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_GPERFTOOLS = _IMP_atom.IMP_KERNEL_HAS_GPERFTOOLS
239 IMP_KERNEL_HAS_TCMALLOC_HEAPCHECKER = _IMP_atom.IMP_KERNEL_HAS_TCMALLOC_HEAPCHECKER
240 IMP_KERNEL_HAS_TCMALLOC_HEAPPROFILER = _IMP_atom.IMP_KERNEL_HAS_TCMALLOC_HEAPPROFILER
241 IMPKERNEL_SHOW_WARNINGS = _IMP_atom.IMPKERNEL_SHOW_WARNINGS
244 class _DirectorObjects(object):
245 """@internal Simple class to keep references to director objects
246 to prevent premature deletion."""
249 def register(self, obj):
250 """Take a reference to a director object; will only work for
251 refcounted C++ classes"""
252 if hasattr(obj,
'get_ref_count'):
253 self._objects.append(obj)
255 """Only drop our reference and allow cleanup by Python if no other
256 Python references exist (we hold 3 references: one in self._objects,
257 one in x, and one in the argument list for getrefcount) *and* no
258 other C++ references exist (the Python object always holds one)"""
259 objs = [x
for x
in self._objects
if sys.getrefcount(x) > 3 \
260 or x.get_ref_count() > 1]
264 def get_object_count(self):
265 """Get number of director objects (useful for testing only)"""
266 return len(self._objects)
267 _director_objects = _DirectorObjects()
269 class _ostream(object):
270 """Proxy of C++ std::ostream class."""
272 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
274 def __init__(self, *args, **kwargs):
275 raise AttributeError(
"No constructor defined")
276 __repr__ = _swig_repr
278 def write(self, osa_buf):
279 """write(_ostream self, char const * osa_buf)"""
280 return _IMP_atom._ostream_write(self, osa_buf)
282 _ostream_swigregister = _IMP_atom._ostream_swigregister
283 _ostream_swigregister(_ostream)
285 IMP_COMPILER_HAS_OVERRIDE = _IMP_atom.IMP_COMPILER_HAS_OVERRIDE
286 IMP_COMPILER_HAS_FINAL = _IMP_atom.IMP_COMPILER_HAS_FINAL
287 IMP_HAS_NOEXCEPT = _IMP_atom.IMP_HAS_NOEXCEPT
288 IMP_C_OPEN_BINARY = _IMP_atom.IMP_C_OPEN_BINARY
290 IMP_CGAL_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CGAL_HAS_BOOST_FILESYSTEM
291 IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS
292 IMP_CGAL_HAS_BOOST_RANDOM = _IMP_atom.IMP_CGAL_HAS_BOOST_RANDOM
293 IMP_CGAL_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CGAL_HAS_BOOST_SYSTEM
294 IMPCGAL_SHOW_WARNINGS = _IMP_atom.IMPCGAL_SHOW_WARNINGS
296 IMP_ALGEBRA_HAS_IMP_CGAL = _IMP_atom.IMP_ALGEBRA_HAS_IMP_CGAL
297 IMP_ALGEBRA_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_FILESYSTEM
298 IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS
299 IMP_ALGEBRA_HAS_BOOST_RANDOM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_RANDOM
300 IMP_ALGEBRA_HAS_BOOST_SYSTEM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_SYSTEM
301 IMP_ALGEBRA_HAS_CGAL = _IMP_atom.IMP_ALGEBRA_HAS_CGAL
302 IMP_ALGEBRA_HAS_ANN = _IMP_atom.IMP_ALGEBRA_HAS_ANN
303 IMPALGEBRA_SHOW_WARNINGS = _IMP_atom.IMPALGEBRA_SHOW_WARNINGS
305 IMP_DISPLAY_HAS_IMP_CGAL = _IMP_atom.IMP_DISPLAY_HAS_IMP_CGAL
306 IMP_DISPLAY_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_FILESYSTEM
307 IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS
308 IMP_DISPLAY_HAS_BOOST_RANDOM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_RANDOM
309 IMP_DISPLAY_HAS_BOOST_SYSTEM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_SYSTEM
310 IMP_DISPLAY_HAS_CGAL = _IMP_atom.IMP_DISPLAY_HAS_CGAL
311 IMPDISPLAY_SHOW_WARNINGS = _IMP_atom.IMPDISPLAY_SHOW_WARNINGS
313 IMP_SCORE_FUNCTOR_HAS_IMP_CGAL = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_IMP_CGAL
314 IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM
315 IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS
316 IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM
317 IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM
318 IMP_SCORE_FUNCTOR_HAS_CGAL = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_CGAL
319 IMP_SCORE_FUNCTOR_HAS_HDF5 = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_HDF5
320 IMPSCOREFUNCTOR_SHOW_WARNINGS = _IMP_atom.IMPSCOREFUNCTOR_SHOW_WARNINGS
322 IMP_CORE_HAS_IMP_CGAL = _IMP_atom.IMP_CORE_HAS_IMP_CGAL
323 IMP_CORE_HAS_IMP_KERNEL = _IMP_atom.IMP_CORE_HAS_IMP_KERNEL
324 IMP_CORE_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CORE_HAS_BOOST_FILESYSTEM
325 IMP_CORE_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CORE_HAS_BOOST_PROGRAMOPTIONS
326 IMP_CORE_HAS_BOOST_RANDOM = _IMP_atom.IMP_CORE_HAS_BOOST_RANDOM
327 IMP_CORE_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CORE_HAS_BOOST_SYSTEM
328 IMP_CORE_HAS_CGAL = _IMP_atom.IMP_CORE_HAS_CGAL
329 IMP_CORE_HAS_HDF5 = _IMP_atom.IMP_CORE_HAS_HDF5
330 IMPCORE_SHOW_WARNINGS = _IMP_atom.IMPCORE_SHOW_WARNINGS
332 IMP_CONTAINER_HAS_IMP_ALGEBRA = _IMP_atom.IMP_CONTAINER_HAS_IMP_ALGEBRA
333 IMP_CONTAINER_HAS_IMP_CGAL = _IMP_atom.IMP_CONTAINER_HAS_IMP_CGAL
334 IMP_CONTAINER_HAS_IMP_DISPLAY = _IMP_atom.IMP_CONTAINER_HAS_IMP_DISPLAY
335 IMP_CONTAINER_HAS_IMP_KERNEL = _IMP_atom.IMP_CONTAINER_HAS_IMP_KERNEL
336 IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR = _IMP_atom.IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR
337 IMP_CONTAINER_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_FILESYSTEM
338 IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS
339 IMP_CONTAINER_HAS_BOOST_RANDOM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_RANDOM
340 IMP_CONTAINER_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_SYSTEM
341 IMP_CONTAINER_HAS_CGAL = _IMP_atom.IMP_CONTAINER_HAS_CGAL
342 IMP_CONTAINER_HAS_HDF5 = _IMP_atom.IMP_CONTAINER_HAS_HDF5
343 IMP_CONTAINER_HAS_PYTHON_IHM = _IMP_atom.IMP_CONTAINER_HAS_PYTHON_IHM
344 IMP_CONTAINER_HAS_GOOGLE_DENSE_HASH_MAP = _IMP_atom.IMP_CONTAINER_HAS_GOOGLE_DENSE_HASH_MAP
345 IMP_CONTAINER_HAS_ROBIN_MAP = _IMP_atom.IMP_CONTAINER_HAS_ROBIN_MAP
346 IMPCONTAINER_SHOW_WARNINGS = _IMP_atom.IMPCONTAINER_SHOW_WARNINGS
348 IMP_ATOM_HAS_IMP_CGAL = _IMP_atom.IMP_ATOM_HAS_IMP_CGAL
349 IMP_ATOM_HAS_IMP_KERNEL = _IMP_atom.IMP_ATOM_HAS_IMP_KERNEL
350 IMP_ATOM_HAS_IMP_SCORE_FUNCTOR = _IMP_atom.IMP_ATOM_HAS_IMP_SCORE_FUNCTOR
351 IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS
352 IMP_ATOM_HAS_BOOST_RANDOM = _IMP_atom.IMP_ATOM_HAS_BOOST_RANDOM
353 IMP_ATOM_HAS_BOOST_REGEX = _IMP_atom.IMP_ATOM_HAS_BOOST_REGEX
354 IMP_ATOM_HAS_BOOST_SYSTEM = _IMP_atom.IMP_ATOM_HAS_BOOST_SYSTEM
355 IMP_ATOM_HAS_CGAL = _IMP_atom.IMP_ATOM_HAS_CGAL
356 IMP_ATOM_HAS_HDF5 = _IMP_atom.IMP_ATOM_HAS_HDF5
357 IMP_ATOM_HAS_PYTHON_IHM = _IMP_atom.IMP_ATOM_HAS_PYTHON_IHM
358 IMPATOM_SHOW_WARNINGS = _IMP_atom.IMPATOM_SHOW_WARNINGS
359 IMP_ATOM_TYPE_INDEX = _IMP_atom.IMP_ATOM_TYPE_INDEX
360 IMP_RESIDUE_TYPE_INDEX = _IMP_atom.IMP_RESIDUE_TYPE_INDEX
361 IMP_HIERARCHY_TYPE_INDEX = _IMP_atom.IMP_HIERARCHY_TYPE_INDEX
362 IMP_CHAIN_TYPE_INDEX = _IMP_atom.IMP_CHAIN_TYPE_INDEX
364 """Proxy of C++ IMP::internal::BoostDigraph<(IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex)> class."""
366 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
367 __repr__ = _swig_repr
370 """__init__(IMP::internal::BoostDigraph<(IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex)> self) -> HierarchyTree"""
371 this = _IMP_atom.new_HierarchyTree()
373 self.this.append(this)
374 except __builtin__.Exception:
378 """get_graph(HierarchyTree self) -> IMP::atom::HierarchyTree const &"""
379 return _IMP_atom.HierarchyTree_get_graph(self)
383 """get_vertices(HierarchyTree self) -> IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptors"""
384 return _IMP_atom.HierarchyTree_get_vertices(self)
387 def get_vertex_name(self, i):
388 """get_vertex_name(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor i) -> Hierarchy"""
389 return _IMP_atom.HierarchyTree_get_vertex_name(self, i)
392 def get_in_neighbors(self, v):
393 """get_in_neighbors(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v) -> IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptors"""
394 return _IMP_atom.HierarchyTree_get_in_neighbors(self, v)
397 def get_out_neighbors(self, v):
398 """get_out_neighbors(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v) -> IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptors"""
399 return _IMP_atom.HierarchyTree_get_out_neighbors(self, v)
404 show_graphviz(HierarchyTree self, _ostream out)
405 show_graphviz(HierarchyTree self)
407 return _IMP_atom.HierarchyTree_show_graphviz(self, *args)
410 def get_graphviz_string(self):
411 """get_graphviz_string(HierarchyTree self) -> std::string"""
412 return _IMP_atom.HierarchyTree_get_graphviz_string(self)
415 def add_edge(self, v0, v1):
416 """add_edge(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v0, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v1)"""
417 return _IMP_atom.HierarchyTree_add_edge(self, v0, v1)
420 def add_vertex(self, l):
421 """add_vertex(HierarchyTree self, Hierarchy l) -> IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor"""
422 return _IMP_atom.HierarchyTree_add_vertex(self, l)
425 def remove_vertex(self, l):
426 """remove_vertex(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor l)"""
427 return _IMP_atom.HierarchyTree_remove_vertex(self, l)
429 __swig_destroy__ = _IMP_atom.delete_HierarchyTree
430 __del__ =
lambda self:
None
431 HierarchyTree_swigregister = _IMP_atom.HierarchyTree_swigregister
432 HierarchyTree_swigregister(HierarchyTree)
435 _value_types.append(
"HierarchyTree")
438 _object_types.append(
"PDBSelector")
441 def _object_cast_to_PDBSelector(o):
442 """_object_cast_to_PDBSelector(Object o) -> PDBSelector"""
443 return _IMP_atom._object_cast_to_PDBSelector(o)
446 return [Angle(x)
for x
in l]
447 _plural_types.append(
"Angles")
450 _value_types.append(
"Angle")
454 return [Atom(x)
for x
in l]
455 _plural_types.append(
"Atoms")
458 _value_types.append(
"Atom")
462 return [Bond(x)
for x
in l]
463 _plural_types.append(
"Bonds")
466 _value_types.append(
"Bond")
470 return [Bonded(x)
for x
in l]
471 _plural_types.append(
"Bondeds")
474 _value_types.append(
"Bonded")
477 def CHARMMAtomList(l=[]):
478 return [CHARMMAtom(x)
for x
in l]
479 _plural_types.append(
"CHARMMAtomList")
482 _value_types.append(
"CHARMMAtom")
486 return [Chain(x)
for x
in l]
487 _plural_types.append(
"Chains")
490 _value_types.append(
"Chain")
493 def CenterOfMasses(l=[]):
494 return [CenterOfMass(x)
for x
in l]
495 _plural_types.append(
"CenterOfMasses")
498 _value_types.append(
"CenterOfMass")
502 return [Charged(x)
for x
in l]
503 _plural_types.append(
"Chargeds")
506 _value_types.append(
"Charged")
509 def Diffusions(l=[]):
510 return [Diffusion(x)
for x
in l]
511 _plural_types.append(
"Diffusions")
514 _value_types.append(
"Diffusion")
517 def RigidBodyDiffusions(l=[]):
518 return [RigidBodyDiffusion(x)
for x
in l]
519 _plural_types.append(
"RigidBodyDiffusions")
522 _value_types.append(
"RigidBodyDiffusion")
525 def TAMDParticles(l=[]):
526 return [TAMDParticle(x)
for x
in l]
527 _plural_types.append(
"TAMDParticles")
530 _value_types.append(
"TAMDParticle")
533 def TAMDCentroids(l=[]):
534 return [TAMDCentroid(x)
for x
in l]
535 _plural_types.append(
"TAMDCentroids")
538 _value_types.append(
"TAMDCentroid")
542 return [Dihedral(x)
for x
in l]
543 _plural_types.append(
"Dihedrals")
546 _value_types.append(
"Dihedral")
550 return [Domain(x)
for x
in l]
551 _plural_types.append(
"Domains")
554 _value_types.append(
"Domain")
558 return [Fragment(x)
for x
in l]
559 _plural_types.append(
"Fragments")
562 _value_types.append(
"Fragment")
565 def Hierarchies(l=[]):
566 return [Hierarchy(x)
for x
in l]
567 _plural_types.append(
"Hierarchies")
570 _value_types.append(
"Hierarchy")
573 def LennardJonesList(l=[]):
574 return [LennardJones(x)
for x
in l]
575 _plural_types.append(
"LennardJonesList")
578 _value_types.append(
"LennardJones")
582 return [Mass(x)
for x
in l]
583 _plural_types.append(
"Masses")
586 _value_types.append(
"Mass")
589 def LinearVelocities(l=[]):
590 return [LinearVelocity(x)
for x
in l]
591 _plural_types.append(
"LinearVelocities")
594 _value_types.append(
"LinearVelocity")
597 def AngularVelocities(l=[]):
598 return [AngularVelocity(x)
for x
in l]
599 _plural_types.append(
"AngularVelocities")
602 _value_types.append(
"AngularVelocity")
606 return [Molecule(x)
for x
in l]
607 _plural_types.append(
"Molecules")
610 _value_types.append(
"Molecule")
614 return [Residue(x)
for x
in l]
615 _plural_types.append(
"Residues")
618 _value_types.append(
"Residue")
621 def Representations(l=[]):
622 return [Representation(x)
for x
in l]
623 _plural_types.append(
"Representations")
626 _value_types.append(
"Representation")
630 return [State(x)
for x
in l]
631 _plural_types.append(
"States")
634 _value_types.append(
"State")
638 return [Copy(x)
for x
in l]
639 _plural_types.append(
"Copies")
642 _value_types.append(
"Copy")
645 def SecondaryStructureResidues(l=[]):
646 return [SecondaryStructureResidue(x)
for x
in l]
647 _plural_types.append(
"SecondaryStructureResidues")
650 _value_types.append(
"SecondaryStructureResidue")
653 def StructureSources(l=[]):
654 return [StructureSource(x)
for x
in l]
655 _plural_types.append(
"StructureSources")
658 _value_types.append(
"StructureSource")
661 _object_types.append(
"Simulator")
664 def _object_cast_to_Simulator(o):
665 """_object_cast_to_Simulator(Object o) -> Simulator"""
666 return _IMP_atom._object_cast_to_Simulator(o)
668 _object_types.append(
"ATOMPDBSelector")
671 def _object_cast_to_ATOMPDBSelector(o):
672 """_object_cast_to_ATOMPDBSelector(Object o) -> ATOMPDBSelector"""
673 return _IMP_atom._object_cast_to_ATOMPDBSelector(o)
675 _object_types.append(
"AllMol2Selector")
678 def _object_cast_to_AllMol2Selector(o):
679 """_object_cast_to_AllMol2Selector(Object o) -> AllMol2Selector"""
680 return _IMP_atom._object_cast_to_AllMol2Selector(o)
682 _object_types.append(
"AllPDBSelector")
685 def _object_cast_to_AllPDBSelector(o):
686 """_object_cast_to_AllPDBSelector(Object o) -> AllPDBSelector"""
687 return _IMP_atom._object_cast_to_AllPDBSelector(o)
689 _object_types.append(
"AndPDBSelector")
692 def _object_cast_to_AndPDBSelector(o):
693 """_object_cast_to_AndPDBSelector(Object o) -> AndPDBSelector"""
694 return _IMP_atom._object_cast_to_AndPDBSelector(o)
696 _object_types.append(
"XorPDBSelector")
699 def _object_cast_to_XorPDBSelector(o):
700 """_object_cast_to_XorPDBSelector(Object o) -> XorPDBSelector"""
701 return _IMP_atom._object_cast_to_XorPDBSelector(o)
703 _object_types.append(
"ResidueTypePDBSelector")
706 def _object_cast_to_ResidueTypePDBSelector(o):
707 """_object_cast_to_ResidueTypePDBSelector(Object o) -> ResidueTypePDBSelector"""
708 return _IMP_atom._object_cast_to_ResidueTypePDBSelector(o)
710 _object_types.append(
"AtomTypePDBSelector")
713 def _object_cast_to_AtomTypePDBSelector(o):
714 """_object_cast_to_AtomTypePDBSelector(Object o) -> AtomTypePDBSelector"""
715 return _IMP_atom._object_cast_to_AtomTypePDBSelector(o)
717 _object_types.append(
"AngleSingletonScore")
720 def _object_cast_to_AngleSingletonScore(o):
721 """_object_cast_to_AngleSingletonScore(Object o) -> AngleSingletonScore"""
722 return _IMP_atom._object_cast_to_AngleSingletonScore(o)
724 _object_types.append(
"BondEndpointsRefiner")
727 def _object_cast_to_BondEndpointsRefiner(o):
728 """_object_cast_to_BondEndpointsRefiner(Object o) -> BondEndpointsRefiner"""
729 return _IMP_atom._object_cast_to_BondEndpointsRefiner(o)
731 _object_types.append(
"BondPairContainer")
734 def _object_cast_to_BondPairContainer(o):
735 """_object_cast_to_BondPairContainer(Object o) -> BondPairContainer"""
