionInfo"""
12304 return _IMP_atom.SameResiduePairFilter_get_version_info(self)
12308 """__str__(SameResiduePairFilter self) -> std::string"""
12309 return _IMP_atom.SameResiduePairFilter___str__(self)
12312 def __repr__(self):
12313 """__repr__(SameResiduePairFilter self) -> std::string"""
12314 return _IMP_atom.SameResiduePairFilter___repr__(self)
12319 return _object_cast_to_SameResiduePairFilter(o)
12321 SameResiduePairFilter_swigregister = _IMP_atom.SameResiduePairFilter_swigregister
12322 SameResiduePairFilter_swigregister(SameResiduePairFilter)
12325 """Proxy of C++ IMP::atom::RemoveRigidMotionOptimizerState class."""
12327 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12329 def __init__(self, m, pis):
12330 """__init__(IMP::atom::RemoveRigidMotionOptimizerState self, Model m, _ParticleIndexesAdaptor pis) -> RemoveRigidMotionOptimizerState"""
12331 this = _IMP_atom.new_RemoveRigidMotionOptimizerState(m, pis)
12333 self.this.append(this)
12334 except __builtin__.Exception:
12337 def set_particles(self, pis):
12338 """set_particles(RemoveRigidMotionOptimizerState self, IMP::Particles const & pis)"""
12339 return _IMP_atom.RemoveRigidMotionOptimizerState_set_particles(self, pis)
12342 def remove_rigid_motion(self):
12343 """remove_rigid_motion(RemoveRigidMotionOptimizerState self)"""
12344 return _IMP_atom.RemoveRigidMotionOptimizerState_remove_rigid_motion(self)
12347 def get_version_info(self):
12348 """get_version_info(RemoveRigidMotionOptimizerState self) -> VersionInfo"""
12349 return _IMP_atom.RemoveRigidMotionOptimizerState_get_version_info(self)
12353 """__str__(RemoveRigidMotionOptimizerState self) -> std::string"""
12354 return _IMP_atom.RemoveRigidMotionOptimizerState___str__(self)
12357 def __repr__(self):
12358 """__repr__(RemoveRigidMotionOptimizerState self) -> std::string"""
12359 return _IMP_atom.RemoveRigidMotionOptimizerState___repr__(self)
12364 return _object_cast_to_RemoveRigidMotionOptimizerState(o)
12366 RemoveRigidMotionOptimizerState_swigregister = _IMP_atom.RemoveRigidMotionOptimizerState_swigregister
12367 RemoveRigidMotionOptimizerState_swigregister(RemoveRigidMotionOptimizerState)
12370 """Proxy of C++ IMP::atom::BerendsenThermostatOptimizerState class."""
12372 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12374 def __init__(self, pis, temperature, tau):
12375 """__init__(IMP::atom::BerendsenThermostatOptimizerState self, IMP::Particles const & pis, double temperature, double tau) -> BerendsenThermostatOptimizerState"""
12376 this = _IMP_atom.new_BerendsenThermostatOptimizerState(pis, temperature, tau)
12378 self.this.append(this)
12379 except __builtin__.Exception:
12382 def set_particles(self, pis):
12383 """set_particles(BerendsenThermostatOptimizerState self, IMP::Particles const & pis)"""
12384 return _IMP_atom.BerendsenThermostatOptimizerState_set_particles(self, pis)
12387 def get_temperature(self):
12388 """get_temperature(BerendsenThermostatOptimizerState self) -> double"""
12389 return _IMP_atom.BerendsenThermostatOptimizerState_get_temperature(self)
12393 """get_tau(BerendsenThermostatOptimizerState self) -> double"""
12394 return _IMP_atom.BerendsenThermostatOptimizerState_get_tau(self)
12397 def set_temperature(self, temperature):
12398 """set_temperature(BerendsenThermostatOptimizerState self, double temperature)"""
12399 return _IMP_atom.BerendsenThermostatOptimizerState_set_temperature(self, temperature)
12402 def set_tau(self, tau):
12403 """set_tau(BerendsenThermostatOptimizerState self, double tau)"""
12404 return _IMP_atom.BerendsenThermostatOptimizerState_set_tau(self, tau)
12407 def rescale_velocities(self):
12408 """rescale_velocities(BerendsenThermostatOptimizerState self)"""
12409 return _IMP_atom.BerendsenThermostatOptimizerState_rescale_velocities(self)
12412 def get_version_info(self):
12413 """get_version_info(BerendsenThermostatOptimizerState self) -> VersionInfo"""
12414 return _IMP_atom.BerendsenThermostatOptimizerState_get_version_info(self)
12418 """__str__(BerendsenThermostatOptimizerState self) -> std::string"""
12419 return _IMP_atom.BerendsenThermostatOptimizerState___str__(self)
12422 def __repr__(self):
12423 """__repr__(BerendsenThermostatOptimizerState self) -> std::string"""
12424 return _IMP_atom.BerendsenThermostatOptimizerState___repr__(self)
12429 return _object_cast_to_BerendsenThermostatOptimizerState(o)
12431 BerendsenThermostatOptimizerState_swigregister = _IMP_atom.BerendsenThermostatOptimizerState_swigregister
12432 BerendsenThermostatOptimizerState_swigregister(BerendsenThermostatOptimizerState)
12435 """Proxy of C++ IMP::atom::LangevinThermostatOptimizerState class."""
12437 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12439 def __init__(self, m, pis, temperature, gamma):
12440 """__init__(IMP::atom::LangevinThermostatOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature, double gamma) -> LangevinThermostatOptimizerState"""
12441 this = _IMP_atom.new_LangevinThermostatOptimizerState(m, pis, temperature, gamma)
12443 self.this.append(this)
12444 except __builtin__.Exception:
12447 def set_particles(self, pis):
12448 """set_particles(LangevinThermostatOptimizerState self, IMP::Particles const & pis)"""
12449 return _IMP_atom.LangevinThermostatOptimizerState_set_particles(self, pis)
12452 def get_temperature(self):
12453 """get_temperature(LangevinThermostatOptimizerState self) -> double"""
12454 return _IMP_atom.LangevinThermostatOptimizerState_get_temperature(self)
12457 def get_gamma(self):
12458 """get_gamma(LangevinThermostatOptimizerState self) -> double"""
12459 return _IMP_atom.LangevinThermostatOptimizerState_get_gamma(self)
12462 def set_temperature(self, temperature):
12463 """set_temperature(LangevinThermostatOptimizerState self, double temperature)"""
12464 return _IMP_atom.LangevinThermostatOptimizerState_set_temperature(self, temperature)
12467 def set_gamma(self, gamma):
12468 """set_gamma(LangevinThermostatOptimizerState self, double gamma)"""
12469 return _IMP_atom.LangevinThermostatOptimizerState_set_gamma(self, gamma)
12472 def rescale_velocities(self):
12473 """rescale_velocities(LangevinThermostatOptimizerState self)"""
12474 return _IMP_atom.LangevinThermostatOptimizerState_rescale_velocities(self)
12477 def get_version_info(self):
12478 """get_version_info(LangevinThermostatOptimizerState self) -> VersionInfo"""
12479 return _IMP_atom.LangevinThermostatOptimizerState_get_version_info(self)
12483 """__str__(LangevinThermostatOptimizerState self) -> std::string"""
12484 return _IMP_atom.LangevinThermostatOptimizerState___str__(self)
12487 def __repr__(self):
12488 """__repr__(LangevinThermostatOptimizerState self) -> std::string"""
12489 return _IMP_atom.LangevinThermostatOptimizerState___repr__(self)
12494 return _object_cast_to_LangevinThermostatOptimizerState(o)
12496 LangevinThermostatOptimizerState_swigregister = _IMP_atom.LangevinThermostatOptimizerState_swigregister
12497 LangevinThermostatOptimizerState_swigregister(LangevinThermostatOptimizerState)
12500 """Proxy of C++ IMP::atom::PDBSelector class."""
12502 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12504 def __init__(self, name):
12505 """__init__(IMP::atom::PDBSelector self, std::string name) -> PDBSelector"""
12506 if self.__class__ == PDBSelector:
12510 this = _IMP_atom.new_PDBSelector(_self, name)
12512 self.this.append(this)
12513 except __builtin__.Exception:
12516 if self.__class__ != PDBSelector:
12517 _director_objects.register(self)
12522 def get_is_selected(self, pdb_line):
12523 """get_is_selected(PDBSelector self, std::string const & pdb_line) -> bool"""
12524 return _IMP_atom.PDBSelector_get_is_selected(self, pdb_line)
12526 __swig_destroy__ = _IMP_atom.delete_PDBSelector
12527 __del__ =
lambda self:
None
12530 """__str__(PDBSelector self) -> std::string"""
12531 return _IMP_atom.PDBSelector___str__(self)
12534 def __repr__(self):
12535 """__repr__(PDBSelector self) -> std::string"""
12536 return _IMP_atom.PDBSelector___repr__(self)
12541 return _object_cast_to_PDBSelector(o)
12544 def get_type_name(self):
12545 return self.__class__.__name__
12546 def do_show(self, out):
12548 def get_version_info(self):
12549 if"IMP::atom" ==
"IMP":
12550 return VersionInfo(self.__module__,
12557 return _object_cast_to_PDBSelector(o)
12560 def __and__(self, s):
12561 return AndPDBSelector(self, s)
12562 def __or__(self, s):
12563 return OrPDBSelector(self, s)
12564 def __xor__(self, s):
12565 return XorPDBSelector(self, s)
12566 def __invert__(self):
12567 return NotPDBSelector(self)
12568 def __sub__(self, s):
12569 return AndPDBSelector(self, NotPDBSelector(s))
12571 def __disown__(self):
12573 _IMP_atom.disown_PDBSelector(self)
12574 return weakref_proxy(self)
12576 def do_destroy(self):
12577 """do_destroy(PDBSelector self)"""
12578 return _IMP_atom.PDBSelector_do_destroy(self)
12580 PDBSelector_swigregister = _IMP_atom.PDBSelector_swigregister
12581 PDBSelector_swigregister(PDBSelector)
12583 class NonAlternativePDBSelector(PDBSelector):
12584 """Proxy of C++ IMP::atom::NonAlternativePDBSelector class."""
12586 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12588 def __init__(self, *args):
12590 __init__(IMP::atom::NonAlternativePDBSelector self, std::string name) -> NonAlternativePDBSelector
12591 __init__(IMP::atom::NonAlternativePDBSelector self) -> NonAlternativePDBSelector
12593 this = _IMP_atom.new_NonAlternativePDBSelector(*args)
12595 self.this.append(this)
12596 except __builtin__.Exception:
12599 def get_version_info(self):
12600 """get_version_info(NonAlternativePDBSelector self) -> VersionInfo"""
12601 return _IMP_atom.NonAlternativePDBSelector_get_version_info(self)
12605 """__str__(NonAlternativePDBSelector self) -> std::string"""
12606 return _IMP_atom.NonAlternativePDBSelector___str__(self)
12609 def __repr__(self):
12610 """__repr__(NonAlternativePDBSelector self) -> std::string"""
12611 return _IMP_atom.NonAlternativePDBSelector___repr__(self)
12616 return _object_cast_to_NonAlternativePDBSelector(o)
12618 NonAlternativePDBSelector_swigregister = _IMP_atom.NonAlternativePDBSelector_swigregister
12619 NonAlternativePDBSelector_swigregister(NonAlternativePDBSelector)
12621 class ATOMPDBSelector(NonAlternativePDBSelector):
12622 """Proxy of C++ IMP::atom::ATOMPDBSelector class."""
12624 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12626 def __init__(self, *args):
12628 __init__(IMP::atom::ATOMPDBSelector self, std::string name) -> ATOMPDBSelector
12629 __init__(IMP::atom::ATOMPDBSelector self) -> ATOMPDBSelector
12631 this = _IMP_atom.new_ATOMPDBSelector(*args)
12633 self.this.append(this)
12634 except __builtin__.Exception:
12638 """__str__(ATOMPDBSelector self) -> std::string"""
12639 return _IMP_atom.ATOMPDBSelector___str__(self)
12642 def __repr__(self):
12643 """__repr__(ATOMPDBSelector self) -> std::string"""
12644 return _IMP_atom.ATOMPDBSelector___repr__(self)
12649 return _object_cast_to_ATOMPDBSelector(o)
12651 ATOMPDBSelector_swigregister = _IMP_atom.ATOMPDBSelector_swigregister
12652 ATOMPDBSelector_swigregister(ATOMPDBSelector)
12654 class CAlphaPDBSelector(NonAlternativePDBSelector):
12655 """Proxy of C++ IMP::atom::CAlphaPDBSelector class."""
12657 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12659 def __init__(self, *args):
12661 __init__(IMP::atom::CAlphaPDBSelector self, std::string name) -> CAlphaPDBSelector
12662 __init__(IMP::atom::CAlphaPDBSelector self) -> CAlphaPDBSelector
12664 this = _IMP_atom.new_CAlphaPDBSelector(*args)
12666 self.this.append(this)
12667 except __builtin__.Exception:
12671 """__str__(CAlphaPDBSelector self) -> std::string"""
12672 return _IMP_atom.CAlphaPDBSelector___str__(self)
12675 def __repr__(self):
12676 """__repr__(CAlphaPDBSelector self) -> std::string"""
12677 return _IMP_atom.CAlphaPDBSelector___repr__(self)
12682 return _object_cast_to_CAlphaPDBSelector(o)
12684 CAlphaPDBSelector_swigregister = _IMP_atom.CAlphaPDBSelector_swigregister
12685 CAlphaPDBSelector_swigregister(CAlphaPDBSelector)
12687 class CBetaPDBSelector(NonAlternativePDBSelector):
12688 """Proxy of C++ IMP::atom::CBetaPDBSelector class."""
12690 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12692 def __init__(self, *args):
12694 __init__(IMP::atom::CBetaPDBSelector self, std::string name) -> CBetaPDBSelector
12695 __init__(IMP::atom::CBetaPDBSelector self) -> CBetaPDBSelector
12697 this = _IMP_atom.new_CBetaPDBSelector(*args)
12699 self.this.append(this)
12700 except __builtin__.Exception:
12704 """__str__(CBetaPDBSelector self) -> std::string"""
12705 return _IMP_atom.CBetaPDBSelector___str__(self)
12708 def __repr__(self):
12709 """__repr__(CBetaPDBSelector self) -> std::string"""
12710 return _IMP_atom.CBetaPDBSelector___repr__(self)
12715 return _object_cast_to_CBetaPDBSelector(o)
12717 CBetaPDBSelector_swigregister = _IMP_atom.CBetaPDBSelector_swigregister
12718 CBetaPDBSelector_swigregister(CBetaPDBSelector)
12720 class AtomTypePDBSelector(PDBSelector):
12721 """Proxy of C++ IMP::atom::AtomTypePDBSelector class."""