736 return _IMP_atom._object_cast_to_BondPairContainer(o)
738 _object_types.append(
"BondSingletonScore")
741 def _object_cast_to_BondSingletonScore(o):
742 """_object_cast_to_BondSingletonScore(Object o) -> BondSingletonScore"""
743 return _IMP_atom._object_cast_to_BondSingletonScore(o)
745 _object_types.append(
"BondedPairFilter")
748 def _object_cast_to_BondedPairFilter(o):
749 """_object_cast_to_BondedPairFilter(Object o) -> BondedPairFilter"""
750 return _IMP_atom._object_cast_to_BondedPairFilter(o)
752 _object_types.append(
"BrownianDynamics")
755 def _object_cast_to_BrownianDynamics(o):
756 """_object_cast_to_BrownianDynamics(Object o) -> BrownianDynamics"""
757 return _IMP_atom._object_cast_to_BrownianDynamics(o)
759 _object_types.append(
"BrownianDynamicsTAMD")
762 def _object_cast_to_BrownianDynamicsTAMD(o):
763 """_object_cast_to_BrownianDynamicsTAMD(Object o) -> BrownianDynamicsTAMD"""
764 return _IMP_atom._object_cast_to_BrownianDynamicsTAMD(o)
766 _object_types.append(
"CAlphaPDBSelector")
769 def _object_cast_to_CAlphaPDBSelector(o):
770 """_object_cast_to_CAlphaPDBSelector(Object o) -> CAlphaPDBSelector"""
771 return _IMP_atom._object_cast_to_CAlphaPDBSelector(o)
773 _object_types.append(
"CBetaPDBSelector")
776 def _object_cast_to_CBetaPDBSelector(o):
777 """_object_cast_to_CBetaPDBSelector(Object o) -> CBetaPDBSelector"""
778 return _IMP_atom._object_cast_to_CBetaPDBSelector(o)
780 _object_types.append(
"BackbonePDBSelector")
783 def _object_cast_to_BackbonePDBSelector(o):
784 """_object_cast_to_BackbonePDBSelector(Object o) -> BackbonePDBSelector"""
785 return _IMP_atom._object_cast_to_BackbonePDBSelector(o)
787 _object_types.append(
"CHARMMParameters")
790 def _object_cast_to_CHARMMParameters(o):
791 """_object_cast_to_CHARMMParameters(Object o) -> CHARMMParameters"""
792 return _IMP_atom._object_cast_to_CHARMMParameters(o)
794 _object_types.append(
"CHARMMResidueTopology")
797 def _object_cast_to_CHARMMResidueTopology(o):
798 """_object_cast_to_CHARMMResidueTopology(Object o) -> CHARMMResidueTopology"""
799 return _IMP_atom._object_cast_to_CHARMMResidueTopology(o)
801 _object_types.append(
"CHARMMSegmentTopology")
804 def _object_cast_to_CHARMMSegmentTopology(o):
805 """_object_cast_to_CHARMMSegmentTopology(Object o) -> CHARMMSegmentTopology"""
806 return _IMP_atom._object_cast_to_CHARMMSegmentTopology(o)
808 _object_types.append(
"CHARMMStereochemistryRestraint")
811 def _object_cast_to_CHARMMStereochemistryRestraint(o):
812 """_object_cast_to_CHARMMStereochemistryRestraint(Object o) -> CHARMMStereochemistryRestraint"""
813 return _IMP_atom._object_cast_to_CHARMMStereochemistryRestraint(o)
815 _object_types.append(
"CHARMMTopology")
818 def _object_cast_to_CHARMMTopology(o):
819 """_object_cast_to_CHARMMTopology(Object o) -> CHARMMTopology"""
820 return _IMP_atom._object_cast_to_CHARMMTopology(o)
822 _object_types.append(
"CPDBSelector")
825 def _object_cast_to_CPDBSelector(o):
826 """_object_cast_to_CPDBSelector(Object o) -> CPDBSelector"""
827 return _IMP_atom._object_cast_to_CPDBSelector(o)
829 _object_types.append(
"ChainPDBSelector")
832 def _object_cast_to_ChainPDBSelector(o):
833 """_object_cast_to_ChainPDBSelector(Object o) -> ChainPDBSelector"""
834 return _IMP_atom._object_cast_to_ChainPDBSelector(o)
836 _object_types.append(
"CoulombPairScore")
839 def _object_cast_to_CoulombPairScore(o):
840 """_object_cast_to_CoulombPairScore(Object o) -> CoulombPairScore"""
841 return _IMP_atom._object_cast_to_CoulombPairScore(o)
843 _object_types.append(
"CoverBond")
846 def _object_cast_to_CoverBond(o):
847 """_object_cast_to_CoverBond(Object o) -> CoverBond"""
848 return _IMP_atom._object_cast_to_CoverBond(o)
850 _object_types.append(
"DihedralSingletonScore")
853 def _object_cast_to_DihedralSingletonScore(o):
854 """_object_cast_to_DihedralSingletonScore(Object o) -> DihedralSingletonScore"""
855 return _IMP_atom._object_cast_to_DihedralSingletonScore(o)
857 _object_types.append(
"DopePairScore")
860 def _object_cast_to_DopePairScore(o):
861 """_object_cast_to_DopePairScore(Object o) -> DopePairScore"""
862 return _IMP_atom._object_cast_to_DopePairScore(o)
864 _object_types.append(
"OrientedSoapPairScore")
867 def _object_cast_to_OrientedSoapPairScore(o):
868 """_object_cast_to_OrientedSoapPairScore(Object o) -> OrientedSoapPairScore"""
869 return _IMP_atom._object_cast_to_OrientedSoapPairScore(o)
871 _object_types.append(
"EzRestraint")
874 def _object_cast_to_EzRestraint(o):
875 """_object_cast_to_EzRestraint(Object o) -> EzRestraint"""
876 return _IMP_atom._object_cast_to_EzRestraint(o)
878 _object_types.append(
"ForceFieldParameters")
881 def _object_cast_to_ForceFieldParameters(o):
882 """_object_cast_to_ForceFieldParameters(Object o) -> ForceFieldParameters"""
883 return _IMP_atom._object_cast_to_ForceFieldParameters(o)
885 _object_types.append(
"ForceSwitch")
888 def _object_cast_to_ForceSwitch(o):
889 """_object_cast_to_ForceSwitch(Object o) -> ForceSwitch"""
890 return _IMP_atom._object_cast_to_ForceSwitch(o)
892 _object_types.append(
"HydrogenPDBSelector")
895 def _object_cast_to_HydrogenPDBSelector(o):
896 """_object_cast_to_HydrogenPDBSelector(Object o) -> HydrogenPDBSelector"""
897 return _IMP_atom._object_cast_to_HydrogenPDBSelector(o)
899 _object_types.append(
"ImproperSingletonScore")
902 def _object_cast_to_ImproperSingletonScore(o):
903 """_object_cast_to_ImproperSingletonScore(Object o) -> ImproperSingletonScore"""
904 return _IMP_atom._object_cast_to_ImproperSingletonScore(o)
906 _object_types.append(
"LennardJonesPairScore")
909 def _object_cast_to_LennardJonesPairScore(o):
910 """_object_cast_to_LennardJonesPairScore(Object o) -> LennardJonesPairScore"""
911 return _IMP_atom._object_cast_to_LennardJonesPairScore(o)
913 _object_types.append(
"Mol2Selector")
916 def _object_cast_to_Mol2Selector(o):
917 """_object_cast_to_Mol2Selector(Object o) -> Mol2Selector"""
918 return _IMP_atom._object_cast_to_Mol2Selector(o)
920 _object_types.append(
"MolecularDynamics")
923 def _object_cast_to_MolecularDynamics(o):
924 """_object_cast_to_MolecularDynamics(Object o) -> MolecularDynamics"""
925 return _IMP_atom._object_cast_to_MolecularDynamics(o)
927 _object_types.append(
"NPDBSelector")
930 def _object_cast_to_NPDBSelector(o):
931 """_object_cast_to_NPDBSelector(Object o) -> NPDBSelector"""
932 return _IMP_atom._object_cast_to_NPDBSelector(o)
934 _object_types.append(
"NonAlternativePDBSelector")
937 def _object_cast_to_NonAlternativePDBSelector(o):
938 """_object_cast_to_NonAlternativePDBSelector(Object o) -> NonAlternativePDBSelector"""
939 return _IMP_atom._object_cast_to_NonAlternativePDBSelector(o)
941 _object_types.append(
"NonHydrogenMol2Selector")
944 def _object_cast_to_NonHydrogenMol2Selector(o):
945 """_object_cast_to_NonHydrogenMol2Selector(Object o) -> NonHydrogenMol2Selector"""
946 return _IMP_atom._object_cast_to_NonHydrogenMol2Selector(o)
948 _object_types.append(
"NonHydrogenPDBSelector")
951 def _object_cast_to_NonHydrogenPDBSelector(o):
952 """_object_cast_to_NonHydrogenPDBSelector(Object o) -> NonHydrogenPDBSelector"""
953 return _IMP_atom._object_cast_to_NonHydrogenPDBSelector(o)
955 _object_types.append(
"NonWaterNonHydrogenPDBSelector")
958 def _object_cast_to_NonWaterNonHydrogenPDBSelector(o):
959 """_object_cast_to_NonWaterNonHydrogenPDBSelector(Object o) -> NonWaterNonHydrogenPDBSelector"""
960 return _IMP_atom._object_cast_to_NonWaterNonHydrogenPDBSelector(o)
962 _object_types.append(
"NonWaterPDBSelector")
965 def _object_cast_to_NonWaterPDBSelector(o):
966 """_object_cast_to_NonWaterPDBSelector(Object o) -> NonWaterPDBSelector"""
967 return _IMP_atom._object_cast_to_NonWaterPDBSelector(o)
969 _object_types.append(
"NotPDBSelector")
972 def _object_cast_to_NotPDBSelector(o):
973 """_object_cast_to_NotPDBSelector(Object o) -> NotPDBSelector"""
974 return _IMP_atom._object_cast_to_NotPDBSelector(o)
976 _object_types.append(
"OrPDBSelector")
979 def _object_cast_to_OrPDBSelector(o):
980 """_object_cast_to_OrPDBSelector(Object o) -> OrPDBSelector"""
981 return _IMP_atom._object_cast_to_OrPDBSelector(o)
983 _object_types.append(
"PPDBSelector")
986 def _object_cast_to_PPDBSelector(o):
987 """_object_cast_to_PPDBSelector(Object o) -> PPDBSelector"""
988 return _IMP_atom._object_cast_to_PPDBSelector(o)
990 _object_types.append(
"ProteinLigandAtomPairScore")
993 def _object_cast_to_ProteinLigandAtomPairScore(o):
994 """_object_cast_to_ProteinLigandAtomPairScore(Object o) -> ProteinLigandAtomPairScore"""
995 return _IMP_atom._object_cast_to_ProteinLigandAtomPairScore(o)
997 _object_types.append(
"ProteinLigandRestraint")
1000 def _object_cast_to_ProteinLigandRestraint(o):
1001 """_object_cast_to_ProteinLigandRestraint(Object o) -> ProteinLigandRestraint"""
1002 return _IMP_atom._object_cast_to_ProteinLigandRestraint(o)
1004 _object_types.append(
"SameResiduePairFilter")
1007 def _object_cast_to_SameResiduePairFilter(o):
1008 """_object_cast_to_SameResiduePairFilter(Object o) -> SameResiduePairFilter"""
1009 return _IMP_atom._object_cast_to_SameResiduePairFilter(o)
1011 _object_types.append(
"SoapPairFilter")
1014 def _object_cast_to_SoapPairFilter(o):
1015 """_object_cast_to_SoapPairFilter(Object o) -> SoapPairFilter"""
1016 return _IMP_atom._object_cast_to_SoapPairFilter(o)
1018 _object_types.append(
"SmoothingFunction")
1021 def _object_cast_to_SmoothingFunction(o):
1022 """_object_cast_to_SmoothingFunction(Object o) -> SmoothingFunction"""
1023 return _IMP_atom._object_cast_to_SmoothingFunction(o)
1025 _object_types.append(
"StereochemistryPairFilter")
1028 def _object_cast_to_StereochemistryPairFilter(o):
1029 """_object_cast_to_StereochemistryPairFilter(Object o) -> StereochemistryPairFilter"""
1030 return _IMP_atom._object_cast_to_StereochemistryPairFilter(o)
1032 _object_types.append(
"VelocityScalingOptimizerState")
1035 def _object_cast_to_VelocityScalingOptimizerState(o):
1036 """_object_cast_to_VelocityScalingOptimizerState(Object o) -> VelocityScalingOptimizerState"""
1037 return _IMP_atom._object_cast_to_VelocityScalingOptimizerState(o)
1039 _object_types.append(
"WaterPDBSelector")
1042 def _object_cast_to_WaterPDBSelector(o):
1043 """_object_cast_to_WaterPDBSelector(Object o) -> WaterPDBSelector"""
1044 return _IMP_atom._object_cast_to_WaterPDBSelector(o)
1046 _object_types.append(
"WritePDBOptimizerState")
1049 def _object_cast_to_WritePDBOptimizerState(o):
1050 """_object_cast_to_WritePDBOptimizerState(Object o) -> WritePDBOptimizerState"""
1051 return _IMP_atom._object_cast_to_WritePDBOptimizerState(o)
1054 _plural_types.append(
"AtomTypes")
1055 _value_types.append(
"AtomType")
1058 CHARMMAtomTopologies=list
1059 _plural_types.append(
"CHARMMAtomTopologies")
1060 _value_types.append(
"CHARMMAtomTopology")
1063 CHARMMBondEndpoints=list
1064 _plural_types.append(
"CHARMMBondEndpoints")
1065 _value_types.append(
"CHARMMBondEndpoint")
1068 CHARMMBondParametersList=list
1069 _plural_types.append(
"CHARMMBondParametersList")
1070 _value_types.append(
"CHARMMBondParameters")
1073 CHARMMDihedralParametersList=list
1074 _plural_types.append(
"CHARMMDihedralParametersList")
1075 _value_types.append(
"CHARMMDihedralParameters")
1078 _object_types.append(
"CHARMMIdealResidueTopology")
1081 def _object_cast_to_CHARMMIdealResidueTopology(o):
1082 """_object_cast_to_CHARMMIdealResidueTopology(Object o) -> CHARMMIdealResidueTopology"""
1083 return _IMP_atom._object_cast_to_CHARMMIdealResidueTopology(o)
1085 CHARMMInternalCoordinates=list
1086 _plural_types.append(
"CHARMMInternalCoordinates")
1087 _value_types.append(
"CHARMMInternalCoordinate")
1090 _object_types.append(
"CHARMMPatch")
1093 def _object_cast_to_CHARMMPatch(o):
1094 """_object_cast_to_CHARMMPatch(Object o) -> CHARMMPatch"""
1095 return _IMP_atom._object_cast_to_CHARMMPatch(o)
1097 _object_types.append(
"CHARMMResidueTopologyBase")
1100 def _object_cast_to_CHARMMResidueTopologyBase(o):
1101 """_object_cast_to_CHARMMResidueTopologyBase(Object o) -> CHARMMResidueTopologyBase"""
1102 return _IMP_atom._object_cast_to_CHARMMResidueTopologyBase(o)
1105 _plural_types.append(
"ResidueTypes")
1106 _value_types.append(
"ResidueType")
1110 _plural_types.append(
"ChainTypes")
1111 _value_types.append(
"ChainType")
1115 _plural_types.append(
"Selections")
1116 _value_types.append(
"Selection")
1119 _object_types.append(
"RemoveRigidMotionOptimizerState")
1122 def _object_cast_to_RemoveRigidMotionOptimizerState(o):
1123 """_object_cast_to_RemoveRigidMotionOptimizerState(Object o) -> RemoveRigidMotionOptimizerState"""
1124 return _IMP_atom._object_cast_to_RemoveRigidMotionOptimizerState(o)
1126 _object_types.append(
"BerendsenThermostatOptimizerState")
1129 def _object_cast_to_BerendsenThermostatOptimizerState(o):
1130 """_object_cast_to_BerendsenThermostatOptimizerState(Object o) -> BerendsenThermostatOptimizerState"""
1131 return _IMP_atom._object_cast_to_BerendsenThermostatOptimizerState(o)
1133 _object_types.append(
"LangevinThermostatOptimizerState")
1136 def _object_cast_to_LangevinThermostatOptimizerState(o):
1137 """_object_cast_to_LangevinThermostatOptimizerState(Object o) -> LangevinThermostatOptimizerState"""
1138 return _IMP_atom._object_cast_to_LangevinThermostatOptimizerState(o)
1140 _object_types.append(
"SelectionGeometry")
1143 def _object_cast_to_SelectionGeometry(o):
1144 """_object_cast_to_SelectionGeometry(Object o) -> SelectionGeometry"""
1145 return _IMP_atom._object_cast_to_SelectionGeometry(o)
1147 _object_types.append(
"HierarchyGeometry")
1150 def _object_cast_to_HierarchyGeometry(o):
1151 """_object_cast_to_HierarchyGeometry(Object o) -> HierarchyGeometry"""
1152 return _IMP_atom._object_cast_to_HierarchyGeometry(o)
1154 _object_types.append(
"HierarchiesGeometry")
1157 def _object_cast_to_HierarchiesGeometry(o):
1158 """_object_cast_to_HierarchiesGeometry(Object o) -> HierarchiesGeometry"""
1159 return _IMP_atom._object_cast_to_HierarchiesGeometry(o)
1161 _object_types.append(
"BondGeometry")
1164 def _object_cast_to_BondGeometry(o):
1165 """_object_cast_to_BondGeometry(Object o) -> BondGeometry"""
1166 return _IMP_atom._object_cast_to_BondGeometry(o)
1168 _object_types.append(
"BondsGeometry")
1171 def _object_cast_to_BondsGeometry(o):
1172 """_object_cast_to_BondsGeometry(Object o) -> BondsGeometry"""
1173 return _IMP_atom._object_cast_to_BondsGeometry(o)
1175 _object_types.append(
"CAAngleRestraint")
1178 def _object_cast_to_CAAngleRestraint(o):
1179 """_object_cast_to_CAAngleRestraint(Object o) -> CAAngleRestraint"""
1180 return _IMP_atom._object_cast_to_CAAngleRestraint(o)
1182 _object_types.append(
"CADihedralRestraint")
1185 def _object_cast_to_CADihedralRestraint(o):
1186 """_object_cast_to_CADihedralRestraint(Object o) -> CADihedralRestraint"""
1187 return _IMP_atom._object_cast_to_CADihedralRestraint(o)
1189 _object_types.append(
"HelixRestraint")
1192 def _object_cast_to_HelixRestraint(o):
1193 """_object_cast_to_HelixRestraint(Object o) -> HelixRestraint"""
1194 return _IMP_atom._object_cast_to_HelixRestraint(o)
1196 CHARMMDihedrals=list
1197 _plural_types.append(
"CHARMMDihedrals")
1198 _value_types.append(
"CHARMMDihedral")
1202 _plural_types.append(
"CHARMMBonds")
1203 _value_types.append(
"CHARMMBond")
1207 _plural_types.append(
"CHARMMAngles")
1208 _value_types.append(
"CHARMMAngle")
1211 """Proxy of C++ IMP::atom::Bond class."""