12723 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12725 def __init__(self, *args):
12727 __init__(IMP::atom::AtomTypePDBSelector self, IMP::Strings atom_types, std::string name) -> AtomTypePDBSelector
12728 __init__(IMP::atom::AtomTypePDBSelector self, IMP::Strings atom_types) -> AtomTypePDBSelector
12730 this = _IMP_atom.new_AtomTypePDBSelector(*args)
12732 self.this.append(this)
12733 except __builtin__.Exception:
12736 def get_version_info(self):
12737 """get_version_info(AtomTypePDBSelector self) -> VersionInfo"""
12738 return _IMP_atom.AtomTypePDBSelector_get_version_info(self)
12742 """__str__(AtomTypePDBSelector self) -> std::string"""
12743 return _IMP_atom.AtomTypePDBSelector___str__(self)
12746 def __repr__(self):
12747 """__repr__(AtomTypePDBSelector self) -> std::string"""
12748 return _IMP_atom.AtomTypePDBSelector___repr__(self)
12753 return _object_cast_to_AtomTypePDBSelector(o)
12755 AtomTypePDBSelector_swigregister = _IMP_atom.AtomTypePDBSelector_swigregister
12756 AtomTypePDBSelector_swigregister(AtomTypePDBSelector)
12758 class ResidueTypePDBSelector(PDBSelector):
12759 """Proxy of C++ IMP::atom::ResidueTypePDBSelector class."""
12761 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12763 def __init__(self, *args):
12765 __init__(IMP::atom::ResidueTypePDBSelector self, IMP::Strings residue_types, std::string name) -> ResidueTypePDBSelector
12766 __init__(IMP::atom::ResidueTypePDBSelector self, IMP::Strings residue_types) -> ResidueTypePDBSelector
12768 this = _IMP_atom.new_ResidueTypePDBSelector(*args)
12770 self.this.append(this)
12771 except __builtin__.Exception:
12774 def get_version_info(self):
12775 """get_version_info(ResidueTypePDBSelector self) -> VersionInfo"""
12776 return _IMP_atom.ResidueTypePDBSelector_get_version_info(self)
12780 """__str__(ResidueTypePDBSelector self) -> std::string"""
12781 return _IMP_atom.ResidueTypePDBSelector___str__(self)
12784 def __repr__(self):
12785 """__repr__(ResidueTypePDBSelector self) -> std::string"""
12786 return _IMP_atom.ResidueTypePDBSelector___repr__(self)
12791 return _object_cast_to_ResidueTypePDBSelector(o)
12793 ResidueTypePDBSelector_swigregister = _IMP_atom.ResidueTypePDBSelector_swigregister
12794 ResidueTypePDBSelector_swigregister(ResidueTypePDBSelector)
12796 class CPDBSelector(NonAlternativePDBSelector):
12797 """Proxy of C++ IMP::atom::CPDBSelector class."""
12799 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12801 def __init__(self, *args):
12803 __init__(IMP::atom::CPDBSelector self, std::string name) -> CPDBSelector
12804 __init__(IMP::atom::CPDBSelector self) -> CPDBSelector
12806 this = _IMP_atom.new_CPDBSelector(*args)
12808 self.this.append(this)
12809 except __builtin__.Exception:
12813 """__str__(CPDBSelector self) -> std::string"""
12814 return _IMP_atom.CPDBSelector___str__(self)
12817 def __repr__(self):
12818 """__repr__(CPDBSelector self) -> std::string"""
12819 return _IMP_atom.CPDBSelector___repr__(self)
12824 return _object_cast_to_CPDBSelector(o)
12826 CPDBSelector_swigregister = _IMP_atom.CPDBSelector_swigregister
12827 CPDBSelector_swigregister(CPDBSelector)
12829 class NPDBSelector(NonAlternativePDBSelector):
12830 """Proxy of C++ IMP::atom::NPDBSelector class."""
12832 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12834 def __init__(self, *args):
12836 __init__(IMP::atom::NPDBSelector self, std::string name) -> NPDBSelector
12837 __init__(IMP::atom::NPDBSelector self) -> NPDBSelector
12839 this = _IMP_atom.new_NPDBSelector(*args)
12841 self.this.append(this)
12842 except __builtin__.Exception:
12846 """__str__(NPDBSelector self) -> std::string"""
12847 return _IMP_atom.NPDBSelector___str__(self)
12850 def __repr__(self):
12851 """__repr__(NPDBSelector self) -> std::string"""
12852 return _IMP_atom.NPDBSelector___repr__(self)
12857 return _object_cast_to_NPDBSelector(o)
12859 NPDBSelector_swigregister = _IMP_atom.NPDBSelector_swigregister
12860 NPDBSelector_swigregister(NPDBSelector)
12862 class AllPDBSelector(PDBSelector):
12863 """Proxy of C++ IMP::atom::AllPDBSelector class."""
12865 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12867 def __init__(self, *args):
12869 __init__(IMP::atom::AllPDBSelector self, std::string name) -> AllPDBSelector
12870 __init__(IMP::atom::AllPDBSelector self) -> AllPDBSelector
12872 this = _IMP_atom.new_AllPDBSelector(*args)
12874 self.this.append(this)
12875 except __builtin__.Exception:
12878 def get_version_info(self):
12879 """get_version_info(AllPDBSelector self) -> VersionInfo"""
12880 return _IMP_atom.AllPDBSelector_get_version_info(self)
12884 """__str__(AllPDBSelector self) -> std::string"""
12885 return _IMP_atom.AllPDBSelector___str__(self)
12888 def __repr__(self):
12889 """__repr__(AllPDBSelector self) -> std::string"""
12890 return _IMP_atom.AllPDBSelector___repr__(self)
12895 return _object_cast_to_AllPDBSelector(o)
12897 AllPDBSelector_swigregister = _IMP_atom.AllPDBSelector_swigregister
12898 AllPDBSelector_swigregister(AllPDBSelector)
12900 class ChainPDBSelector(NonAlternativePDBSelector):
12901 """Proxy of C++ IMP::atom::ChainPDBSelector class."""
12903 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12905 def __init__(self, *args):
12907 __init__(IMP::atom::ChainPDBSelector self, std::string const & chains, std::string name) -> ChainPDBSelector
12908 __init__(IMP::atom::ChainPDBSelector self, std::string const & chains) -> ChainPDBSelector
12910 this = _IMP_atom.new_ChainPDBSelector(*args)
12912 self.this.append(this)
12913 except __builtin__.Exception:
12917 """__str__(ChainPDBSelector self) -> std::string"""
12918 return _IMP_atom.ChainPDBSelector___str__(self)
12921 def __repr__(self):
12922 """__repr__(ChainPDBSelector self) -> std::string"""
12923 return _IMP_atom.ChainPDBSelector___repr__(self)
12928 return _object_cast_to_ChainPDBSelector(o)
12930 ChainPDBSelector_swigregister = _IMP_atom.ChainPDBSelector_swigregister
12931 ChainPDBSelector_swigregister(ChainPDBSelector)
12933 class WaterPDBSelector(NonAlternativePDBSelector):
12934 """Proxy of C++ IMP::atom::WaterPDBSelector class."""
12936 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12938 def __init__(self, *args):
12940 __init__(IMP::atom::WaterPDBSelector self, std::string name) -> WaterPDBSelector
12941 __init__(IMP::atom::WaterPDBSelector self) -> WaterPDBSelector
12943 this = _IMP_atom.new_WaterPDBSelector(*args)
12945 self.this.append(this)
12946 except __builtin__.Exception:
12950 """__str__(WaterPDBSelector self) -> std::string"""
12951 return _IMP_atom.WaterPDBSelector___str__(self)
12954 def __repr__(self):
12955 """__repr__(WaterPDBSelector self) -> std::string"""
12956 return _IMP_atom.WaterPDBSelector___repr__(self)
12961 return _object_cast_to_WaterPDBSelector(o)
12963 WaterPDBSelector_swigregister = _IMP_atom.WaterPDBSelector_swigregister
12964 WaterPDBSelector_swigregister(WaterPDBSelector)
12966 class HydrogenPDBSelector(NonAlternativePDBSelector):
12967 """Proxy of C++ IMP::atom::HydrogenPDBSelector class."""
12969 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12971 def __init__(self, *args):
12973 __init__(IMP::atom::HydrogenPDBSelector self, std::string name) -> HydrogenPDBSelector
12974 __init__(IMP::atom::HydrogenPDBSelector self) -> HydrogenPDBSelector
12976 this = _IMP_atom.new_HydrogenPDBSelector(*args)
12978 self.this.append(this)
12979 except __builtin__.Exception:
12983 """__str__(HydrogenPDBSelector self) -> std::string"""
12984 return _IMP_atom.HydrogenPDBSelector___str__(self)
12987 def __repr__(self):
12988 """__repr__(HydrogenPDBSelector self) -> std::string"""
12989 return _IMP_atom.HydrogenPDBSelector___repr__(self)
12994 return _object_cast_to_HydrogenPDBSelector(o)
12996 HydrogenPDBSelector_swigregister = _IMP_atom.HydrogenPDBSelector_swigregister
12997 HydrogenPDBSelector_swigregister(HydrogenPDBSelector)
12999 class NonWaterNonHydrogenPDBSelector(NonAlternativePDBSelector):
13000 """Proxy of C++ IMP::atom::NonWaterNonHydrogenPDBSelector class."""
13002 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13004 def __init__(self, *args):
13006 __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self, std::string name) -> NonWaterNonHydrogenPDBSelector
13007 __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self) -> NonWaterNonHydrogenPDBSelector
13009 this = _IMP_atom.new_NonWaterNonHydrogenPDBSelector(*args)
13011 self.this.append(this)
13012 except __builtin__.Exception:
13016 """__str__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
13017 return _IMP_atom.NonWaterNonHydrogenPDBSelector___str__(self)
13020 def __repr__(self):
13021 """__repr__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
13022 return _IMP_atom.NonWaterNonHydrogenPDBSelector___repr__(self)
13027 return _object_cast_to_NonWaterNonHydrogenPDBSelector(o)
13029 NonWaterNonHydrogenPDBSelector_swigregister = _IMP_atom.NonWaterNonHydrogenPDBSelector_swigregister
13030 NonWaterNonHydrogenPDBSelector_swigregister(NonWaterNonHydrogenPDBSelector)
13032 class NonHydrogenPDBSelector(NonAlternativePDBSelector):
13033 """Proxy of C++ IMP::atom::NonHydrogenPDBSelector class."""
13035 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13037 def __init__(self, *args):
13039 __init__(IMP::atom::NonHydrogenPDBSelector self, std::string name) -> NonHydrogenPDBSelector
13040 __init__(IMP::atom::NonHydrogenPDBSelector self) -> NonHydrogenPDBSelector
13042 this = _IMP_atom.new_NonHydrogenPDBSelector(*args)
13044 self.this.append(this)
13045 except __builtin__.Exception:
13049 """__str__(NonHydrogenPDBSelector self) -> std::string"""
13050 return _IMP_atom.NonHydrogenPDBSelector___str__(self)
13053 def __repr__(self):
13054 """__repr__(NonHydrogenPDBSelector self) -> std::string"""
13055 return _IMP_atom.NonHydrogenPDBSelector___repr__(self)
13060 return _object_cast_to_NonHydrogenPDBSelector(o)
13062 NonHydrogenPDBSelector_swigregister = _IMP_atom.NonHydrogenPDBSelector_swigregister
13063 NonHydrogenPDBSelector_swigregister(NonHydrogenPDBSelector)
13065 class NonWaterPDBSelector(NonAlternativePDBSelector):
13066 """Proxy of C++ IMP::atom::NonWaterPDBSelector class."""
13068 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13070 def __init__(self, *args):
13072 __init__(IMP::atom::NonWaterPDBSelector self, std::string name) -> NonWaterPDBSelector
13073 __init__(IMP::atom::NonWaterPDBSelector self) -> NonWaterPDBSelector
13075 this = _IMP_atom.new_NonWaterPDBSelector(*args)
13077 self.this.append(this)
13078 except __builtin__.Exception:
13082 """__str__(NonWaterPDBSelector self) -> std::string"""
13083 return _IMP_atom.NonWaterPDBSelector___str__(self)
13086 def __repr__(self):
13087 """__repr__(NonWaterPDBSelector self) -> std::string"""
13088 return _IMP_atom.NonWaterPDBSelector___repr__(self)
13093 return _object_cast_to_NonWaterPDBSelector(o)
13095 NonWaterPDBSelector_swigregister = _IMP_atom.NonWaterPDBSelector_swigregister
13096 NonWaterPDBSelector_swigregister(NonWaterPDBSelector)
13098 class BackbonePDBSelector(NonWaterNonHydrogenPDBSelector):
13099 """Proxy of C++ IMP::atom::BackbonePDBSelector class."""
13101 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13103 def __init__(self, *args):
13105 __init__(IMP::atom::BackbonePDBSelector self, std::string name) -> BackbonePDBSelector
13106 __init__(IMP::atom::BackbonePDBSelector self) -> BackbonePDBSelector
13108 this = _IMP_atom.new_BackbonePDBSelector(*args)
13110 self.this.append(this)
13111 except __builtin__.Exception:
13115 """__str__(BackbonePDBSelector self) -> std::string"""
13116 return _IMP_atom.BackbonePDBSelector___str__(self)
13119 def __repr__(self):
13120 """__repr__(BackbonePDBSelector self) -> std::string"""
13121 return _IMP_atom.BackbonePDBSelector___repr__(self)
13126 return _object_cast_to_BackbonePDBSelector(o)
13128 BackbonePDBSelector_swigregister = _IMP_atom.BackbonePDBSelector_swigregister
13129 BackbonePDBSelector_swigregister(BackbonePDBSelector)
13131 class PPDBSelector(NonAlternativePDBSelector):
13132 """Proxy of C++ IMP::atom::PPDBSelector class."""
13134 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13136 def __init__(self, *args):
13138 __init__(IMP::atom::PPDBSelector self, std::string name) -> PPDBSelector
13139 __init__(IMP::atom::PPDBSelector self) -> PPDBSelector
13141 this = _IMP_atom.new_PPDBSelector(*args)
13143 self.this.append(this)
13144 except __builtin__.Exception:
13148 """__str__(PPDBSelector self) -> std::string"""
13149 return _IMP_atom.PPDBSelector___str__(self)
13152 def __repr__(self):
13153 """__repr__(PPDBSelector self) -> std::string"""
13154 return _IMP_atom.PPDBSelector___repr__(self)
13159 return _object_cast_to_PPDBSelector(o)
13161 PPDBSelector_swigregister = _IMP_atom.PPDBSelector_swigregister
13162 PPDBSelector_swigregister(PPDBSelector)
13164 class AndPDBSelector(PDBSelector):
13165 """Proxy of C++ IMP::atom::AndPDBSelector class."""