1213 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
1215 def __init__(self, *args):
1217 __init__(IMP::atom::Bond self) -> Bond
1218 __init__(IMP::atom::Bond self, Model m, ParticleIndex id) -> Bond
1219 __init__(IMP::atom::Bond self, _ParticleAdaptor d) -> Bond
1221 this = _IMP_atom.new_Bond(*args)
1223 self.this.append(this)
1224 except __builtin__.Exception:
1227 def show(self, *args):
1229 show(Bond self, _ostream out)
1232 return _IMP_atom.Bond_show(self, *args)
1235 def get_is_setup(*args):
1237 get_is_setup(_ParticleAdaptor p) -> bool
1238 get_is_setup(Model m, ParticleIndex pi) -> bool
1240 return _IMP_atom.Bond_get_is_setup(*args)
1242 get_is_setup = staticmethod(get_is_setup)
1243 UNKNOWN = _IMP_atom.Bond_UNKNOWN
1244 NONBIOLOGICAL = _IMP_atom.Bond_NONBIOLOGICAL
1245 SINGLE = _IMP_atom.Bond_SINGLE
1246 DOUBLE = _IMP_atom.Bond_DOUBLE
1247 TRIPLE = _IMP_atom.Bond_TRIPLE
1248 HYDROGEN = _IMP_atom.Bond_HYDROGEN
1249 SALT = _IMP_atom.Bond_SALT
1250 PEPTIDE = _IMP_atom.Bond_PEPTIDE
1251 AMIDE = _IMP_atom.Bond_AMIDE
1252 AROMATIC = _IMP_atom.Bond_AROMATIC
1254 def get_bonded(self, i):
1255 """get_bonded(Bond self, unsigned int i) -> Bonded"""
1256 return _IMP_atom.Bond_get_bonded(self, i)
1260 """get_type(Bond self) -> IMP::Int"""
1261 return _IMP_atom.Bond_get_type(self)
1264 def set_type(self, t):
1265 """set_type(Bond self, IMP::Int t)"""
1266 return _IMP_atom.Bond_set_type(self, t)
1270 """get_order(Bond self) -> IMP::Int"""
1271 return _IMP_atom.Bond_get_order(self)
1274 def set_order(self, t):
1275 """set_order(Bond self, IMP::Int t)"""
1276 return _IMP_atom.Bond_set_order(self, t)
1279 def get_length(self):
1280 """get_length(Bond self) -> IMP::Float"""
1281 return _IMP_atom.Bond_get_length(self)
1284 def set_length(self, t):
1285 """set_length(Bond self, IMP::Float t)"""
1286 return _IMP_atom.Bond_set_length(self, t)
1289 def get_stiffness(self):
1290 """get_stiffness(Bond self) -> IMP::Float"""
1291 return _IMP_atom.Bond_get_stiffness(self)
1294 def set_stiffness(self, t):
1295 """set_stiffness(Bond self, IMP::Float t)"""
1296 return _IMP_atom.Bond_set_stiffness(self, t)
1299 def get_length_key():
1300 """get_length_key() -> FloatKey"""
1301 return _IMP_atom.Bond_get_length_key()
1303 get_length_key = staticmethod(get_length_key)
1305 def add_attribute(self, *args):
1307 add_attribute(Bond self, FloatKey k, IMP::Float v, bool opt)
1308 add_attribute(Bond self, FloatKey a0, IMP::Float a1)
1309 add_attribute(Bond self, IntKey a0, IMP::Int a1)
1310 add_attribute(Bond self, StringKey a0, IMP::String a1)
1311 add_attribute(Bond self, ParticleIndexKey a0, Particle a1)
1312 add_attribute(Bond self, ObjectKey a0, Object a1)
1314 return _IMP_atom.Bond_add_attribute(self, *args)
1317 def get_value(self, *args):
1319 get_value(Bond self, FloatKey a0) -> IMP::Float
1320 get_value(Bond self, IntKey a0) -> IMP::Int
1321 get_value(Bond self, StringKey a0) -> IMP::String
1322 get_value(Bond self, ParticleIndexKey a0) -> Particle
1323 get_value(Bond self, ObjectKey a0) -> Object
1325 return _IMP_atom.Bond_get_value(self, *args)
1328 def set_value(self, *args):
1330 set_value(Bond self, FloatKey a0, IMP::Float a1)
1331 set_value(Bond self, IntKey a0, IMP::Int a1)
1332 set_value(Bond self, StringKey a0, IMP::String a1)
1333 set_value(Bond self, ParticleIndexKey a0, Particle a1)
1334 set_value(Bond self, ObjectKey a0, Object a1)
1336 return _IMP_atom.Bond_set_value(self, *args)
1339 def remove_attribute(self, *args):
1341 remove_attribute(Bond self, FloatKey a0)
1342 remove_attribute(Bond self, IntKey a0)
1343 remove_attribute(Bond self, StringKey a0)
1344 remove_attribute(Bond self, ParticleIndexKey a0)
1345 remove_attribute(Bond self, ObjectKey a0)
1347 return _IMP_atom.Bond_remove_attribute(self, *args)
1350 def has_attribute(self, *args):
1352 has_attribute(Bond self, FloatKey a0) -> bool
1353 has_attribute(Bond self, IntKey a0) -> bool
1354 has_attribute(Bond self, StringKey a0) -> bool
1355 has_attribute(Bond self, ParticleIndexKey a0) -> bool
1356 has_attribute(Bond self, ObjectKey a0) -> bool
1358 return _IMP_atom.Bond_has_attribute(self, *args)
1361 def get_derivative(self, a0):
1362 """get_derivative(Bond self, FloatKey a0) -> double"""
1363 return _IMP_atom.Bond_get_derivative(self, a0)
1367 """get_name(Bond self) -> std::string"""
1368 return _IMP_atom.Bond_get_name(self)
1371 def clear_caches(self):
1372 """clear_caches(Bond self)"""
1373 return _IMP_atom.Bond_clear_caches(self)
1376 def set_name(self, a0):
1377 """set_name(Bond self, std::string a0)"""
1378 return _IMP_atom.Bond_set_name(self, a0)
1382 """set_check_level(Bond self, IMP::CheckLevel a0)"""
1383 return _IMP_atom.Bond_set_check_level(self, a0)
1386 def add_to_derivative(self, a0, a1, a2):
1387 """add_to_derivative(Bond self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1388 return _IMP_atom.Bond_add_to_derivative(self, a0, a1, a2)
1391 def set_is_optimized(self, a0, a1):
1392 """set_is_optimized(Bond self, FloatKey a0, bool a1)"""
1393 return _IMP_atom.Bond_set_is_optimized(self, a0, a1)
1396 def get_is_optimized(self, a0):
1397 """get_is_optimized(Bond self, FloatKey a0) -> bool"""
1398 return _IMP_atom.Bond_get_is_optimized(self, a0)
1402 """get_check_level(Bond self) -> IMP::CheckLevel"""
1403 return _IMP_atom.Bond_get_check_level(self)
1406 def __eq__(self, *args):
1408 __eq__(Bond self, Bond o) -> bool
1409 __eq__(Bond self, Particle d) -> bool
1411 return _IMP_atom.Bond___eq__(self, *args)
1414 def __ne__(self, *args):
1416 __ne__(Bond self, Bond o) -> bool
1417 __ne__(Bond self, Particle d) -> bool
1419 return _IMP_atom.Bond___ne__(self, *args)
1422 def __le__(self, *args):
1424 __le__(Bond self, Bond o) -> bool
1425 __le__(Bond self, Particle d) -> bool
1427 return _IMP_atom.Bond___le__(self, *args)
1430 def __lt__(self, *args):
1432 __lt__(Bond self, Bond o) -> bool
1433 __lt__(Bond self, Particle d) -> bool
1435 return _IMP_atom.Bond___lt__(self, *args)
1438 def __ge__(self, *args):
1440 __ge__(Bond self, Bond o) -> bool
1441 __ge__(Bond self, Particle d) -> bool
1443 return _IMP_atom.Bond___ge__(self, *args)
1446 def __gt__(self, *args):
1448 __gt__(Bond self, Bond o) -> bool
1449 __gt__(Bond self, Particle d) -> bool
1451 return _IMP_atom.Bond___gt__(self, *args)
1455 """__hash__(Bond self) -> std::size_t"""
1456 return _IMP_atom.Bond___hash__(self)
1460 """__str__(Bond self) -> std::string"""
1461 return _IMP_atom.Bond___str__(self)
1465 """__repr__(Bond self) -> std::string"""
1466 return _IMP_atom.Bond___repr__(self)
1468 __swig_destroy__ = _IMP_atom.delete_Bond
1469 __del__ =
lambda self:
None
1470 Bond_swigregister = _IMP_atom.Bond_swigregister
1471 Bond_swigregister(Bond)
1473 def Bond_get_is_setup(*args):
1475 get_is_setup(_ParticleAdaptor p) -> bool
1476 Bond_get_is_setup(Model m, ParticleIndex pi) -> bool
1478 return _IMP_atom.Bond_get_is_setup(*args)
1480 def Bond_get_length_key():
1481 """Bond_get_length_key() -> FloatKey"""
1482 return _IMP_atom.Bond_get_length_key()
1485 """Proxy of C++ IMP::atom::Bonded class."""
1487 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
1489 def __init__(self, *args):
1491 __init__(IMP::atom::Bonded self) -> Bonded
1492 __init__(IMP::atom::Bonded self, Model m, ParticleIndex id) -> Bonded
1493 __init__(IMP::atom::Bonded self, _ParticleAdaptor d) -> Bonded
1495 this = _IMP_atom.new_Bonded(*args)
1497 self.this.append(this)
1498 except __builtin__.Exception:
1501 def show(self, *args):
1503 show(Bonded self, _ostream out)
1506 return _IMP_atom.Bonded_show(self, *args)
1509 def setup_particle(*args):
1511 setup_particle(Model m, ParticleIndex pi) -> Bonded
1512 setup_particle(_ParticleAdaptor decorator) -> Bonded
1514 return _IMP_atom.Bonded_setup_particle(*args)
1516 setup_particle = staticmethod(setup_particle)
1518 def get_is_setup(*args):
1520 get_is_setup(_ParticleAdaptor p) -> bool
1521 get_is_setup(Model m, ParticleIndex pi) -> bool
1523 return _IMP_atom.Bonded_get_is_setup(*args)
1525 get_is_setup = staticmethod(get_is_setup)
1527 def get_number_of_bonds(self):
1528 """get_number_of_bonds(Bonded self) -> unsigned int"""
1529 return _IMP_atom.Bonded_get_number_of_bonds(self)
1532 def get_bond_indexes(self):
1533 """get_bond_indexes(Bonded self) -> IMP::ParticleIndexes"""
1534 return _IMP_atom.Bonded_get_bond_indexes(self)
1538 """get_bond(Bonded self, unsigned int i) -> Bond"""
1539 return _IMP_atom.Bonded_get_bond(self, i)
1542 def get_bonded(self, i):
1543 """get_bonded(Bonded self, unsigned int i) -> Bonded"""
1544 return _IMP_atom.Bonded_get_bonded(self, i)
1547 def add_attribute(self, *args):
1549 add_attribute(Bonded self, FloatKey k, IMP::Float v, bool opt)
1550 add_attribute(Bonded self, FloatKey a0, IMP::Float a1)
1551 add_attribute(Bonded self, IntKey a0, IMP::Int a1)
1552 add_attribute(Bonded self, StringKey a0, IMP::String a1)
1553 add_attribute(Bonded self, ParticleIndexKey a0, Particle a1)
1554 add_attribute(Bonded self, ObjectKey a0, Object a1)
1556 return _IMP_atom.Bonded_add_attribute(self, *args)
1559 def get_value(self, *args):
1561 get_value(Bonded self, FloatKey a0) -> IMP::Float
1562 get_value(Bonded self, IntKey a0) -> IMP::Int
1563 get_value(Bonded self, StringKey a0) -> IMP::String
1564 get_value(Bonded self, ParticleIndexKey a0) -> Particle
1565 get_value(Bonded self, ObjectKey a0) -> Object
1567 return _IMP_atom.Bonded_get_value(self, *args)
1570 def set_value(self, *args):
1572 set_value(Bonded self, FloatKey a0, IMP::Float a1)
1573 set_value(Bonded self, IntKey a0, IMP::Int a1)
1574 set_value(Bonded self, StringKey a0, IMP::String a1)
1575 set_value(Bonded self, ParticleIndexKey a0, Particle a1)
1576 set_value(Bonded self, ObjectKey a0, Object a1)
1578 return _IMP_atom.Bonded_set_value(self, *args)
1581 def remove_attribute(self, *args):
1583 remove_attribute(Bonded self, FloatKey a0)
1584 remove_attribute(Bonded self, IntKey a0)
1585 remove_attribute(Bonded self, StringKey a0)
1586 remove_attribute(Bonded self, ParticleIndexKey a0)
1587 remove_attribute(Bonded self, ObjectKey a0)
1589 return _IMP_atom.Bonded_remove_attribute(self, *args)
1592 def has_attribute(self, *args):
1594 has_attribute(Bonded self, FloatKey a0) -> bool
1595 has_attribute(Bonded self, IntKey a0) -> bool
1596 has_attribute(Bonded self, StringKey a0) -> bool
1597 has_attribute(Bonded self, ParticleIndexKey a0) -> bool
1598 has_attribute(Bonded self, ObjectKey a0) -> bool
1600 return _IMP_atom.Bonded_has_attribute(self, *args)
1603 def get_derivative(self, a0):
1604 """get_derivative(Bonded self, FloatKey a0) -> double"""
1605 return _IMP_atom.Bonded_get_derivative(self, a0)
1609 """get_name(Bonded self) -> std::string"""
1610 return _IMP_atom.Bonded_get_name(self)
1613 def clear_caches(self):
1614 """clear_caches(Bonded self)"""
1615 return _IMP_atom.Bonded_clear_caches(self)
1618 def set_name(self, a0):
1619 """set_name(Bonded self, std::string a0)"""
1620 return _IMP_atom.Bonded_set_name(self, a0)
1624 """set_check_level(Bonded self, IMP::CheckLevel a0)"""
1625 return _IMP_atom.Bonded_set_check_level(self, a0)
1628 def add_to_derivative(self, a0, a1, a2):
1629 """add_to_derivative(Bonded self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1630 return _IMP_atom.Bonded_add_to_derivative(self, a0, a1, a2)
1633 def set_is_optimized(self, a0, a1):
1634 """set_is_optimized(Bonded self, FloatKey a0, bool a1)"""
1635 return _IMP_atom.Bonded_set_is_optimized(self, a0, a1)
1638 def get_is_optimized(self, a0):
1639 """get_is_optimized(Bonded self, FloatKey a0) -> bool"""
1640 return _IMP_atom.Bonded_get_is_optimized(self, a0)
1644 """get_check_level(Bonded self) -> IMP::CheckLevel"""
1645 return _IMP_atom.Bonded_get_check_level(self)
1648 def __eq__(self, *args):
1650 __eq__(Bonded self, Bonded o) -> bool
1651 __eq__(Bonded self, Particle d) -> bool
1653 return _IMP_atom.Bonded___eq__(self, *args)
1656 def __ne__(self, *args):
1658 __ne__(Bonded self, Bonded o) -> bool
1659 __ne__(Bonded self, Particle d) -> bool
1661 return _IMP_atom.Bonded___ne__(self, *args)
1664 def __le__(self, *args):
1666 __le__(Bonded self, Bonded o) -> bool
1667 __le__(Bonded self, Particle d) -> bool
1669 return _IMP_atom.Bonded___le__(self, *args)
1672 def __lt__(self, *args):
1674 __lt__(Bonded self, Bonded o) -> bool
1675 __lt__(Bonded self, Particle d) -> bool
1677 return _IMP_atom.Bonded___lt__(self, *args)
1680 def __ge__(self, *args):
1682 __ge__(Bonded self, Bonded o) -> bool
1683 __ge__(Bonded self, Particle d) -> bool
1685 return _IMP_atom.Bonded___ge__(self, *args)
1688 def __gt__(self, *args):
1690 __gt__(Bonded self, Bonded o) -> bool
1691 __gt__(Bonded self, Particle d) -> bool
1693 return _IMP_atom.Bonded___gt__(self, *args)
1697 """__hash__(Bonded self) -> std::size_t"""
1698 return _IMP_atom.Bonded___hash__(self)
1702 """__str__(Bonded self) -> std::string"""
1703 return _IMP_atom.Bonded___str__(self)
1707 """__repr__(Bonded self) -> std::string"""
1708 return _IMP_atom.Bonded___repr__(self)
1710 __swig_destroy__ = _IMP_atom.delete_Bonded
1711 __del__ =
lambda self:
None
1712 Bonded_swigregister = _IMP_atom.Bonded_swigregister
1713 Bonded_swigregister(Bonded)
1715 def Bonded_setup_particle(*args):
1717 setup_particle(Model m, ParticleIndex pi) -> Bonded
1718 Bonded_setup_particle(_ParticleAdaptor decorator) -> Bonded
1720 return _IMP_atom.Bonded_setup_particle(*args)
1722 def Bonded_get_is_setup(*args):
1724 get_is_setup(_ParticleAdaptor p) -> bool
1725 Bonded_get_is_setup(Model m, ParticleIndex pi) -> bool
1727 return _IMP_atom.Bonded_get_is_setup(*args)
1732 create_custom_bond(Bonded a, Bonded b, IMP::Float length, IMP::Float stiffness=-1) -> Bond
1733 create_custom_bond(Bonded a, Bonded b, IMP::Float length) -> Bond
1735 return _IMP_atom.create_custom_bond(a, b, length, stiffness)
1739 create_bond(Bonded a, Bonded b, IMP::Int t) -> Bond
1740 create_bond(Bonded a, Bonded b, Bond o) -> Bond
1742 return _IMP_atom.create_bond(*args)
1745 """destroy_bond(Bond b)"""
1746 return _IMP_atom.destroy_bond(b)
1749 """get_bond(Bonded a, Bonded b) -> Bond"""
1750 return _IMP_atom.get_bond(a, b)
1752 """Proxy of C++ IMP::atom::BondGeometry class."""