13167 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13169 def get_version_info(self):
13170 """get_version_info(AndPDBSelector self) -> VersionInfo"""
13171 return _IMP_atom.AndPDBSelector_get_version_info(self)
13174 def __init__(self, a, b):
13175 """__init__(IMP::atom::AndPDBSelector self, PDBSelector a, PDBSelector b) -> AndPDBSelector"""
13176 this = _IMP_atom.new_AndPDBSelector(a, b)
13178 self.this.append(this)
13179 except __builtin__.Exception:
13183 """__str__(AndPDBSelector self) -> std::string"""
13184 return _IMP_atom.AndPDBSelector___str__(self)
13187 def __repr__(self):
13188 """__repr__(AndPDBSelector self) -> std::string"""
13189 return _IMP_atom.AndPDBSelector___repr__(self)
13194 return _object_cast_to_AndPDBSelector(o)
13196 AndPDBSelector_swigregister = _IMP_atom.AndPDBSelector_swigregister
13197 AndPDBSelector_swigregister(AndPDBSelector)
13199 class OrPDBSelector(PDBSelector):
13200 """Proxy of C++ IMP::atom::OrPDBSelector class."""
13202 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13204 def get_version_info(self):
13205 """get_version_info(OrPDBSelector self) -> VersionInfo"""
13206 return _IMP_atom.OrPDBSelector_get_version_info(self)
13209 def __init__(self, a, b):
13210 """__init__(IMP::atom::OrPDBSelector self, PDBSelector a, PDBSelector b) -> OrPDBSelector"""
13211 this = _IMP_atom.new_OrPDBSelector(a, b)
13213 self.this.append(this)
13214 except __builtin__.Exception:
13218 """__str__(OrPDBSelector self) -> std::string"""
13219 return _IMP_atom.OrPDBSelector___str__(self)
13222 def __repr__(self):
13223 """__repr__(OrPDBSelector self) -> std::string"""
13224 return _IMP_atom.OrPDBSelector___repr__(self)
13229 return _object_cast_to_OrPDBSelector(o)
13231 OrPDBSelector_swigregister = _IMP_atom.OrPDBSelector_swigregister
13232 OrPDBSelector_swigregister(OrPDBSelector)
13234 class XorPDBSelector(PDBSelector):
13235 """Proxy of C++ IMP::atom::XorPDBSelector class."""
13237 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13239 def get_version_info(self):
13240 """get_version_info(XorPDBSelector self) -> VersionInfo"""
13241 return _IMP_atom.XorPDBSelector_get_version_info(self)
13244 def __init__(self, a, b):
13245 """__init__(IMP::atom::XorPDBSelector self, PDBSelector a, PDBSelector b) -> XorPDBSelector"""
13246 this = _IMP_atom.new_XorPDBSelector(a, b)
13248 self.this.append(this)
13249 except __builtin__.Exception:
13253 """__str__(XorPDBSelector self) -> std::string"""
13254 return _IMP_atom.XorPDBSelector___str__(self)
13257 def __repr__(self):
13258 """__repr__(XorPDBSelector self) -> std::string"""
13259 return _IMP_atom.XorPDBSelector___repr__(self)
13264 return _object_cast_to_XorPDBSelector(o)
13266 XorPDBSelector_swigregister = _IMP_atom.XorPDBSelector_swigregister
13267 XorPDBSelector_swigregister(XorPDBSelector)
13269 class NotPDBSelector(PDBSelector):
13270 """Proxy of C++ IMP::atom::NotPDBSelector class."""
13272 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13274 def get_version_info(self):
13275 """get_version_info(NotPDBSelector self) -> VersionInfo"""
13276 return _IMP_atom.NotPDBSelector_get_version_info(self)
13279 def __init__(self, a):
13280 """__init__(IMP::atom::NotPDBSelector self, PDBSelector a) -> NotPDBSelector"""
13281 this = _IMP_atom.new_NotPDBSelector(a)
13283 self.this.append(this)
13284 except __builtin__.Exception:
13288 """__str__(NotPDBSelector self) -> std::string"""
13289 return _IMP_atom.NotPDBSelector___str__(self)
13292 def __repr__(self):
13293 """__repr__(NotPDBSelector self) -> std::string"""
13294 return _IMP_atom.NotPDBSelector___repr__(self)
13299 return _object_cast_to_NotPDBSelector(o)
13301 NotPDBSelector_swigregister = _IMP_atom.NotPDBSelector_swigregister
13302 NotPDBSelector_swigregister(NotPDBSelector)
13305 def get_default_pdb_selector():
13306 """get_default_pdb_selector() -> PDBSelector"""
13307 return _IMP_atom.get_default_pdb_selector()
13311 read_pdb(TextInput input, Model model, PDBSelector selector, bool select_first_model=True, bool no_radii=False) -> Hierarchy
13312 read_pdb(TextInput input, Model model, PDBSelector selector, bool select_first_model=True) -> Hierarchy
13313 read_pdb(TextInput input, Model model, PDBSelector selector) -> Hierarchy
13314 read_pdb(TextInput input, Model model) -> Hierarchy
13315 read_pdb(TextInput input, int model, Hierarchy h)
13317 return _IMP_atom.read_pdb(*args)
13321 read_multimodel_pdb(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> IMP::atom::Hierarchies
13322 read_multimodel_pdb(TextInput input, Model model, PDBSelector selector) -> IMP::atom::Hierarchies
13323 read_multimodel_pdb(TextInput input, Model model) -> IMP::atom::Hierarchies
13325 return _IMP_atom.read_multimodel_pdb(*args)
13329 write_pdb(Selection mhd, TextOutput out, unsigned int model=1)
13330 write_pdb(Selection mhd, TextOutput out)
13332 return _IMP_atom.write_pdb(mhd, out, model)
13336 write_pdb_of_c_alphas(Selection mhd, TextOutput out, unsigned int model=1)
13337 write_pdb_of_c_alphas(Selection mhd, TextOutput out)
13339 return _IMP_atom.write_pdb_of_c_alphas(mhd, out, model)
13342 """write_multimodel_pdb(IMP::atom::Hierarchies const & mhd, TextOutput out)"""
13343 return _IMP_atom.write_multimodel_pdb(mhd, out)
13345 def get_pdb_string(*args):
13347 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
13348 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
13349 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
13350 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1, char res_icode) -> std::string
13351 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1) -> std::string
13352 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain) -> std::string
13353 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt) -> std::string
13354 get_pdb_string(Vector3D v, int index=-1, AtomType at) -> std::string
13355 get_pdb_string(Vector3D v, int index=-1) -> std::string
13356 get_pdb_string(Vector3D v) -> std::string
13358 return _IMP_atom.get_pdb_string(*args)
13360 def get_pdb_conect_record_string(arg1, arg2):
13361 """get_pdb_conect_record_string(int arg1, int arg2) -> std::string"""
13362 return _IMP_atom.get_pdb_conect_record_string(arg1, arg2)
13364 """Proxy of C++ IMP::atom::WritePDBOptimizerState class."""