1754 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
1756 def __init__(self, *args):
1758 __init__(IMP::atom::BondGeometry self, Particle p) -> BondGeometry
1759 __init__(IMP::atom::BondGeometry self, Bond d) -> BondGeometry
1761 this = _IMP_atom.new_BondGeometry(*args)
1763 self.this.append(this)
1764 except __builtin__.Exception:
1767 def get_version_info(self):
1768 """get_version_info(BondGeometry self) -> VersionInfo"""
1769 return _IMP_atom.BondGeometry_get_version_info(self)
1773 """__str__(BondGeometry self) -> std::string"""
1774 return _IMP_atom.BondGeometry___str__(self)
1778 """__repr__(BondGeometry self) -> std::string"""
1779 return _IMP_atom.BondGeometry___repr__(self)
1784 return _object_cast_to_BondGeometry(o)
1786 BondGeometry_swigregister = _IMP_atom.BondGeometry_swigregister
1787 BondGeometry_swigregister(BondGeometry)
1790 """Proxy of C++ IMP::atom::BondsGeometry class."""
1792 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
1794 def __init__(self, sc):
1795 """__init__(IMP::atom::BondsGeometry self, SingletonContainer sc) -> BondsGeometry"""
1796 this = _IMP_atom.new_BondsGeometry(sc)
1798 self.this.append(this)
1799 except __builtin__.Exception:
1802 def get_version_info(self):
1803 """get_version_info(BondsGeometry self) -> VersionInfo"""
1804 return _IMP_atom.BondsGeometry_get_version_info(self)
1808 """__str__(BondsGeometry self) -> std::string"""
1809 return _IMP_atom.BondsGeometry___str__(self)
1813 """__repr__(BondsGeometry self) -> std::string"""
1814 return _IMP_atom.BondsGeometry___repr__(self)
1819 return _object_cast_to_BondsGeometry(o)
1821 BondsGeometry_swigregister = _IMP_atom.BondsGeometry_swigregister
1822 BondsGeometry_swigregister(BondsGeometry)
1825 """Proxy of C++ IMP::atom::Hierarchy class."""
1827 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
1829 def __init__(self, *args):
1831 __init__(IMP::atom::Hierarchy self, Model m, ParticleIndex pi) -> Hierarchy
1832 __init__(IMP::atom::Hierarchy self, _ParticleAdaptor pi) -> Hierarchy
1833 __init__(IMP::atom::Hierarchy self) -> Hierarchy
1834 __init__(IMP::atom::Hierarchy self, Hierarchy h) -> Hierarchy
1836 this = _IMP_atom.new_Hierarchy(*args)
1838 self.this.append(this)
1839 except __builtin__.Exception:
1842 def setup_particle(*args):
1844 setup_particle(Particle p, _ParticleIndexesAdaptor children) -> Hierarchy
1845 setup_particle(Particle p) -> Hierarchy
1846 setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor children) -> Hierarchy
1847 setup_particle(Model m, ParticleIndex pi) -> Hierarchy
1849 return _IMP_atom.Hierarchy_setup_particle(*args)
1851 setup_particle = staticmethod(setup_particle)
1853 def get_is_setup(*args):
1855 get_is_setup(Particle p) -> bool
1856 get_is_setup(Model m, ParticleIndex p) -> bool
1858 return _IMP_atom.Hierarchy_get_is_setup(*args)
1860 get_is_setup = staticmethod(get_is_setup)
1862 def get_is_valid(self, print_info=False):
1864 get_is_valid(Hierarchy self, bool print_info=False) -> bool
1865 get_is_valid(Hierarchy self) -> bool
1867 return _IMP_atom.Hierarchy_get_is_valid(self, print_info)
1870 def add_child(self, o):
1871 """add_child(Hierarchy self, Hierarchy o)"""
1872 return _IMP_atom.Hierarchy_add_child(self, o)
1875 def get_child(self, i):
1876 """get_child(Hierarchy self, unsigned int i) -> Hierarchy"""
1877 return _IMP_atom.Hierarchy_get_child(self, i)
1880 def get_children(self):
1881 """get_children(Hierarchy self) -> IMP::atom::Hierarchies"""
1882 return _IMP_atom.Hierarchy_get_children(self)
1885 def get_parent(self):
1886 """get_parent(Hierarchy self) -> Hierarchy"""
1887 return _IMP_atom.Hierarchy_get_parent(self)
1891 """get_traits() -> HierarchyTraits"""
1892 return _IMP_atom.Hierarchy_get_traits()
1894 get_traits = staticmethod(get_traits)
1896 def show(self, *args):
1898 show(Hierarchy self, _ostream out, std::string delimiter)
1899 show(Hierarchy self, _ostream out)
1900 show(Hierarchy self)
1902 return _IMP_atom.Hierarchy_show(self, *args)
1905 def add_attribute(self, *args):
1907 add_attribute(Hierarchy self, FloatKey k, IMP::Float v, bool opt)
1908 add_attribute(Hierarchy self, FloatKey a0, IMP::Float a1)
1909 add_attribute(Hierarchy self, IntKey a0, IMP::Int a1)
1910 add_attribute(Hierarchy self, StringKey a0, IMP::String a1)
1911 add_attribute(Hierarchy self, ParticleIndexKey a0, Particle a1)
1912 add_attribute(Hierarchy self, ObjectKey a0, Object a1)
1914 return _IMP_atom.Hierarchy_add_attribute(self, *args)
1917 def get_value(self, *args):
1919 get_value(Hierarchy self, FloatKey a0) -> IMP::Float
1920 get_value(Hierarchy self, IntKey a0) -> IMP::Int
1921 get_value(Hierarchy self, StringKey a0) -> IMP::String
1922 get_value(Hierarchy self, ParticleIndexKey a0) -> Particle
1923 get_value(Hierarchy self, ObjectKey a0) -> Object
1925 return _IMP_atom.Hierarchy_get_value(self, *args)
1928 def set_value(self, *args):
1930 set_value(Hierarchy self, FloatKey a0, IMP::Float a1)
1931 set_value(Hierarchy self, IntKey a0, IMP::Int a1)
1932 set_value(Hierarchy self, StringKey a0, IMP::String a1)
1933 set_value(Hierarchy self, ParticleIndexKey a0, Particle a1)
1934 set_value(Hierarchy self, ObjectKey a0, Object a1)
1936 return _IMP_atom.Hierarchy_set_value(self, *args)
1939 def remove_attribute(self, *args):
1941 remove_attribute(Hierarchy self, FloatKey a0)
1942 remove_attribute(Hierarchy self, IntKey a0)
1943 remove_attribute(Hierarchy self, StringKey a0)
1944 remove_attribute(Hierarchy self, ParticleIndexKey a0)
1945 remove_attribute(Hierarchy self, ObjectKey a0)
1947 return _IMP_atom.Hierarchy_remove_attribute(self, *args)
1950 def has_attribute(self, *args):
1952 has_attribute(Hierarchy self, FloatKey a0) -> bool
1953 has_attribute(Hierarchy self, IntKey a0) -> bool
1954 has_attribute(Hierarchy self, StringKey a0) -> bool
1955 has_attribute(Hierarchy self, ParticleIndexKey a0) -> bool
1956 has_attribute(Hierarchy self, ObjectKey a0) -> bool
1958 return _IMP_atom.Hierarchy_has_attribute(self, *args)
1961 def get_derivative(self, a0):
1962 """get_derivative(Hierarchy self, FloatKey a0) -> double"""
1963 return _IMP_atom.Hierarchy_get_derivative(self, a0)
1967 """get_name(Hierarchy self) -> std::string"""
1968 return _IMP_atom.Hierarchy_get_name(self)
1971 def clear_caches(self):
1972 """clear_caches(Hierarchy self)"""
1973 return _IMP_atom.Hierarchy_clear_caches(self)
1976 def set_name(self, a0):
1977 """set_name(Hierarchy self, std::string a0)"""
1978 return _IMP_atom.Hierarchy_set_name(self, a0)
1982 """set_check_level(Hierarchy self, IMP::CheckLevel a0)"""
1983 return _IMP_atom.Hierarchy_set_check_level(self, a0)
1986 def add_to_derivative(self, a0, a1, a2):
1987 """add_to_derivative(Hierarchy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1988 return _IMP_atom.Hierarchy_add_to_derivative(self, a0, a1, a2)
1991 def set_is_optimized(self, a0, a1):
1992 """set_is_optimized(Hierarchy self, FloatKey a0, bool a1)"""
1993 return _IMP_atom.Hierarchy_set_is_optimized(self, a0, a1)
1996 def get_is_optimized(self, a0):
1997 """get_is_optimized(Hierarchy self, FloatKey a0) -> bool"""
1998 return _IMP_atom.Hierarchy_get_is_optimized(self, a0)
2002 """get_check_level(Hierarchy self) -> IMP::CheckLevel"""
2003 return _IMP_atom.Hierarchy_get_check_level(self)
2006 def __eq__(self, *args):
2008 __eq__(Hierarchy self, Hierarchy o) -> bool
2009 __eq__(Hierarchy self, Particle d) -> bool
2011 return _IMP_atom.Hierarchy___eq__(self, *args)
2014 def __ne__(self, *args):
2016 __ne__(Hierarchy self, Hierarchy o) -> bool
2017 __ne__(Hierarchy self, Particle d) -> bool
2019 return _IMP_atom.Hierarchy___ne__(self, *args)
2022 def __le__(self, *args):
2024 __le__(Hierarchy self, Hierarchy o) -> bool
2025 __le__(Hierarchy self, Particle d) -> bool
2027 return _IMP_atom.Hierarchy___le__(self, *args)
2030 def __lt__(self, *args):
2032 __lt__(Hierarchy self, Hierarchy o) -> bool
2033 __lt__(Hierarchy self, Particle d) -> bool
2035 return _IMP_atom.Hierarchy___lt__(self, *args)
2038 def __ge__(self, *args):
2040 __ge__(Hierarchy self, Hierarchy o) -> bool
2041 __ge__(Hierarchy self, Particle d) -> bool
2043 return _IMP_atom.Hierarchy___ge__(self, *args)
2046 def __gt__(self, *args):
2048 __gt__(Hierarchy self, Hierarchy o) -> bool
2049 __gt__(Hierarchy self, Particle d) -> bool
2051 return _IMP_atom.Hierarchy___gt__(self, *args)
2055 """__hash__(Hierarchy self) -> std::size_t"""
2056 return _IMP_atom.Hierarchy___hash__(self)
2060 """__str__(Hierarchy self) -> std::string"""
2061 return _IMP_atom.Hierarchy___str__(self)
2065 """__repr__(Hierarchy self) -> std::string"""
2066 return _IMP_atom.Hierarchy___repr__(self)
2068 __swig_destroy__ = _IMP_atom.delete_Hierarchy
2069 __del__ =
lambda self:
None
2070 Hierarchy_swigregister = _IMP_atom.Hierarchy_swigregister
2071 Hierarchy_swigregister(Hierarchy)
2073 def Hierarchy_setup_particle(*args):
2075 setup_particle(Particle p, _ParticleIndexesAdaptor children) -> Hierarchy
2076 setup_particle(Particle p) -> Hierarchy
2077 setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor children) -> Hierarchy
2078 Hierarchy_setup_particle(Model m, ParticleIndex pi) -> Hierarchy
2080 return _IMP_atom.Hierarchy_setup_particle(*args)
2082 def Hierarchy_get_is_setup(*args):
2084 get_is_setup(Particle p) -> bool
2085 Hierarchy_get_is_setup(Model m, ParticleIndex p) -> bool
2087 return _IMP_atom.Hierarchy_get_is_setup(*args)
2089 def Hierarchy_get_traits():
2090 """Hierarchy_get_traits() -> HierarchyTraits"""
2091 return _IMP_atom.Hierarchy_get_traits()
2093 ATOM_TYPE = _IMP_atom.ATOM_TYPE
2094 RESIDUE_TYPE = _IMP_atom.RESIDUE_TYPE
2095 CHAIN_TYPE = _IMP_atom.CHAIN_TYPE
2096 MOLECULE_TYPE = _IMP_atom.MOLECULE_TYPE
2097 DOMAIN_TYPE = _IMP_atom.DOMAIN_TYPE
2098 FRAGMENT_TYPE = _IMP_atom.FRAGMENT_TYPE
2099 XYZ_TYPE = _IMP_atom.XYZ_TYPE
2100 XYZR_TYPE = _IMP_atom.XYZR_TYPE
2101 MASS_TYPE = _IMP_atom.MASS_TYPE
2102 STATE_TYPE = _IMP_atom.STATE_TYPE
2104 def get_by_type(mhd, t):
2105 """get_by_type(Hierarchy mhd, IMP::atom::GetByType t) -> IMP::atom::Hierarchies"""
2106 return _IMP_atom.get_by_type(mhd, t)
2108 def create_fragment(ps):
2109 """create_fragment(IMP::atom::Hierarchies const & ps) -> Hierarchy"""
2110 return _IMP_atom.create_fragment(ps)
2112 def get_internal_bonds(mhd):
2113 """get_internal_bonds(Hierarchy mhd) -> IMP::atom::Bonds"""
2114 return _IMP_atom.get_internal_bonds(mhd)
2117 """get_root(Hierarchy h) -> Hierarchy"""
2118 return _IMP_atom.get_root(h)
2122 show(Hierarchy h, _ostream out)
2125 return _IMP_atom.show(*args)
2129 create_rigid_body(IMP::atom::Hierarchies const & h, std::string name) -> RigidBody
2130 create_rigid_body(IMP::atom::Hierarchies const & h) -> RigidBody
2131 create_rigid_body(Hierarchy h) -> RigidBody
2133 return _IMP_atom.create_rigid_body(*args)
2136 """create_compatible_rigid_body(Hierarchy h, Hierarchy reference) -> RigidBody"""
2137 return _IMP_atom.create_compatible_rigid_body(h, reference)
2139 def get_is_heterogen(h):
2140 """get_is_heterogen(Hierarchy h) -> bool"""
2141 return _IMP_atom.get_is_heterogen(h)
2144 """create_clone(Hierarchy d) -> Hierarchy"""
2145 return _IMP_atom.create_clone(d)
2147 def create_clone_one(d):
2148 """create_clone_one(Hierarchy d) -> Hierarchy"""
2149 return _IMP_atom.create_clone_one(d)
2152 """destroy(Hierarchy d)"""
2153 return _IMP_atom.destroy(d)
2155 def get_bounding_box(h):
2156 """get_bounding_box(Hierarchy h) -> BoundingBox3D"""
2157 return _IMP_atom.get_bounding_box(h)
2159 def get_bounding_sphere(h):
2160 """get_bounding_sphere(Hierarchy h) -> Sphere3D"""
2161 return _IMP_atom.get_bounding_sphere(h)
2163 """Proxy of C++ IMP::atom::Angle class."""
2165 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2167 def __init__(self, *args):
2169 __init__(IMP::atom::Angle self) -> Angle
2170 __init__(IMP::atom::Angle self, Model m, ParticleIndex id) -> Angle
2171 __init__(IMP::atom::Angle self, _ParticleAdaptor d) -> Angle
2173 this = _IMP_atom.new_Angle(*args)
2175 self.this.append(this)
2176 except __builtin__.Exception:
2179 def show(self, *args):
2181 show(Angle self, _ostream out)
2184 return _IMP_atom.Angle_show(self, *args)
2187 def setup_particle(*args):
2189 setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c) -> Angle
2190 setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c) -> Angle
2192 return _IMP_atom.Angle_setup_particle(*args)
2194 setup_particle = staticmethod(setup_particle)
2196 def get_is_setup(*args):
2198 get_is_setup(_ParticleAdaptor p) -> bool
2199 get_is_setup(Model m, ParticleIndex pi) -> bool
2201 return _IMP_atom.Angle_get_is_setup(*args)
2203 get_is_setup = staticmethod(get_is_setup)
2205 def get_particle(self, *args):
2207 get_particle(Angle self) -> Particle
2208 get_particle(Angle self, unsigned int i) -> Particle
2210 return _IMP_atom.Angle_get_particle(self, *args)
2213 def get_ideal(self):
2214 """get_ideal(Angle self) -> IMP::Float"""
2215 return _IMP_atom.Angle_get_ideal(self)
2218 def set_ideal(self, t):
2219 """set_ideal(Angle self, IMP::Float t)"""
2220 return _IMP_atom.Angle_set_ideal(self, t)
2223 def get_stiffness(self):
2224 """get_stiffness(Angle self) -> IMP::Float"""
2225 return _IMP_atom.Angle_get_stiffness(self)
2228 def set_stiffness(self, t):
2229 """set_stiffness(Angle self, IMP::Float t)"""
2230 return _IMP_atom.Angle_set_stiffness(self, t)
2233 def get_particle_key(i):
2234 """get_particle_key(unsigned int i) -> ParticleIndexKey"""
2235 return _IMP_atom.Angle_get_particle_key(i)
2237 get_particle_key = staticmethod(get_particle_key)
2239 def get_ideal_key():
2240 """get_ideal_key() -> FloatKey"""
2241 return _IMP_atom.Angle_get_ideal_key()
2243 get_ideal_key = staticmethod(get_ideal_key)
2245 def get_stiffness_key():
2246 """get_stiffness_key() -> FloatKey"""
2247 return _IMP_atom.Angle_get_stiffness_key()
2249 get_stiffness_key = staticmethod(get_stiffness_key)
2251 def add_attribute(self, *args):
2253 add_attribute(Angle self, FloatKey k, IMP::Float v, bool opt)
2254 add_attribute(Angle self, FloatKey a0, IMP::Float a1)
2255 add_attribute(Angle self, IntKey a0, IMP::Int a1)
2256 add_attribute(Angle self, StringKey a0, IMP::String a1)
2257 add_attribute(Angle self, ParticleIndexKey a0, Particle a1)
2258 add_attribute(Angle self, ObjectKey a0, Object a1)
2260 return _IMP_atom.Angle_add_attribute(self, *args)
2263 def get_value(self, *args):
2265 get_value(Angle self, FloatKey a0) -> IMP::Float
2266 get_value(Angle self, IntKey a0) -> IMP::Int
2267 get_value(Angle self, StringKey a0) -> IMP::String
2268 get_value(Angle self, ParticleIndexKey a0) -> Particle
2269 get_value(Angle self, ObjectKey a0) -> Object
2271 return _IMP_atom.Angle_get_value(self, *args)
2274 def set_value(self, *args):
2276 set_value(Angle self, FloatKey a0, IMP::Float a1)
2277 set_value(Angle self, IntKey a0, IMP::Int a1)
2278 set_value(Angle self, StringKey a0, IMP::String a1)
2279 set_value(Angle self, ParticleIndexKey a0, Particle a1)
2280 set_value(Angle self, ObjectKey a0, Object a1)
2282 return _IMP_atom.Angle_set_value(self, *args)
2285 def remove_attribute(self, *args):
2287 remove_attribute(Angle self, FloatKey a0)
2288 remove_attribute(Angle self, IntKey a0)
2289 remove_attribute(Angle self, StringKey a0)
2290 remove_attribute(Angle self, ParticleIndexKey a0)
2291 remove_attribute(Angle self, ObjectKey a0)
2293 return _IMP_atom.Angle_remove_attribute(self, *args)
2296 def has_attribute(self, *args):
2298 has_attribute(Angle self, FloatKey a0) -> bool
2299 has_attribute(Angle self, IntKey a0) -> bool
2300 has_attribute(Angle self, StringKey a0) -> bool
2301 has_attribute(Angle self, ParticleIndexKey a0) -> bool
2302 has_attribute(Angle self, ObjectKey a0) -> bool
2304 return _IMP_atom.Angle_has_attribute(self, *args)
2307 def get_derivative(self, a0):
2308 """get_derivative(Angle self, FloatKey a0) -> double"""
2309 return _IMP_atom.Angle_get_derivative(self, a0)
2313 """get_name(Angle self) -> std::string"""
2314 return _IMP_atom.Angle_get_name(self)
2317 def clear_caches(self):
2318 """clear_caches(Angle self)"""
2319 return _IMP_atom.Angle_clear_caches(self)
2322 def set_name(self, a0):
2323 """set_name(Angle self, std::string a0)"""
2324 return _IMP_atom.Angle_set_name(self, a0)
2328 """set_check_level(Angle self, IMP::CheckLevel a0)"""
2329 return _IMP_atom.Angle_set_check_level(self, a0)
2332 def add_to_derivative(self, a0, a1, a2):
2333 """add_to_derivative(Angle self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2334 return _IMP_atom.Angle_add_to_derivative(self, a0, a1, a2)
2337 def set_is_optimized(self, a0, a1):
2338 """set_is_optimized(Angle self, FloatKey a0, bool a1)"""
2339 return _IMP_atom.Angle_set_is_optimized(self, a0, a1)
2342 def get_is_optimized(self, a0):
2343 """get_is_optimized(Angle self, FloatKey a0) -> bool"""
2344 return _IMP_atom.Angle_get_is_optimized(self, a0)
2348 """get_check_level(Angle self) -> IMP::CheckLevel"""
2349 return _IMP_atom.Angle_get_check_level(self)
2352 def __eq__(self, *args):
2354 __eq__(Angle self, Angle o) -> bool
2355 __eq__(Angle self, Particle d) -> bool
2357 return _IMP_atom.Angle___eq__(self, *args)
2360 def __ne__(self, *args):
2362 __ne__(Angle self, Angle o) -> bool
2363 __ne__(Angle self, Particle d) -> bool
2365 return _IMP_atom.Angle___ne__(self, *args)
2368 def __le__(self, *args):
2370 __le__(Angle self, Angle o) -> bool
2371 __le__(Angle self, Particle d) -> bool
2373 return _IMP_atom.Angle___le__(self, *args)
2376 def __lt__(self, *args):
2378 __lt__(Angle self, Angle o) -> bool
2379 __lt__(Angle self, Particle d) -> bool
2381 return _IMP_atom.Angle___lt__(self, *args)
2384 def __ge__(self, *args):
2386 __ge__(Angle self, Angle o) -> bool
2387 __ge__(Angle self, Particle d) -> bool
2389 return _IMP_atom.Angle___ge__(self, *args)
2392 def __gt__(self, *args):
2394 __gt__(Angle self, Angle o) -> bool
2395 __gt__(Angle self, Particle d) -> bool
2397 return _IMP_atom.Angle___gt__(self, *args)
2401 """__hash__(Angle self) -> std::size_t"""
2402 return _IMP_atom.Angle___hash__(self)
2406 """__str__(Angle self) -> std::string"""
2407 return _IMP_atom.Angle___str__(self)
2411 """__repr__(Angle self) -> std::string"""
2412 return _IMP_atom.Angle___repr__(self)
2414 __swig_destroy__ = _IMP_atom.delete_Angle
2415 __del__ =
lambda self:
None
2416 Angle_swigregister = _IMP_atom.Angle_swigregister
2417 Angle_swigregister(Angle)
2419 def Angle_setup_particle(*args):
2421 setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c) -> Angle
2422 Angle_setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c) -> Angle
2424 return _IMP_atom.Angle_setup_particle(*args)
2426 def Angle_get_is_setup(*args):
2428 get_is_setup(_ParticleAdaptor p) -> bool
2429 Angle_get_is_setup(Model m, ParticleIndex pi) -> bool
2431 return _IMP_atom.Angle_get_is_setup(*args)
2433 def Angle_get_particle_key(i):
2434 """Angle_get_particle_key(unsigned int i) -> ParticleIndexKey"""
2435 return _IMP_atom.Angle_get_particle_key(i)
2437 def Angle_get_ideal_key():
2438 """Angle_get_ideal_key() -> FloatKey"""
2439 return _IMP_atom.Angle_get_ideal_key()
2441 def Angle_get_stiffness_key():
2442 """Angle_get_stiffness_key() -> FloatKey"""
2443 return _IMP_atom.Angle_get_stiffness_key()
2446 """Proxy of C++ IMP::atom::Dihedral class."""
2448 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2450 def __init__(self, *args):
2452 __init__(IMP::atom::Dihedral self) -> Dihedral
2453 __init__(IMP::atom::Dihedral self, Model m, ParticleIndex id) -> Dihedral
2454 __init__(IMP::atom::Dihedral self, _ParticleAdaptor d) -> Dihedral
2456 this = _IMP_atom.new_Dihedral(*args)
2458 self.this.append(this)
2459 except __builtin__.Exception:
2462 def show(self, *args):
2464 show(Dihedral self, _ostream out)
2467 return _IMP_atom.Dihedral_show(self, *args)
2470 def setup_particle(*args):
2472 setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2473 setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2475 return _IMP_atom.Dihedral_setup_particle(*args)
2477 setup_particle = staticmethod(setup_particle)
2479 def get_is_setup(*args):
2481 get_is_setup(_ParticleAdaptor p) -> bool
2482 get_is_setup(Model m, ParticleIndex pi) -> bool
2484 return _IMP_atom.Dihedral_get_is_setup(*args)
2486 get_is_setup = staticmethod(get_is_setup)
2488 def get_particle(self, *args):
2490 get_particle(Dihedral self) -> Particle
2491 get_particle(Dihedral self, unsigned int i) -> Particle
2493 return _IMP_atom.Dihedral_get_particle(self, *args)
2496 def get_ideal(self):
2497 """get_ideal(Dihedral self) -> IMP::Float"""
2498 return _IMP_atom.Dihedral_get_ideal(self)
2501 def set_ideal(self, t):
2502 """set_ideal(Dihedral self, IMP::Float t)"""
2503 return _IMP_atom.Dihedral_set_ideal(self, t)
2506 def get_multiplicity(self):
2507 """get_multiplicity(Dihedral self) -> IMP::Int"""
2508 return _IMP_atom.Dihedral_get_multiplicity(self)
2511 def set_multiplicity(self, t):
2512 """set_multiplicity(Dihedral self, IMP::Int t)"""
2513 return _IMP_atom.Dihedral_set_multiplicity(self, t)
2516 def get_stiffness(self):
2517 """get_stiffness(Dihedral self) -> IMP::Float"""
2518 return _IMP_atom.Dihedral_get_stiffness(self)
2521 def set_stiffness(self, t):
2522 """set_stiffness(Dihedral self, IMP::Float t)"""
2523 return _IMP_atom.Dihedral_set_stiffness(self, t)
2526 def get_particle_key(i):
2527 """get_particle_key(unsigned int i) -> ParticleIndexKey"""
2528 return _IMP_atom.Dihedral_get_particle_key(i)
2530 get_particle_key = staticmethod(get_particle_key)
2532 def get_ideal_key():
2533 """get_ideal_key() -> FloatKey"""
2534 return _IMP_atom.Dihedral_get_ideal_key()
2536 get_ideal_key = staticmethod(get_ideal_key)
2538 def get_multiplicity_key():
2539 """get_multiplicity_key() -> IntKey"""
2540 return _IMP_atom.Dihedral_get_multiplicity_key()
2542 get_multiplicity_key = staticmethod(get_multiplicity_key)
2544 def get_stiffness_key():
2545 """get_stiffness_key() -> FloatKey"""
2546 return _IMP_atom.Dihedral_get_stiffness_key()
2548 get_stiffness_key = staticmethod(get_stiffness_key)
2550 def add_attribute(self, *args):
2552 add_attribute(Dihedral self, FloatKey k, IMP::Float v, bool opt)
2553 add_attribute(Dihedral self, FloatKey a0, IMP::Float a1)
2554 add_attribute(Dihedral self, IntKey a0, IMP::Int a1)
2555 add_attribute(Dihedral self, StringKey a0, IMP::String a1)
2556 add_attribute(Dihedral self, ParticleIndexKey a0, Particle a1)
2557 add_attribute(Dihedral self, ObjectKey a0, Object a1)
2559 return _IMP_atom.Dihedral_add_attribute(self, *args)
2562 def get_value(self, *args):
2564 get_value(Dihedral self, FloatKey a0) -> IMP::Float
2565 get_value(Dihedral self, IntKey a0) -> IMP::Int
2566 get_value(Dihedral self, StringKey a0) -> IMP::String
2567 get_value(Dihedral self, ParticleIndexKey a0) -> Particle
2568 get_value(Dihedral self, ObjectKey a0) -> Object
2570 return _IMP_atom.Dihedral_get_value(self, *args)
2573 def set_value(self, *args):
2575 set_value(Dihedral self, FloatKey a0, IMP::Float a1)
2576 set_value(Dihedral self, IntKey a0, IMP::Int a1)
2577 set_value(Dihedral self, StringKey a0, IMP::String a1)
2578 set_value(Dihedral self, ParticleIndexKey a0, Particle a1)
2579 set_value(Dihedral self, ObjectKey a0, Object a1)
2581 return _IMP_atom.Dihedral_set_value(self, *args)
2584 def remove_attribute(self, *args):
2586 remove_attribute(Dihedral self, FloatKey a0)
2587 remove_attribute(Dihedral self, IntKey a0)
2588 remove_attribute(Dihedral self, StringKey a0)
2589 remove_attribute(Dihedral self, ParticleIndexKey a0)
2590 remove_attribute(Dihedral self, ObjectKey a0)
2592 return _IMP_atom.Dihedral_remove_attribute(self, *args)
2595 def has_attribute(self, *args):
2597 has_attribute(Dihedral self, FloatKey a0) -> bool
2598 has_attribute(Dihedral self, IntKey a0) -> bool
2599 has_attribute(Dihedral self, StringKey a0) -> bool
2600 has_attribute(Dihedral self, ParticleIndexKey a0) -> bool
2601 has_attribute(Dihedral self, ObjectKey a0) -> bool
2603 return _IMP_atom.Dihedral_has_attribute(self, *args)
2606 def get_derivative(self, a0):
2607 """get_derivative(Dihedral self, FloatKey a0) -> double"""
2608 return _IMP_atom.Dihedral_get_derivative(self, a0)
2612 """get_name(Dihedral self) -> std::string"""
2613 return _IMP_atom.Dihedral_get_name(self)
2616 def clear_caches(self):
2617 """clear_caches(Dihedral self)"""
2618 return _IMP_atom.Dihedral_clear_caches(self)
2621 def set_name(self, a0):
2622 """set_name(Dihedral self, std::string a0)"""
2623 return _IMP_atom.Dihedral_set_name(self, a0)
2627 """set_check_level(Dihedral self, IMP::CheckLevel a0)"""
2628 return _IMP_atom.Dihedral_set_check_level(self, a0)
2631 def add_to_derivative(self, a0, a1, a2):
2632 """add_to_derivative(Dihedral self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2633 return _IMP_atom.Dihedral_add_to_derivative(self, a0, a1, a2)
2636 def set_is_optimized(self, a0, a1):
2637 """set_is_optimized(Dihedral self, FloatKey a0, bool a1)"""
2638 return _IMP_atom.Dihedral_set_is_optimized(self, a0, a1)
2641 def get_is_optimized(self, a0):
2642 """get_is_optimized(Dihedral self, FloatKey a0) -> bool"""
2643 return _IMP_atom.Dihedral_get_is_optimized(self, a0)
2647 """get_check_level(Dihedral self) -> IMP::CheckLevel"""
2648 return _IMP_atom.Dihedral_get_check_level(self)
2651 def __eq__(self, *args):
2653 __eq__(Dihedral self, Dihedral o) -> bool
2654 __eq__(Dihedral self, Particle d) -> bool
2656 return _IMP_atom.Dihedral___eq__(self, *args)
2659 def __ne__(self, *args):
2661 __ne__(Dihedral self, Dihedral o) -> bool
2662 __ne__(Dihedral self, Particle d) -> bool
2664 return _IMP_atom.Dihedral___ne__(self, *args)
2667 def __le__(self, *args):
2669 __le__(Dihedral self, Dihedral o) -> bool
2670 __le__(Dihedral self, Particle d) -> bool
2672 return _IMP_atom.Dihedral___le__(self, *args)
2675 def __lt__(self, *args):
2677 __lt__(Dihedral self, Dihedral o) -> bool
2678 __lt__(Dihedral self, Particle d) -> bool
2680 return _IMP_atom.Dihedral___lt__(self, *args)
2683 def __ge__(self, *args):
2685 __ge__(Dihedral self, Dihedral o) -> bool
2686 __ge__(Dihedral self, Particle d) -> bool
2688 return _IMP_atom.Dihedral___ge__(self, *args)
2691 def __gt__(self, *args):
2693 __gt__(Dihedral self, Dihedral o) -> bool
2694 __gt__(Dihedral self, Particle d) -> bool
2696 return _IMP_atom.Dihedral___gt__(self, *args)
2700 """__hash__(Dihedral self) -> std::size_t"""
2701 return _IMP_atom.Dihedral___hash__(self)
2705 """__str__(Dihedral self) -> std::string"""
2706 return _IMP_atom.Dihedral___str__(self)
2710 """__repr__(Dihedral self) -> std::string"""
2711 return _IMP_atom.Dihedral___repr__(self)
2713 __swig_destroy__ = _IMP_atom.delete_Dihedral
2714 __del__ =
lambda self:
None
2715 Dihedral_swigregister = _IMP_atom.Dihedral_swigregister
2716 Dihedral_swigregister(Dihedral)
2718 def Dihedral_setup_particle(*args):
2720 setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2721 Dihedral_setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2723 return _IMP_atom.Dihedral_setup_particle(*args)
2725 def Dihedral_get_is_setup(*args):
2727 get_is_setup(_ParticleAdaptor p) -> bool
2728 Dihedral_get_is_setup(Model m, ParticleIndex pi) -> bool
2730 return _IMP_atom.Dihedral_get_is_setup(*args)
2732 def Dihedral_get_particle_key(i):
2733 """Dihedral_get_particle_key(unsigned int i) -> ParticleIndexKey"""
2734 return _IMP_atom.Dihedral_get_particle_key(i)
2736 def Dihedral_get_ideal_key():
2737 """Dihedral_get_ideal_key() -> FloatKey"""
2738 return _IMP_atom.Dihedral_get_ideal_key()
2740 def Dihedral_get_multiplicity_key():
2741 """Dihedral_get_multiplicity_key() -> IntKey"""
2742 return _IMP_atom.Dihedral_get_multiplicity_key()
2744 def Dihedral_get_stiffness_key():
2745 """Dihedral_get_stiffness_key() -> FloatKey"""
2746 return _IMP_atom.Dihedral_get_stiffness_key()
2749 """Proxy of C++ IMP::atom::SmoothingFunction class."""