13366 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13368 def __init__(self, *args):
13370 __init__(IMP::atom::WritePDBOptimizerState self, Model m, _ParticleIndexesAdaptor pis, std::string filename) -> WritePDBOptimizerState
13371 __init__(IMP::atom::WritePDBOptimizerState self, IMP::atom::Hierarchies const mh, std::string filename) -> WritePDBOptimizerState
13373 this = _IMP_atom.new_WritePDBOptimizerState(*args)
13375 self.this.append(this)
13376 except __builtin__.Exception:
13379 def get_version_info(self):
13380 """get_version_info(WritePDBOptimizerState self) -> VersionInfo"""
13381 return _IMP_atom.WritePDBOptimizerState_get_version_info(self)
13385 """__str__(WritePDBOptimizerState self) -> std::string"""
13386 return _IMP_atom.WritePDBOptimizerState___str__(self)
13389 def __repr__(self):
13390 """__repr__(WritePDBOptimizerState self) -> std::string"""
13391 return _IMP_atom.WritePDBOptimizerState___repr__(self)
13396 return _object_cast_to_WritePDBOptimizerState(o)
13398 WritePDBOptimizerState_swigregister = _IMP_atom.WritePDBOptimizerState_swigregister
13399 WritePDBOptimizerState_swigregister(WritePDBOptimizerState)
13404 read_multimodel_mmcif(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> IMP::atom::Hierarchies
13405 read_multimodel_mmcif(TextInput input, Model model, PDBSelector selector) -> IMP::atom::Hierarchies
13406 read_multimodel_mmcif(TextInput input, Model model) -> IMP::atom::Hierarchies
13408 return _IMP_atom.read_multimodel_mmcif(*args)
13412 read_mmcif(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> Hierarchy
13413 read_mmcif(TextInput input, Model model, PDBSelector selector) -> Hierarchy
13414 read_mmcif(TextInput input, Model model) -> Hierarchy
13416 return _IMP_atom.read_mmcif(*args)
13419 """get_kt(double T) -> double"""
13420 return _IMP_atom.get_kt(T)
13422 """Proxy of C++ IMP::atom::CAAngleRestraint class."""
13424 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13426 def __init__(self, m, p1, p2, p3, phi0, score):
13427 """__init__(IMP::atom::CAAngleRestraint self, Model m, _ParticleIndexAdaptor p1, _ParticleIndexAdaptor p2, _ParticleIndexAdaptor p3, IMP::Floats phi0, IMP::Floats score) -> CAAngleRestraint"""
13428 this = _IMP_atom.new_CAAngleRestraint(m, p1, p2, p3, phi0, score)
13430 self.this.append(this)
13431 except __builtin__.Exception:
13434 def do_get_inputs(self):
13435 """do_get_inputs(CAAngleRestraint self) -> IMP::ModelObjectsTemp"""
13436 return _IMP_atom.CAAngleRestraint_do_get_inputs(self)
13439 def get_version_info(self):
13440 """get_version_info(CAAngleRestraint self) -> VersionInfo"""
13441 return _IMP_atom.CAAngleRestraint_get_version_info(self)
13445 """__str__(CAAngleRestraint self) -> std::string"""
13446 return _IMP_atom.CAAngleRestraint___str__(self)
13449 def __repr__(self):
13450 """__repr__(CAAngleRestraint self) -> std::string"""
13451 return _IMP_atom.CAAngleRestraint___repr__(self)
13456 return _object_cast_to_CAAngleRestraint(o)
13458 CAAngleRestraint_swigregister = _IMP_atom.CAAngleRestraint_swigregister
13459 CAAngleRestraint_swigregister(CAAngleRestraint)
13462 """Proxy of C++ IMP::atom::CADihedralRestraint class."""
13464 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13466 def __init__(self, m, p1, p2, p3, p4, p5, phi0, phi1, score):
13467 """__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"""
13468 this = _IMP_atom.new_CADihedralRestraint(m, p1, p2, p3, p4, p5, phi0, phi1, score)
13470 self.this.append(this)
13471 except __builtin__.Exception:
13474 def do_get_inputs(self):
13475 """do_get_inputs(CADihedralRestraint self) -> IMP::ModelObjectsTemp"""
13476 return _IMP_atom.CADihedralRestraint_do_get_inputs(self)
13479 def get_version_info(self):
13480 """get_version_info(CADihedralRestraint self) -> VersionInfo"""
13481 return _IMP_atom.CADihedralRestraint_get_version_info(self)
13485 """__str__(CADihedralRestraint self) -> std::string"""
13486 return _IMP_atom.CADihedralRestraint___str__(self)
13489 def __repr__(self):
13490 """__repr__(CADihedralRestraint self) -> std::string"""
13491 return _IMP_atom.CADihedralRestraint___repr__(self)
13496 return _object_cast_to_CADihedralRestraint(o)
13498 CADihedralRestraint_swigregister = _IMP_atom.CADihedralRestraint_swigregister
13499 CADihedralRestraint_swigregister(CADihedralRestraint)
13502 """Proxy of C++ IMP::atom::StructureSource class."""
13504 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13506 def get_source_id(self):
13507 """get_source_id(StructureSource self) -> std::string"""
13508 return _IMP_atom.StructureSource_get_source_id(self)
13511 def get_source_chain_id(self):
13512 """get_source_chain_id(StructureSource self) -> std::string"""
13513 return _IMP_atom.StructureSource_get_source_chain_id(self)
13516 def set_source_id(self, source_id):
13517 """set_source_id(StructureSource self, std::string source_id)"""
13518 return _IMP_atom.StructureSource_set_source_id(self, source_id)
13521 def set_source_chain_id(self, source_chain_id):
13522 """set_source_chain_id(StructureSource self, std::string source_chain_id)"""
13523 return _IMP_atom.StructureSource_set_source_chain_id(self, source_chain_id)
13526 def __init__(self, *args):
13528 __init__(IMP::atom::StructureSource self) -> StructureSource
13529 __init__(IMP::atom::StructureSource self, Model m, ParticleIndex id) -> StructureSource
13530 __init__(IMP::atom::StructureSource self, _ParticleAdaptor d) -> StructureSource
13532 this = _IMP_atom.new_StructureSource(*args)
13534 self.this.append(this)
13535 except __builtin__.Exception:
13538 def get_is_setup(*args):
13540 get_is_setup(Model m, ParticleIndex pi) -> bool
13541 get_is_setup(_ParticleAdaptor p) -> bool
13543 return _IMP_atom.StructureSource_get_is_setup(*args)
13545 get_is_setup = staticmethod(get_is_setup)
13547 def show(self, *args):
13549 show(StructureSource self, _ostream out)
13550 show(StructureSource self)
13552 return _IMP_atom.StructureSource_show(self, *args)
13555 def setup_particle(*args):
13557 setup_particle(Model m, ParticleIndex pi, std::string source_id, std::string source_chain_id) -> StructureSource
13558 setup_particle(_ParticleAdaptor decorator, std::string source_id, std::string source_chain_id) -> StructureSource
13560 return _IMP_atom.StructureSource_setup_particle(*args)
13562 setup_particle = staticmethod(setup_particle)
13564 def add_attribute(self, *args):
13566 add_attribute(StructureSource self, FloatKey k, IMP::Float v, bool opt)
13567 add_attribute(StructureSource self, FloatKey a0, IMP::Float a1)
13568 add_attribute(StructureSource self, IntKey a0, IMP::Int a1)
13569 add_attribute(StructureSource self, StringKey a0, IMP::String a1)
13570 add_attribute(StructureSource self, ParticleIndexKey a0, Particle a1)
13571 add_attribute(StructureSource self, ObjectKey a0, Object a1)
13573 return _IMP_atom.StructureSource_add_attribute(self, *args)
13576 def get_value(self, *args):
13578 get_value(StructureSource self, FloatKey a0) -> IMP::Float
13579 get_value(StructureSource self, IntKey a0) -> IMP::Int
13580 get_value(StructureSource self, StringKey a0) -> IMP::String
13581 get_value(StructureSource self, ParticleIndexKey a0) -> Particle
13582 get_value(StructureSource self, ObjectKey a0) -> Object
13584 return _IMP_atom.StructureSource_get_value(self, *args)
13587 def set_value(self, *args):
13589 set_value(StructureSource self, FloatKey a0, IMP::Float a1)
13590 set_value(StructureSource self, IntKey a0, IMP::Int a1)
13591 set_value(StructureSource self, StringKey a0, IMP::String a1)
13592 set_value(StructureSource self, ParticleIndexKey a0, Particle a1)
13593 set_value(StructureSource self, ObjectKey a0, Object a1)
13595 return _IMP_atom.StructureSource_set_value(self, *args)
13598 def remove_attribute(self, *args):
13600 remove_attribute(StructureSource self, FloatKey a0)
13601 remove_attribute(StructureSource self, IntKey a0)
13602 remove_attribute(StructureSource self, StringKey a0)
13603 remove_attribute(StructureSource self, ParticleIndexKey a0)
13604 remove_attribute(StructureSource self, ObjectKey a0)
13606 return _IMP_atom.StructureSource_remove_attribute(self, *args)
13609 def has_attribute(self, *args):
13611 has_attribute(StructureSource self, FloatKey a0) -> bool
13612 has_attribute(StructureSource self, IntKey a0) -> bool
13613 has_attribute(StructureSource self, StringKey a0) -> bool
13614 has_attribute(StructureSource self, ParticleIndexKey a0) -> bool
13615 has_attribute(StructureSource self, ObjectKey a0) -> bool
13617 return _IMP_atom.StructureSource_has_attribute(self, *args)
13620 def get_derivative(self, a0):
13621 """get_derivative(StructureSource self, FloatKey a0) -> double"""
13622 return _IMP_atom.StructureSource_get_derivative(self, a0)
13625 def get_name(self):
13626 """get_name(StructureSource self) -> std::string"""
13627 return _IMP_atom.StructureSource_get_name(self)
13630 def clear_caches(self):
13631 """clear_caches(StructureSource self)"""
13632 return _IMP_atom.StructureSource_clear_caches(self)
13635 def set_name(self, a0):
13636 """set_name(StructureSource self, std::string a0)"""
13637 return _IMP_atom.StructureSource_set_name(self, a0)
13641 """set_check_level(StructureSource self, IMP::CheckLevel a0)"""
13642 return _IMP_atom.StructureSource_set_check_level(self, a0)
13645 def add_to_derivative(self, a0, a1, a2):
13646 """add_to_derivative(StructureSource self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
13647 return _IMP_atom.StructureSource_add_to_derivative(self, a0, a1, a2)
13650 def set_is_optimized(self, a0, a1):
13651 """set_is_optimized(StructureSource self, FloatKey a0, bool a1)"""
13652 return _IMP_atom.StructureSource_set_is_optimized(self, a0, a1)
13655 def get_is_optimized(self, a0):
13656 """get_is_optimized(StructureSource self, FloatKey a0) -> bool"""
13657 return _IMP_atom.StructureSource_get_is_optimized(self, a0)
13661 """get_check_level(StructureSource self) -> IMP::CheckLevel"""
13662 return _IMP_atom.StructureSource_get_check_level(self)
13665 def __eq__(self, *args):
13667 __eq__(StructureSource self, StructureSource o) -> bool
13668 __eq__(StructureSource self, Particle d) -> bool
13670 return _IMP_atom.StructureSource___eq__(self, *args)
13673 def __ne__(self, *args):
13675 __ne__(StructureSource self, StructureSource o) -> bool
13676 __ne__(StructureSource self, Particle d) -> bool
13678 return _IMP_atom.StructureSource___ne__(self, *args)
13681 def __le__(self, *args):
13683 __le__(StructureSource self, StructureSource o) -> bool
13684 __le__(StructureSource self, Particle d) -> bool
13686 return _IMP_atom.StructureSource___le__(self, *args)
13689 def __lt__(self, *args):
13691 __lt__(StructureSource self, StructureSource o) -> bool
13692 __lt__(StructureSource self, Particle d) -> bool
13694 return _IMP_atom.StructureSource___lt__(self, *args)
13697 def __ge__(self, *args):
13699 __ge__(StructureSource self, StructureSource o) -> bool
13700 __ge__(StructureSource self, Particle d) -> bool
13702 return _IMP_atom.StructureSource___ge__(self, *args)
13705 def __gt__(self, *args):
13707 __gt__(StructureSource self, StructureSource o) -> bool
13708 __gt__(StructureSource self, Particle d) -> bool
13710 return _IMP_atom.StructureSource___gt__(self, *args)
13713 def __hash__(self):
13714 """__hash__(StructureSource self) -> std::size_t"""
13715 return _IMP_atom.StructureSource___hash__(self)
13719 """__str__(StructureSource self) -> std::string"""
13720 return _IMP_atom.StructureSource___str__(self)
13723 def __repr__(self):
13724 """__repr__(StructureSource self) -> std::string"""
13725 return _IMP_atom.StructureSource___repr__(self)
13727 __swig_destroy__ = _IMP_atom.delete_StructureSource
13728 __del__ =
lambda self:
None
13729 StructureSource_swigregister = _IMP_atom.StructureSource_swigregister
13730 StructureSource_swigregister(StructureSource)
13732 def StructureSource_get_is_setup(*args):
13734 get_is_setup(Model m, ParticleIndex pi) -> bool
13735 StructureSource_get_is_setup(_ParticleAdaptor p) -> bool
13737 return _IMP_atom.StructureSource_get_is_setup(*args)
13739 def StructureSource_setup_particle(*args):
13741 setup_particle(Model m, ParticleIndex pi, std::string source_id, std::string source_chain_id) -> StructureSource
13742 StructureSource_setup_particle(_ParticleAdaptor decorator, std::string source_id, std::string source_chain_id) -> StructureSource
13744 return _IMP_atom.StructureSource_setup_particle(*args)
13747 def __lshift__(*args):
13749 __lshift__(_ostream out, Bonded n) -> _ostream
13750 __lshift__(_ostream out, Bond n) -> _ostream
13751 __lshift__(_ostream out, Hierarchy n) -> _ostream
13752 __lshift__(_ostream out, Angle n) -> _ostream
13753 __lshift__(_ostream out, Dihedral n) -> _ostream
13754 __lshift__(_ostream out, CenterOfMass n) -> _ostream
13755 __lshift__(_ostream out, Diffusion n) -> _ostream
13756 __lshift__(_ostream out, RigidBodyDiffusion n) -> _ostream
13757 __lshift__(_ostream out, TAMDParticle n) -> _ostream
13758 __lshift__(_ostream out, Chain n) -> _ostream
13759 __lshift__(_ostream out, Charged n) -> _ostream
13760 __lshift__(_ostream out, Domain n) -> _ostream
13761 __lshift__(_ostream out, LennardJones n) -> _ostream
13762 __lshift__(_ostream out, Fragment n) -> _ostream
13763 __lshift__(_ostream out, SecondaryStructureResidue n) -> _ostream
13764 __lshift__(_ostream out, Atom n) -> _ostream
13765 __lshift__(_ostream out, Residue n) -> _ostream
13766 __lshift__(_ostream out, Representation n) -> _ostream
13767 __lshift__(_ostream out, State n) -> _ostream
13768 __lshift__(_ostream out, Molecule n) -> _ostream
13769 __lshift__(_ostream out, Copy n) -> _ostream
13770 __lshift__(_ostream out, StructureSource n) -> _ostream
13772 return _IMP_atom.__lshift__(*args)
13774 """Proxy of C++ IMP::atom::HelixRestraint class."""