2751 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2753 def __init__(self, *args, **kwargs):
2754 raise AttributeError(
"No constructor defined - class is abstract")
2756 def __call__(self, *args):
2758 __call__(SmoothingFunction self, double score, double distance) -> double
2759 __call__(SmoothingFunction self, double score, double deriv, double distance) -> IMP::DerivativePair
2761 return _IMP_atom.SmoothingFunction___call__(self, *args)
2763 __swig_destroy__ = _IMP_atom.delete_SmoothingFunction
2764 __del__ =
lambda self:
None
2767 """__str__(SmoothingFunction self) -> std::string"""
2768 return _IMP_atom.SmoothingFunction___str__(self)
2772 """__repr__(SmoothingFunction self) -> std::string"""
2773 return _IMP_atom.SmoothingFunction___repr__(self)
2778 return _object_cast_to_SmoothingFunction(o)
2780 SmoothingFunction_swigregister = _IMP_atom.SmoothingFunction_swigregister
2781 SmoothingFunction_swigregister(SmoothingFunction)
2783 class ForceSwitch(SmoothingFunction):
2784 """Proxy of C++ IMP::atom::ForceSwitch class."""
2786 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2788 def __init__(self, min_distance, max_distance):
2789 """__init__(IMP::atom::ForceSwitch self, double min_distance, double max_distance) -> ForceSwitch"""
2790 this = _IMP_atom.new_ForceSwitch(min_distance, max_distance)
2792 self.this.append(this)
2793 except __builtin__.Exception:
2796 def __call__(self, *args):
2798 __call__(ForceSwitch self, double score, double distance) -> double
2799 __call__(ForceSwitch self, double score, double deriv, double distance) -> IMP::DerivativePair
2801 return _IMP_atom.ForceSwitch___call__(self, *args)
2804 def get_version_info(self):
2805 """get_version_info(ForceSwitch self) -> VersionInfo"""
2806 return _IMP_atom.ForceSwitch_get_version_info(self)
2810 """__str__(ForceSwitch self) -> std::string"""
2811 return _IMP_atom.ForceSwitch___str__(self)
2815 """__repr__(ForceSwitch self) -> std::string"""
2816 return _IMP_atom.ForceSwitch___repr__(self)
2821 return _object_cast_to_ForceSwitch(o)
2823 ForceSwitch_swigregister = _IMP_atom.ForceSwitch_swigregister
2824 ForceSwitch_swigregister(ForceSwitch)
2827 """Proxy of C++ IMP::atom::AngleSingletonScore class."""
2829 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2831 def __init__(self, f):
2832 """__init__(IMP::atom::AngleSingletonScore self, UnaryFunction f) -> AngleSingletonScore"""
2833 this = _IMP_atom.new_AngleSingletonScore(f)
2835 self.this.append(this)
2836 except __builtin__.Exception:
2839 def do_get_inputs(self, m, pis):
2840 """do_get_inputs(AngleSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
2841 return _IMP_atom.AngleSingletonScore_do_get_inputs(self, m, pis)
2844 def get_version_info(self):
2845 """get_version_info(AngleSingletonScore self) -> VersionInfo"""
2846 return _IMP_atom.AngleSingletonScore_get_version_info(self)
2850 """__str__(AngleSingletonScore self) -> std::string"""
2851 return _IMP_atom.AngleSingletonScore___str__(self)
2855 """__repr__(AngleSingletonScore self) -> std::string"""
2856 return _IMP_atom.AngleSingletonScore___repr__(self)
2861 return _object_cast_to_AngleSingletonScore(o)
2863 AngleSingletonScore_swigregister = _IMP_atom.AngleSingletonScore_swigregister
2864 AngleSingletonScore_swigregister(AngleSingletonScore)
2867 """Proxy of C++ IMP::atom::BondEndpointsRefiner class."""
2869 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2872 """__init__(IMP::atom::BondEndpointsRefiner self) -> BondEndpointsRefiner"""
2873 this = _IMP_atom.new_BondEndpointsRefiner()
2875 self.this.append(this)
2876 except __builtin__.Exception:
2879 def do_get_inputs(self, m, pis):
2880 """do_get_inputs(BondEndpointsRefiner self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
2881 return _IMP_atom.BondEndpointsRefiner_do_get_inputs(self, m, pis)
2884 def get_version_info(self):
2885 """get_version_info(BondEndpointsRefiner self) -> VersionInfo"""
2886 return _IMP_atom.BondEndpointsRefiner_get_version_info(self)
2890 """__str__(BondEndpointsRefiner self) -> std::string"""
2891 return _IMP_atom.BondEndpointsRefiner___str__(self)
2895 """__repr__(BondEndpointsRefiner self) -> std::string"""
2896 return _IMP_atom.BondEndpointsRefiner___repr__(self)
2901 return _object_cast_to_BondEndpointsRefiner(o)
2903 BondEndpointsRefiner_swigregister = _IMP_atom.BondEndpointsRefiner_swigregister
2904 BondEndpointsRefiner_swigregister(BondEndpointsRefiner)
2907 """Proxy of C++ IMP::atom::BondPairContainer class."""
2909 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2911 def __init__(self, sc):
2912 """__init__(IMP::atom::BondPairContainer self, SingletonContainer sc) -> BondPairContainer"""
2913 this = _IMP_atom.new_BondPairContainer(sc)
2915 self.this.append(this)
2916 except __builtin__.Exception:
2919 def do_get_inputs(self):
2920 """do_get_inputs(BondPairContainer self) -> IMP::ModelObjectsTemp"""
2921 return _IMP_atom.BondPairContainer_do_get_inputs(self)
2924 def do_apply(self, sm):
2925 """do_apply(BondPairContainer self, PairModifier sm)"""
2926 return _IMP_atom.BondPairContainer_do_apply(self, sm)
2929 def get_version_info(self):
2930 """get_version_info(BondPairContainer self) -> VersionInfo"""
2931 return _IMP_atom.BondPairContainer_get_version_info(self)
2935 """__str__(BondPairContainer self) -> std::string"""
2936 return _IMP_atom.BondPairContainer___str__(self)
2940 """__repr__(BondPairContainer self) -> std::string"""
2941 return _IMP_atom.BondPairContainer___repr__(self)
2946 return _object_cast_to_BondPairContainer(o)
2948 BondPairContainer_swigregister = _IMP_atom.BondPairContainer_swigregister
2949 BondPairContainer_swigregister(BondPairContainer)
2952 """Proxy of C++ IMP::atom::BondSingletonScore class."""
2954 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2956 def __init__(self, f):
2957 """__init__(IMP::atom::BondSingletonScore self, UnaryFunction f) -> BondSingletonScore"""
2958 this = _IMP_atom.new_BondSingletonScore(f)
2960 self.this.append(this)
2961 except __builtin__.Exception:
2964 def get_unary_function(self):
2965 """get_unary_function(BondSingletonScore self) -> UnaryFunction"""
2966 return _IMP_atom.BondSingletonScore_get_unary_function(self)
2969 def do_get_inputs(self, m, pis):
2970 """do_get_inputs(BondSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
2971 return _IMP_atom.BondSingletonScore_do_get_inputs(self, m, pis)
2974 def get_version_info(self):
2975 """get_version_info(BondSingletonScore self) -> VersionInfo"""
2976 return _IMP_atom.BondSingletonScore_get_version_info(self)
2980 """__str__(BondSingletonScore self) -> std::string"""
2981 return _IMP_atom.BondSingletonScore___str__(self)
2985 """__repr__(BondSingletonScore self) -> std::string"""
2986 return _IMP_atom.BondSingletonScore___repr__(self)
2991 return _object_cast_to_BondSingletonScore(o)
2993 BondSingletonScore_swigregister = _IMP_atom.BondSingletonScore_swigregister
2994 BondSingletonScore_swigregister(BondSingletonScore)
2997 """Proxy of C++ IMP::atom::DihedralSingletonScore class."""
2999 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3002 """__init__(IMP::atom::DihedralSingletonScore self) -> DihedralSingletonScore"""
3003 this = _IMP_atom.new_DihedralSingletonScore()
3005 self.this.append(this)
3006 except __builtin__.Exception:
3009 def do_get_inputs(self, m, pis):
3010 """do_get_inputs(DihedralSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3011 return _IMP_atom.DihedralSingletonScore_do_get_inputs(self, m, pis)
3014 def get_version_info(self):
3015 """get_version_info(DihedralSingletonScore self) -> VersionInfo"""
3016 return _IMP_atom.DihedralSingletonScore_get_version_info(self)
3020 """__str__(DihedralSingletonScore self) -> std::string"""
3021 return _IMP_atom.DihedralSingletonScore___str__(self)
3025 """__repr__(DihedralSingletonScore self) -> std::string"""
3026 return _IMP_atom.DihedralSingletonScore___repr__(self)
3031 return _object_cast_to_DihedralSingletonScore(o)
3033 DihedralSingletonScore_swigregister = _IMP_atom.DihedralSingletonScore_swigregister
3034 DihedralSingletonScore_swigregister(DihedralSingletonScore)
3037 """Proxy of C++ IMP::atom::ImproperSingletonScore class."""
3039 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3041 def __init__(self, f):
3042 """__init__(IMP::atom::ImproperSingletonScore self, UnaryFunction f) -> ImproperSingletonScore"""
3043 this = _IMP_atom.new_ImproperSingletonScore(f)
3045 self.this.append(this)
3046 except __builtin__.Exception:
3049 def do_get_inputs(self, m, pis):
3050 """do_get_inputs(ImproperSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3051 return _IMP_atom.ImproperSingletonScore_do_get_inputs(self, m, pis)
3054 def get_version_info(self):
3055 """get_version_info(ImproperSingletonScore self) -> VersionInfo"""
3056 return _IMP_atom.ImproperSingletonScore_get_version_info(self)
3060 """__str__(ImproperSingletonScore self) -> std::string"""
3061 return _IMP_atom.ImproperSingletonScore___str__(self)
3065 """__repr__(ImproperSingletonScore self) -> std::string"""
3066 return _IMP_atom.ImproperSingletonScore___repr__(self)
3071 return _object_cast_to_ImproperSingletonScore(o)
3073 ImproperSingletonScore_swigregister = _IMP_atom.ImproperSingletonScore_swigregister
3074 ImproperSingletonScore_swigregister(ImproperSingletonScore)
3077 """Proxy of C++ IMP::atom::CenterOfMass class."""