13776 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13778 def __init__(self, rs, ideal=True):
13780 __init__(IMP::atom::HelixRestraint self, IMP::atom::Residues rs, bool ideal=True) -> HelixRestraint
13781 __init__(IMP::atom::HelixRestraint self, IMP::atom::Residues rs) -> HelixRestraint
13783 this = _IMP_atom.new_HelixRestraint(rs, ideal)
13785 self.this.append(this)
13786 except __builtin__.Exception:
13789 def get_number_of_bonds(self):
13790 """get_number_of_bonds(HelixRestraint self) -> int"""
13791 return _IMP_atom.HelixRestraint_get_number_of_bonds(self)
13794 def get_number_of_dihedrals(self):
13795 """get_number_of_dihedrals(HelixRestraint self) -> int"""
13796 return _IMP_atom.HelixRestraint_get_number_of_dihedrals(self)
13799 def do_get_inputs(self):
13800 """do_get_inputs(HelixRestraint self) -> IMP::ModelObjectsTemp"""
13801 return _IMP_atom.HelixRestraint_do_get_inputs(self)
13804 def get_version_info(self):
13805 """get_version_info(HelixRestraint self) -> VersionInfo"""
13806 return _IMP_atom.HelixRestraint_get_version_info(self)
13810 """__str__(HelixRestraint self) -> std::string"""
13811 return _IMP_atom.HelixRestraint___str__(self)
13814 def __repr__(self):
13815 """__repr__(HelixRestraint self) -> std::string"""
13816 return _IMP_atom.HelixRestraint___repr__(self)
13821 return _object_cast_to_HelixRestraint(o)
13823 HelixRestraint_swigregister = _IMP_atom.HelixRestraint_swigregister
13824 HelixRestraint_swigregister(HelixRestraint)
13828 """get_transformation_aligning_first_to_second(Selection s1, Selection s2) -> Transformation3D"""
13829 return _IMP_atom.get_transformation_aligning_first_to_second(s1, s2)
13833 show_molecular_hierarchy(Hierarchy h, _ostream out) -> _ostream
13834 show_molecular_hierarchy(Hierarchy h) -> _ostream
13836 return _IMP_atom.show_molecular_hierarchy(*args)
13837 class CHARMMBond(object):
13838 """Proxy of C++ IMP::atom::CHARMMConnection<(2)> class."""
13840 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13841 __repr__ = _swig_repr
13843 def __init__(self, atoms):
13844 """__init__(IMP::atom::CHARMMConnection<(2)> self, IMP::Strings const & atoms) -> CHARMMBond"""
13845 this = _IMP_atom.new_CHARMMBond(atoms)
13847 self.this.append(this)
13848 except __builtin__.Exception:
13851 def get_endpoint(self, i):
13852 """get_endpoint(CHARMMBond self, unsigned int i) -> CHARMMBondEndpoint"""
13853 return _IMP_atom.CHARMMBond_get_endpoint(self, i)
13856 def get_contains_atom(self, name):
13857 """get_contains_atom(CHARMMBond self, std::string name) -> bool"""
13858 return _IMP_atom.CHARMMBond_get_contains_atom(self, name)
13861 def show(self, *args):
13863 show(CHARMMBond self, _ostream out)
13864 show(CHARMMBond self)
13866 return _IMP_atom.CHARMMBond_show(self, *args)
13868 __swig_destroy__ = _IMP_atom.delete_CHARMMBond
13869 __del__ =
lambda self:
None
13870 CHARMMBond_swigregister = _IMP_atom.CHARMMBond_swigregister
13871 CHARMMBond_swigregister(CHARMMBond)
13873 class CHARMMAngle(object):
13874 """Proxy of C++ IMP::atom::CHARMMConnection<(3)> class."""
13876 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13877 __repr__ = _swig_repr
13879 def __init__(self, atoms):
13880 """__init__(IMP::atom::CHARMMConnection<(3)> self, IMP::Strings const & atoms) -> CHARMMAngle"""
13881 this = _IMP_atom.new_CHARMMAngle(atoms)
13883 self.this.append(this)
13884 except __builtin__.Exception:
13887 def get_endpoint(self, i):
13888 """get_endpoint(CHARMMAngle self, unsigned int i) -> CHARMMBondEndpoint"""
13889 return _IMP_atom.CHARMMAngle_get_endpoint(self, i)
13892 def get_contains_atom(self, name):
13893 """get_contains_atom(CHARMMAngle self, std::string name) -> bool"""
13894 return _IMP_atom.CHARMMAngle_get_contains_atom(self, name)
13897 def show(self, *args):
13899 show(CHARMMAngle self, _ostream out)
13900 show(CHARMMAngle self)
13902 return _IMP_atom.CHARMMAngle_show(self, *args)
13904 __swig_destroy__ = _IMP_atom.delete_CHARMMAngle
13905 __del__ =
lambda self:
None
13906 CHARMMAngle_swigregister = _IMP_atom.CHARMMAngle_swigregister
13907 CHARMMAngle_swigregister(CHARMMAngle)
13910 def _get_native_overlap_cpp(m1, m2, threshold):
13911 """_get_native_overlap_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m2, double threshold) -> double"""
13912 return _IMP_atom._get_native_overlap_cpp(m1, m2, threshold)
13914 def _get_drmsd_cpp(m0, m1):
13915 """_get_drmsd_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m0, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1) -> double"""
13916 return _IMP_atom._get_drmsd_cpp(m0, m1)
13918 def _get_drmsd_Q_cpp(m0, m1, threshold):
13919 """_get_drmsd_Q_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m0, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, double threshold) -> double"""
13920 return _IMP_atom._get_drmsd_Q_cpp(m0, m1, threshold)
13922 def _get_drms_cpp(m1, m2):
13923 """_get_drms_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m2) -> double"""
13924 return _IMP_atom._get_drms_cpp(m1, m2)
13926 def _get_rigid_bodies_drms_cpp(m1, m2, ranges):
13927 """_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"""
13928 return _IMP_atom._get_rigid_bodies_drms_cpp(m1, m2, ranges)
13931 va= [IMP.algebra.get_vector(x)
for x
in a]
13932 vb= [IMP.algebra.get_vector(x)
for x
in b]
13933 return _get_native_overlap_cpp(va, vb, d)
13936 va= [IMP.algebra.get_vector(x)
for x
in a]
13937 vb= [IMP.algebra.get_vector(x)
for x
in b]
13938 return _get_drmsd_cpp(va, vb)
13941 va= [IMP.algebra.get_vector(x)
for x
in a]
13942 vb= [IMP.algebra.get_vector(x)
for x
in b]
13943 return _get_drms_cpp(va, vb)
13946 va= [IMP.algebra.get_vector(x)
for x
in a]
13947 vb= [IMP.algebra.get_vector(x)
for x
in b]
13948 return _get_drmsd_Q_cpp(va, vb, t)
13951 va= [IMP.algebra.get_vector(x)
for x
in a]
13952 vb= [IMP.algebra.get_vector(x)
for x
in b]
13954 return _get_rigid_bodies_drms_cpp(va, vb, ranges)
13959 """get_module_version() -> std::string const"""
13960 return _IMP_atom.get_module_version()
13963 """get_example_path(std::string fname) -> std::string"""
13964 return _IMP_atom.get_example_path(fname)
13967 """get_data_path(std::string fname) -> std::string"""
13968 return _IMP_atom.get_data_path(fname)
13970 from .
import _version_check
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.
A shared container for Pairs.
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.
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.
Vector< VectorD< D > > get_vertices(const BoundingBoxD< D > &bb)
Return a list of the 2^D bounding points for the bounding box.
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)
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.
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.
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.
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)
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.
double get_radius_of_gyration(const Vector3Ds &ps)
Return the radius of gyration of a set of points.
A decorator for a particle with x,y,z coordinates.
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)
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.
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.
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)
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.
double get_diffusion_length(double D, double t)
std::string get_module_version()
Return the version of this module, as a string.
A restraint is a term in an IMP ScoringFunction.
A decorator for a particle with x,y,z coordinates and a radius.