3079 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3081 def get_constraint(self):
3082 """get_constraint(CenterOfMass self) -> Constraint"""
3083 return _IMP_atom.CenterOfMass_get_constraint(self)
3087 """get_mass(CenterOfMass self) -> IMP::Float"""
3088 return _IMP_atom.CenterOfMass_get_mass(self)
3091 def get_coordinate(self, i):
3092 """get_coordinate(CenterOfMass self, int i) -> IMP::Float"""
3093 return _IMP_atom.CenterOfMass_get_coordinate(self, i)
3096 def get_coordinates(self):
3097 """get_coordinates(CenterOfMass self) -> Vector3D"""
3098 return _IMP_atom.CenterOfMass_get_coordinates(self)
3101 def __init__(self, *args):
3103 __init__(IMP::atom::CenterOfMass self) -> CenterOfMass
3104 __init__(IMP::atom::CenterOfMass self, Model m, ParticleIndex id) -> CenterOfMass
3105 __init__(IMP::atom::CenterOfMass self, _ParticleAdaptor d) -> CenterOfMass
3107 this = _IMP_atom.new_CenterOfMass(*args)
3109 self.this.append(this)
3110 except __builtin__.Exception:
3113 def show(self, *args):
3115 show(CenterOfMass self, _ostream out)
3116 show(CenterOfMass self)
3118 return _IMP_atom.CenterOfMass_show(self, *args)
3121 def setup_particle(*args):
3123 setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor members) -> CenterOfMass
3124 setup_particle(_ParticleAdaptor decorator, _ParticleIndexesAdaptor members) -> CenterOfMass
3125 setup_particle(Model m, ParticleIndex pi, Refiner refiner) -> CenterOfMass
3126 setup_particle(_ParticleAdaptor decorator, Refiner refiner) -> CenterOfMass
3128 return _IMP_atom.CenterOfMass_setup_particle(*args)
3130 setup_particle = staticmethod(setup_particle)
3132 def get_is_setup(*args):
3134 get_is_setup(_ParticleAdaptor p) -> bool
3135 get_is_setup(Model m, ParticleIndex pi) -> bool
3137 return _IMP_atom.CenterOfMass_get_is_setup(*args)
3139 get_is_setup = staticmethod(get_is_setup)
3141 def add_attribute(self, *args):
3143 add_attribute(CenterOfMass self, FloatKey k, IMP::Float v, bool opt)
3144 add_attribute(CenterOfMass self, FloatKey a0, IMP::Float a1)
3145 add_attribute(CenterOfMass self, IntKey a0, IMP::Int a1)
3146 add_attribute(CenterOfMass self, StringKey a0, IMP::String a1)
3147 add_attribute(CenterOfMass self, ParticleIndexKey a0, Particle a1)
3148 add_attribute(CenterOfMass self, ObjectKey a0, Object a1)
3150 return _IMP_atom.CenterOfMass_add_attribute(self, *args)
3153 def get_value(self, *args):
3155 get_value(CenterOfMass self, FloatKey a0) -> IMP::Float
3156 get_value(CenterOfMass self, IntKey a0) -> IMP::Int
3157 get_value(CenterOfMass self, StringKey a0) -> IMP::String
3158 get_value(CenterOfMass self, ParticleIndexKey a0) -> Particle
3159 get_value(CenterOfMass self, ObjectKey a0) -> Object
3161 return _IMP_atom.CenterOfMass_get_value(self, *args)
3164 def set_value(self, *args):
3166 set_value(CenterOfMass self, FloatKey a0, IMP::Float a1)
3167 set_value(CenterOfMass self, IntKey a0, IMP::Int a1)
3168 set_value(CenterOfMass self, StringKey a0, IMP::String a1)
3169 set_value(CenterOfMass self, ParticleIndexKey a0, Particle a1)
3170 set_value(CenterOfMass self, ObjectKey a0, Object a1)
3172 return _IMP_atom.CenterOfMass_set_value(self, *args)
3175 def remove_attribute(self, *args):
3177 remove_attribute(CenterOfMass self, FloatKey a0)
3178 remove_attribute(CenterOfMass self, IntKey a0)
3179 remove_attribute(CenterOfMass self, StringKey a0)
3180 remove_attribute(CenterOfMass self, ParticleIndexKey a0)
3181 remove_attribute(CenterOfMass self, ObjectKey a0)
3183 return _IMP_atom.CenterOfMass_remove_attribute(self, *args)
3186 def has_attribute(self, *args):
3188 has_attribute(CenterOfMass self, FloatKey a0) -> bool
3189 has_attribute(CenterOfMass self, IntKey a0) -> bool
3190 has_attribute(CenterOfMass self, StringKey a0) -> bool
3191 has_attribute(CenterOfMass self, ParticleIndexKey a0) -> bool
3192 has_attribute(CenterOfMass self, ObjectKey a0) -> bool
3194 return _IMP_atom.CenterOfMass_has_attribute(self, *args)
3197 def get_derivative(self, a0):
3198 """get_derivative(CenterOfMass self, FloatKey a0) -> double"""
3199 return _IMP_atom.CenterOfMass_get_derivative(self, a0)
3203 """get_name(CenterOfMass self) -> std::string"""
3204 return _IMP_atom.CenterOfMass_get_name(self)
3207 def clear_caches(self):
3208 """clear_caches(CenterOfMass self)"""
3209 return _IMP_atom.CenterOfMass_clear_caches(self)
3212 def set_name(self, a0):
3213 """set_name(CenterOfMass self, std::string a0)"""
3214 return _IMP_atom.CenterOfMass_set_name(self, a0)
3218 """set_check_level(CenterOfMass self, IMP::CheckLevel a0)"""
3219 return _IMP_atom.CenterOfMass_set_check_level(self, a0)
3222 def add_to_derivative(self, a0, a1, a2):
3223 """add_to_derivative(CenterOfMass self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3224 return _IMP_atom.CenterOfMass_add_to_derivative(self, a0, a1, a2)
3227 def set_is_optimized(self, a0, a1):
3228 """set_is_optimized(CenterOfMass self, FloatKey a0, bool a1)"""
3229 return _IMP_atom.CenterOfMass_set_is_optimized(self, a0, a1)
3232 def get_is_optimized(self, a0):
3233 """get_is_optimized(CenterOfMass self, FloatKey a0) -> bool"""
3234 return _IMP_atom.CenterOfMass_get_is_optimized(self, a0)
3238 """get_check_level(CenterOfMass self) -> IMP::CheckLevel"""
3239 return _IMP_atom.CenterOfMass_get_check_level(self)
3242 def __eq__(self, *args):
3244 __eq__(CenterOfMass self, CenterOfMass o) -> bool
3245 __eq__(CenterOfMass self, Particle d) -> bool
3247 return _IMP_atom.CenterOfMass___eq__(self, *args)
3250 def __ne__(self, *args):
3252 __ne__(CenterOfMass self, CenterOfMass o) -> bool
3253 __ne__(CenterOfMass self, Particle d) -> bool
3255 return _IMP_atom.CenterOfMass___ne__(self, *args)
3258 def __le__(self, *args):
3260 __le__(CenterOfMass self, CenterOfMass o) -> bool
3261 __le__(CenterOfMass self, Particle d) -> bool
3263 return _IMP_atom.CenterOfMass___le__(self, *args)
3266 def __lt__(self, *args):
3268 __lt__(CenterOfMass self, CenterOfMass o) -> bool
3269 __lt__(CenterOfMass self, Particle d) -> bool
3271 return _IMP_atom.CenterOfMass___lt__(self, *args)
3274 def __ge__(self, *args):
3276 __ge__(CenterOfMass self, CenterOfMass o) -> bool
3277 __ge__(CenterOfMass self, Particle d) -> bool
3279 return _IMP_atom.CenterOfMass___ge__(self, *args)
3282 def __gt__(self, *args):
3284 __gt__(CenterOfMass self, CenterOfMass o) -> bool
3285 __gt__(CenterOfMass self, Particle d) -> bool
3287 return _IMP_atom.CenterOfMass___gt__(self, *args)
3291 """__hash__(CenterOfMass self) -> std::size_t"""
3292 return _IMP_atom.CenterOfMass___hash__(self)
3296 """__str__(CenterOfMass self) -> std::string"""
3297 return _IMP_atom.CenterOfMass___str__(self)
3301 """__repr__(CenterOfMass self) -> std::string"""
3302 return _IMP_atom.CenterOfMass___repr__(self)
3304 __swig_destroy__ = _IMP_atom.delete_CenterOfMass
3305 __del__ =
lambda self:
None
3306 CenterOfMass_swigregister = _IMP_atom.CenterOfMass_swigregister
3307 CenterOfMass_swigregister(CenterOfMass)
3309 def CenterOfMass_setup_particle(*args):
3311 setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor members) -> CenterOfMass
3312 setup_particle(_ParticleAdaptor decorator, _ParticleIndexesAdaptor members) -> CenterOfMass
3313 setup_particle(Model m, ParticleIndex pi, Refiner refiner) -> CenterOfMass
3314 CenterOfMass_setup_particle(_ParticleAdaptor decorator, Refiner refiner) -> CenterOfMass
3316 return _IMP_atom.CenterOfMass_setup_particle(*args)
3318 def CenterOfMass_get_is_setup(*args):
3320 get_is_setup(_ParticleAdaptor p) -> bool
3321 CenterOfMass_get_is_setup(Model m, ParticleIndex pi) -> bool
3323 return _IMP_atom.CenterOfMass_get_is_setup(*args)
3326 """Proxy of C++ IMP::atom::CoverBond class."""
3328 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3331 """__init__(IMP::atom::CoverBond self) -> CoverBond"""
3332 this = _IMP_atom.new_CoverBond()
3334 self.this.append(this)
3335 except __builtin__.Exception:
3338 def do_get_inputs(self, m, pis):
3339 """do_get_inputs(CoverBond self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3340 return _IMP_atom.CoverBond_do_get_inputs(self, m, pis)
3343 def do_get_outputs(self, m, pis):
3344 """do_get_outputs(CoverBond self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3345 return _IMP_atom.CoverBond_do_get_outputs(self, m, pis)
3348 def get_version_info(self):
3349 """get_version_info(CoverBond self) -> VersionInfo"""
3350 return _IMP_atom.CoverBond_get_version_info(self)
3354 """__str__(CoverBond self) -> std::string"""
3355 return _IMP_atom.CoverBond___str__(self)
3359 """__repr__(CoverBond self) -> std::string"""
3360 return _IMP_atom.CoverBond___repr__(self)
3365 return _object_cast_to_CoverBond(o)
3367 CoverBond_swigregister = _IMP_atom.CoverBond_swigregister
3368 CoverBond_swigregister(CoverBond)
3371 """Proxy of C++ IMP::atom::Simulator class."""
3373 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3375 def __init__(self, *args):
3377 __init__(IMP::atom::Simulator self, Model m, std::string name, double wave_factor=1.0) -> Simulator
3378 __init__(IMP::atom::Simulator self, Model m, std::string name) -> Simulator
3379 __init__(IMP::atom::Simulator self, Model m) -> Simulator
3381 if self.__class__ == Simulator:
3385 this = _IMP_atom.new_Simulator(_self, *args)
3387 self.this.append(this)
3388 except __builtin__.Exception:
3391 if self.__class__ != Simulator:
3392 _director_objects.register(self)
3397 def simulate(self, time_in_fs):
3398 """simulate(Simulator self, double time_in_fs) -> double"""
3399 return _IMP_atom.Simulator_simulate(self, time_in_fs)
3402 def simulate_wave(self, time_in_fs, max_time_step_factor=10.0, base=1.5):
3404 simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0, double base=1.5) -> double
3405 simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0) -> double
3406 simulate_wave(Simulator self, double time_in_fs) -> double
3408 return _IMP_atom.Simulator_simulate_wave(self, time_in_fs, max_time_step_factor, base)
3411 def get_temperature(self):
3412 """get_temperature(Simulator self) -> double"""
3413 return _IMP_atom.Simulator_get_temperature(self)
3416 def set_temperature(self, d):
3417 """set_temperature(Simulator self, double d)"""
3418 return _IMP_atom.Simulator_set_temperature(self, d)
3421 def set_maximum_time_step(self, ts):
3422 """set_maximum_time_step(Simulator self, double ts)"""
3423 return _IMP_atom.Simulator_set_maximum_time_step(self, ts)
3426 def get_maximum_time_step(self):
3427 """get_maximum_time_step(Simulator self) -> double"""
3428 return _IMP_atom.Simulator_get_maximum_time_step(self)
3431 def get_last_time_step(self):
3432 """get_last_time_step(Simulator self) -> double"""
3433 return _IMP_atom.Simulator_get_last_time_step(self)
3436 def set_time_step(self, ts):
3437 """set_time_step(Simulator self, double ts)"""
3438 return _IMP_atom.Simulator_set_time_step(self, ts)
3442 """get_kt(Simulator self) -> double"""
3443 return _IMP_atom.Simulator_get_kt(self)
3446 def get_current_time(self):
3447 """get_current_time(Simulator self) -> double"""
3448 return _IMP_atom.Simulator_get_current_time(self)
3451 def set_current_time(self, ct):
3452 """set_current_time(Simulator self, double ct)"""
3453 return _IMP_atom.Simulator_set_current_time(self, ct)
3456 def get_simulation_particles(self):
3457 """get_simulation_particles(Simulator self) -> IMP::ParticlesTemp"""
3458 return _IMP_atom.Simulator_get_simulation_particles(self)
3461 def get_simulation_particle_indexes(self):
3462 """get_simulation_particle_indexes(Simulator self) -> IMP::ParticleIndexes"""
3463 return _IMP_atom.Simulator_get_simulation_particle_indexes(self)
3466 def remove_particle(self, d):
3467 """remove_particle(Simulator self, Particle d)"""
3468 return _IMP_atom.Simulator_remove_particle(self, d)
3471 def remove_particles(self, d):
3472 """remove_particles(Simulator self, IMP::Particles const & d)"""
3473 return _IMP_atom.Simulator_remove_particles(self, d)
3476 def set_particles(self, ps):
3477 """set_particles(Simulator self, IMP::Particles const & ps)"""
3478 return _IMP_atom.Simulator_set_particles(self, ps)
3481 def set_particles_order(self, objs):
3482 """set_particles_order(Simulator self, IMP::Particles const & objs)"""
3483 return _IMP_atom.Simulator_set_particles_order(self, objs)
3487 """add_particle(Simulator self, Particle obj) -> unsigned int"""
3488 return _IMP_atom.Simulator_add_particle(self, obj)
3492 """add_particles(Simulator self, IMP::Particles const & objs)"""
3493 return _IMP_atom.Simulator_add_particles(self, objs)
3496 def clear_particles(self):
3497 """clear_particles(Simulator self)"""
3498 return _IMP_atom.Simulator_clear_particles(self)
3501 def get_number_of_particles(self):
3502 """get_number_of_particles(Simulator self) -> unsigned int"""
3503 return _IMP_atom.Simulator_get_number_of_particles(self)
3506 def get_has_particles(self):
3507 """get_has_particles(Simulator self) -> bool"""
3508 return _IMP_atom.Simulator_get_has_particles(self)
3511 def get_particle(self, i):
3512 """get_particle(Simulator self, unsigned int i) -> Particle"""
3513 return _IMP_atom.Simulator_get_particle(self, i)
3517 """get_particles(Simulator self) -> IMP::Particles"""
3518 return _IMP_atom.Simulator_get_particles(self)
3521 def reserve_particles(self, sz):
3522 """reserve_particles(Simulator self, unsigned int sz)"""
3523 return _IMP_atom.Simulator_reserve_particles(self, sz)
3526 def do_optimize(self, max_steps):
3527 """do_optimize(Simulator self, unsigned int max_steps) -> IMP::Float"""
3528 return _IMP_atom.Simulator_do_optimize(self, max_steps)
3531 def setup(self, arg0):
3532 """setup(Simulator self, IMP::ParticleIndexes const & arg0)"""
3533 return _IMP_atom.Simulator_setup(self, arg0)
3536 def do_step(self, sc, dt):
3537 """do_step(Simulator self, IMP::ParticleIndexes const & sc, double dt) -> double"""
3538 return _IMP_atom.Simulator_do_step(self, sc, dt)
3541 def get_is_simulation_particle(self, p):
3542 """get_is_simulation_particle(Simulator self, ParticleIndex p) -> bool"""
3543 return _IMP_atom.Simulator_get_is_simulation_particle(self, p)
3546 def do_simulate(self, time):
3547 """do_simulate(Simulator self, double time) -> double"""
3548 return _IMP_atom.Simulator_do_simulate(self, time)
3551 def do_simulate_wave(self, time_in_fs, max_time_step_factor=10.0, base=1.5):
3553 do_simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0, double base=1.5) -> double
3554 do_simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0) -> double
3555 do_simulate_wave(Simulator self, double time_in_fs) -> double
3557 return _IMP_atom.Simulator_do_simulate_wave(self, time_in_fs, max_time_step_factor, base)
3561 """__str__(Simulator self) -> std::string"""
3562 return _IMP_atom.Simulator___str__(self)
3566 """__repr__(Simulator self) -> std::string"""
3567 return _IMP_atom.Simulator___repr__(self)
3572 return _object_cast_to_Simulator(o)
3575 def get_type_name(self):
3576 return self.__class__.__name__
3577 def do_show(self, out):
3579 def get_version_info(self):
3580 if"IMP::atom" ==
"IMP":
3581 return VersionInfo(self.__module__,
3582 __import__(self.__module__).get_module_version())
3585 __import__(self.__module__).get_module_version())
3588 return _object_cast_to_Simulator(o)
3590 __swig_destroy__ = _IMP_atom.delete_Simulator
3591 __del__ =
lambda self:
None
3592 def __disown__(self):
3594 _IMP_atom.disown_Simulator(self)
3595 return weakref_proxy(self)
3597 def do_destroy(self):
3598 """do_destroy(Simulator self)"""
3599 return _IMP_atom.Simulator_do_destroy(self)
3602 def handle_set_has_required_score_states(self, arg0):
3603 """handle_set_has_required_score_states(Simulator self, bool arg0)"""
3604 return _IMP_atom.Simulator_handle_set_has_required_score_states(self, arg0)
3607 def do_get_inputs(self):
3608 """do_get_inputs(Simulator self) -> IMP::ModelObjectsTemp"""
3609 return _IMP_atom.Simulator_do_get_inputs(self)
3612 def do_get_outputs(self):
3613 """do_get_outputs(Simulator self) -> IMP::ModelObjectsTemp"""
3614 return _IMP_atom.Simulator_do_get_outputs(self)
3617 def do_get_interactions(self):
3618 """do_get_interactions(Simulator self) -> IMP::ModelObjectsTemps"""
3619 return _IMP_atom.Simulator_do_get_interactions(self)
3621 Simulator_swigregister = _IMP_atom.Simulator_swigregister
3622 Simulator_swigregister(Simulator)
3624 IMP_ATOM_DEFAULT_BD_RANDOM_POOL_SIZE = _IMP_atom.IMP_ATOM_DEFAULT_BD_RANDOM_POOL_SIZE
3625 class BrownianDynamics(Simulator):
3626 """Proxy of C++ IMP::atom::BrownianDynamics class."""
3628 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3630 def __init__(self, *args):
3632 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name, double wave_factor=1.0, unsigned int random_pool_size=10000) -> BrownianDynamics
3633 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name, double wave_factor=1.0) -> BrownianDynamics
3634 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name) -> BrownianDynamics
3635 __init__(IMP::atom::BrownianDynamics self, Model m) -> BrownianDynamics
3637 this = _IMP_atom.new_BrownianDynamics(*args)
3639 self.this.append(this)
3640 except __builtin__.Exception:
3643 def set_maximum_move(self, ms_in_A):
3644 """set_maximum_move(BrownianDynamics self, double ms_in_A)"""
3645 return _IMP_atom.BrownianDynamics_set_maximum_move(self, ms_in_A)
3648 def set_use_stochastic_runge_kutta(self, tf):
3649 """set_use_stochastic_runge_kutta(BrownianDynamics self, bool tf)"""
3650 return _IMP_atom.BrownianDynamics_set_use_stochastic_runge_kutta(self, tf)
3653 def get_version_info(self):
3654 """get_version_info(BrownianDynamics self) -> VersionInfo"""
3655 return _IMP_atom.BrownianDynamics_get_version_info(self)
3659 """__str__(BrownianDynamics self) -> std::string"""
3660 return _IMP_atom.BrownianDynamics___str__(self)
3664 """__repr__(BrownianDynamics self) -> std::string"""
3665 return _IMP_atom.BrownianDynamics___repr__(self)
3670 return _object_cast_to_BrownianDynamics(o)
3672 BrownianDynamics_swigregister = _IMP_atom.BrownianDynamics_swigregister
3673 BrownianDynamics_swigregister(BrownianDynamics)
3677 """get_maximum_time_step_estimate(BrownianDynamics bd) -> double"""
3678 return _IMP_atom.get_maximum_time_step_estimate(bd)
3680 def get_harmonic_sigma(D, f):
3681 """get_harmonic_sigma(double D, double f) -> double"""
3682 return _IMP_atom.get_harmonic_sigma(D, f)
3683 class BrownianDynamicsTAMD(BrownianDynamics):
3684 """Proxy of C++ IMP::atom::BrownianDynamicsTAMD class."""
3686 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3688 def __init__(self, *args):
3690 __init__(IMP::atom::BrownianDynamicsTAMD self, Model m, std::string name, double wave_factor=1.0) -> BrownianDynamicsTAMD
3691 __init__(IMP::atom::BrownianDynamicsTAMD self, Model m, std::string name) -> BrownianDynamicsTAMD
3692 __init__(IMP::atom::BrownianDynamicsTAMD self, Model m) -> BrownianDynamicsTAMD
3694 this = _IMP_atom.new_BrownianDynamicsTAMD(*args)
3696 self.this.append(this)
3697 except __builtin__.Exception:
3701 """__str__(BrownianDynamicsTAMD self) -> std::string"""
3702 return _IMP_atom.BrownianDynamicsTAMD___str__(self)
3706 """__repr__(BrownianDynamicsTAMD self) -> std::string"""
3707 return _IMP_atom.BrownianDynamicsTAMD___repr__(self)
3712 return _object_cast_to_BrownianDynamicsTAMD(o)
3714 __swig_destroy__ = _IMP_atom.delete_BrownianDynamicsTAMD
3715 __del__ =
lambda self:
None
3716 BrownianDynamicsTAMD_swigregister = _IMP_atom.BrownianDynamicsTAMD_swigregister
3717 BrownianDynamicsTAMD_swigregister(BrownianDynamicsTAMD)
3720 """Proxy of C++ IMP::atom::Diffusion class."""
3722 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3724 def __init__(self, *args):
3726 __init__(IMP::atom::Diffusion self) -> Diffusion
3727 __init__(IMP::atom::Diffusion self, Model m, ParticleIndex id) -> Diffusion
3728 __init__(IMP::atom::Diffusion self, _ParticleAdaptor d) -> Diffusion
3730 this = _IMP_atom.new_Diffusion(*args)
3732 self.this.append(this)
3733 except __builtin__.Exception:
3736 def show(self, *args):
3738 show(Diffusion self, _ostream out)
3739 show(Diffusion self)
3741 return _IMP_atom.Diffusion_show(self, *args)
3744 def setup_particle(*args):
3746 setup_particle(Model m, ParticleIndex pi, IMP::Float D) -> Diffusion
3747 setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
3748 setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
3749 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
3750 setup_particle(Model m, ParticleIndex pi) -> Diffusion
3751 setup_particle(_ParticleAdaptor decorator) -> Diffusion
3753 return _IMP_atom.Diffusion_setup_particle(*args)
3755 setup_particle = staticmethod(setup_particle)
3757 def get_is_setup(*args):
3759 get_is_setup(_ParticleAdaptor p) -> bool
3760 get_is_setup(Model m, ParticleIndex p) -> bool
3762 return _IMP_atom.Diffusion_get_is_setup(*args)
3764 get_is_setup = staticmethod(get_is_setup)
3766 def set_diffusion_coefficient(self, d):
3767 """set_diffusion_coefficient(Diffusion self, double d)"""
3768 return _IMP_atom.Diffusion_set_diffusion_coefficient(self, d)
3772 """get_diffusion_coefficient(Diffusion self) -> double"""
3773 return _IMP_atom.Diffusion_get_diffusion_coefficient(self)
3776 def get_diffusion_coefficient_key():
3777 """get_diffusion_coefficient_key() -> FloatKey"""
3778 return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
3780 get_diffusion_coefficient_key = staticmethod(get_diffusion_coefficient_key)
3782 def add_attribute(self, *args):
3784 add_attribute(Diffusion self, FloatKey k, IMP::Float v, bool opt)
3785 add_attribute(Diffusion self, FloatKey a0, IMP::Float a1)
3786 add_attribute(Diffusion self, IntKey a0, IMP::Int a1)
3787 add_attribute(Diffusion self, StringKey a0, IMP::String a1)
3788 add_attribute(Diffusion self, ParticleIndexKey a0, Particle a1)
3789 add_attribute(Diffusion self, ObjectKey a0, Object a1)
3791 return _IMP_atom.Diffusion_add_attribute(self, *args)
3794 def get_value(self, *args):
3796 get_value(Diffusion self, FloatKey a0) -> IMP::Float
3797 get_value(Diffusion self, IntKey a0) -> IMP::Int
3798 get_value(Diffusion self, StringKey a0) -> IMP::String
3799 get_value(Diffusion self, ParticleIndexKey a0) -> Particle
3800 get_value(Diffusion self, ObjectKey a0) -> Object
3802 return _IMP_atom.Diffusion_get_value(self, *args)
3805 def set_value(self, *args):
3807 set_value(Diffusion self, FloatKey a0, IMP::Float a1)
3808 set_value(Diffusion self, IntKey a0, IMP::Int a1)
3809 set_value(Diffusion self, StringKey a0, IMP::String a1)
3810 set_value(Diffusion self, ParticleIndexKey a0, Particle a1)
3811 set_value(Diffusion self, ObjectKey a0, Object a1)
3813 return _IMP_atom.Diffusion_set_value(self, *args)
3816 def remove_attribute(self, *args):
3818 remove_attribute(Diffusion self, FloatKey a0)
3819 remove_attribute(Diffusion self, IntKey a0)
3820 remove_attribute(Diffusion self, StringKey a0)
3821 remove_attribute(Diffusion self, ParticleIndexKey a0)
3822 remove_attribute(Diffusion self, ObjectKey a0)
3824 return _IMP_atom.Diffusion_remove_attribute(self, *args)
3827 def has_attribute(self, *args):
3829 has_attribute(Diffusion self, FloatKey a0) -> bool
3830 has_attribute(Diffusion self, IntKey a0) -> bool
3831 has_attribute(Diffusion self, StringKey a0) -> bool
3832 has_attribute(Diffusion self, ParticleIndexKey a0) -> bool
3833 has_attribute(Diffusion self, ObjectKey a0) -> bool
3835 return _IMP_atom.Diffusion_has_attribute(self, *args)
3838 def get_derivative(self, a0):
3839 """get_derivative(Diffusion self, FloatKey a0) -> double"""
3840 return _IMP_atom.Diffusion_get_derivative(self, a0)
3844 """get_name(Diffusion self) -> std::string"""
3845 return _IMP_atom.Diffusion_get_name(self)
3848 def clear_caches(self):
3849 """clear_caches(Diffusion self)"""
3850 return _IMP_atom.Diffusion_clear_caches(self)
3853 def set_name(self, a0):
3854 """set_name(Diffusion self, std::string a0)"""
3855 return _IMP_atom.Diffusion_set_name(self, a0)
3859 """set_check_level(Diffusion self, IMP::CheckLevel a0)"""
3860 return _IMP_atom.Diffusion_set_check_level(self, a0)
3863 def add_to_derivative(self, a0, a1, a2):
3864 """add_to_derivative(Diffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3865 return _IMP_atom.Diffusion_add_to_derivative(self, a0, a1, a2)
3868 def set_is_optimized(self, a0, a1):
3869 """set_is_optimized(Diffusion self, FloatKey a0, bool a1)"""
3870 return _IMP_atom.Diffusion_set_is_optimized(self, a0, a1)
3873 def get_is_optimized(self, a0):
3874 """get_is_optimized(Diffusion self, FloatKey a0) -> bool"""
3875 return _IMP_atom.Diffusion_get_is_optimized(self, a0)
3879 """get_check_level(Diffusion self) -> IMP::CheckLevel"""
3880 return _IMP_atom.Diffusion_get_check_level(self)
3883 def __eq__(self, *args):
3885 __eq__(Diffusion self, Diffusion o) -> bool
3886 __eq__(Diffusion self, Particle d) -> bool
3888 return _IMP_atom.Diffusion___eq__(self, *args)
3891 def __ne__(self, *args):
3893 __ne__(Diffusion self, Diffusion o) -> bool
3894 __ne__(Diffusion self, Particle d) -> bool
3896 return _IMP_atom.Diffusion___ne__(self, *args)
3899 def __le__(self, *args):
3901 __le__(Diffusion self, Diffusion o) -> bool
3902 __le__(Diffusion self, Particle d) -> bool
3904 return _IMP_atom.Diffusion___le__(self, *args)
3907 def __lt__(self, *args):
3909 __lt__(Diffusion self, Diffusion o) -> bool
3910 __lt__(Diffusion self, Particle d) -> bool
3912 return _IMP_atom.Diffusion___lt__(self, *args)
3915 def __ge__(self, *args):
3917 __ge__(Diffusion self, Diffusion o) -> bool
3918 __ge__(Diffusion self, Particle d) -> bool
3920 return _IMP_atom.Diffusion___ge__(self, *args)
3923 def __gt__(self, *args):
3925 __gt__(Diffusion self, Diffusion o) -> bool
3926 __gt__(Diffusion self, Particle d) -> bool
3928 return _IMP_atom.Diffusion___gt__(self, *args)
3932 """__hash__(Diffusion self) -> std::size_t"""
3933 return _IMP_atom.Diffusion___hash__(self)
3937 """__str__(Diffusion self) -> std::string"""
3938 return _IMP_atom.Diffusion___str__(self)
3942 """__repr__(Diffusion self) -> std::string"""
3943 return _IMP_atom.Diffusion___repr__(self)
3945 __swig_destroy__ = _IMP_atom.delete_Diffusion
3946 __del__ =
lambda self:
None
3947 Diffusion_swigregister = _IMP_atom.Diffusion_swigregister
3948 Diffusion_swigregister(Diffusion)
3950 def Diffusion_setup_particle(*args):
3952 setup_particle(Model m, ParticleIndex pi, IMP::Float D) -> Diffusion
3953 setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
3954 setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
3955 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
3956 setup_particle(Model m, ParticleIndex pi) -> Diffusion
3957 Diffusion_setup_particle(_ParticleAdaptor decorator) -> Diffusion
3959 return _IMP_atom.Diffusion_setup_particle(*args)
3961 def Diffusion_get_is_setup(*args):
3963 get_is_setup(_ParticleAdaptor p) -> bool
3964 Diffusion_get_is_setup(Model m, ParticleIndex p) -> bool
3966 return _IMP_atom.Diffusion_get_is_setup(*args)
3968 def Diffusion_get_diffusion_coefficient_key():
3969 """Diffusion_get_diffusion_coefficient_key() -> FloatKey"""
3970 return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
3973 def get_diffusion_coefficient_from_cm2_per_second(din):
3974 """get_diffusion_coefficient_from_cm2_per_second(double din) -> double"""
3975 return _IMP_atom.get_diffusion_coefficient_from_cm2_per_second(din)
3976 class RigidBodyDiffusion(Diffusion):
3977 """Proxy of C++ IMP::atom::RigidBodyDiffusion class."""
3979 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3981 def __init__(self, *args):
3983 __init__(IMP::atom::RigidBodyDiffusion self) -> RigidBodyDiffusion
3984 __init__(IMP::atom::RigidBodyDiffusion self, Model m, ParticleIndex id) -> RigidBodyDiffusion
3985 __init__(IMP::atom::RigidBodyDiffusion self, _ParticleAdaptor d) -> RigidBodyDiffusion
3987 this = _IMP_atom.new_RigidBodyDiffusion(*args)
3989 self.this.append(this)
3990 except __builtin__.Exception:
3993 def show(self, *args):
3995 show(RigidBodyDiffusion self, _ostream out)
3996 show(RigidBodyDiffusion self)
3998 return _IMP_atom.RigidBodyDiffusion_show(self, *args)
4001 def setup_particle(*args):
4003 setup_particle(Model m, ParticleIndex pi) -> RigidBodyDiffusion
4004 setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
4006 return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
4008 setup_particle = staticmethod(setup_particle)
4011 """get_rotational_diffusion_coefficient(RigidBodyDiffusion self) -> double"""
4012 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient(self)
4015 def set_rotational_diffusion_coefficient(self, d):
4016 """set_rotational_diffusion_coefficient(RigidBodyDiffusion self, double d)"""
4017 return _IMP_atom.RigidBodyDiffusion_set_rotational_diffusion_coefficient(self, d)
4020 def get_is_setup(*args):
4022 get_is_setup(_ParticleAdaptor p) -> bool
4023 get_is_setup(Model m, ParticleIndex p) -> bool
4025 return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
4027 get_is_setup = staticmethod(get_is_setup)
4029 def get_rotational_diffusion_coefficient_key():
4030 """get_rotational_diffusion_coefficient_key() -> FloatKey"""
4031 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
4033 get_rotational_diffusion_coefficient_key = staticmethod(get_rotational_diffusion_coefficient_key)
4035 def add_attribute(self, *args):
4037 add_attribute(RigidBodyDiffusion self, FloatKey k, IMP::Float v, bool opt)
4038 add_attribute(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
4039 add_attribute(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
4040 add_attribute(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
4041 add_attribute(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
4042 add_attribute(RigidBodyDiffusion self, ObjectKey a0, Object a1)
4044 return _IMP_atom.RigidBodyDiffusion_add_attribute(self, *args)
4047 def get_value(self, *args):
4049 get_value(RigidBodyDiffusion self, FloatKey a0) -> IMP::Float
4050 get_value(RigidBodyDiffusion self, IntKey a0) -> IMP::Int
4051 get_value(RigidBodyDiffusion self, StringKey a0) -> IMP::String
4052 get_value(RigidBodyDiffusion self, ParticleIndexKey a0) -> Particle
4053 get_value(RigidBodyDiffusion self, ObjectKey a0) -> Object
4055 return _IMP_atom.RigidBodyDiffusion_get_value(self, *args)
4058 def set_value(self, *args):
4060 set_value(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
4061 set_value(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
4062 set_value(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
4063 set_value(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
4064 set_value(RigidBodyDiffusion self, ObjectKey a0, Object a1)
4066 return _IMP_atom.RigidBodyDiffusion_set_value(self, *args)
4069 def remove_attribute(self, *args):
4071 remove_attribute(RigidBodyDiffusion self, FloatKey a0)
4072 remove_attribute(RigidBodyDiffusion self, IntKey a0)
4073 remove_attribute(RigidBodyDiffusion self, StringKey a0)
4074 remove_attribute(RigidBodyDiffusion self, ParticleIndexKey a0)
4075 remove_attribute(RigidBodyDiffusion self, ObjectKey a0)
4077 return _IMP_atom.RigidBodyDiffusion_remove_attribute(self, *args)
4080 def has_attribute(self, *args):
4082 has_attribute(RigidBodyDiffusion self, FloatKey a0) -> bool
4083 has_attribute(RigidBodyDiffusion self, IntKey a0) -> bool
4084 has_attribute(RigidBodyDiffusion self, StringKey a0) -> bool
4085 has_attribute(RigidBodyDiffusion self, ParticleIndexKey a0) -> bool
4086 has_attribute(RigidBodyDiffusion self, ObjectKey a0) -> bool
4088 return _IMP_atom.RigidBodyDiffusion_has_attribute(self, *args)
4091 def get_derivative(self, a0):
4092 """get_derivative(RigidBodyDiffusion self, FloatKey a0) -> double"""
4093 return _IMP_atom.RigidBodyDiffusion_get_derivative(self, a0)
4097 """get_name(RigidBodyDiffusion self) -> std::string"""
4098 return _IMP_atom.RigidBodyDiffusion_get_name(self)
4101 def clear_caches(self):
4102 """clear_caches(RigidBodyDiffusion self)"""
4103 return _IMP_atom.RigidBodyDiffusion_clear_caches(self)
4106 def set_name(self, a0):
4107 """set_name(RigidBodyDiffusion self, std::string a0)"""
4108 return _IMP_atom.RigidBodyDiffusion_set_name(self, a0)
4112 """set_check_level(RigidBodyDiffusion self, IMP::CheckLevel a0)"""
4113 return _IMP_atom.RigidBodyDiffusion_set_check_level(self, a0)
4116 def add_to_derivative(self, a0, a1, a2):
4117 """add_to_derivative(RigidBodyDiffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4118 return _IMP_atom.RigidBodyDiffusion_add_to_derivative(self, a0, a1, a2)
4121 def set_is_optimized(self, a0, a1):
4122 """set_is_optimized(RigidBodyDiffusion self, FloatKey a0, bool a1)"""
4123 return _IMP_atom.RigidBodyDiffusion_set_is_optimized(self, a0, a1)
4126 def get_is_optimized(self, a0):
4127 """get_is_optimized(RigidBodyDiffusion self, FloatKey a0) -> bool"""
4128 return _IMP_atom.RigidBodyDiffusion_get_is_optimized(self, a0)
4132 """get_check_level(RigidBodyDiffusion self) -> IMP::CheckLevel"""
4133 return _IMP_atom.RigidBodyDiffusion_get_check_level(self)
4136 def __eq__(self, *args):
4138 __eq__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4139 __eq__(RigidBodyDiffusion self, Particle d) -> bool
4141 return _IMP_atom.RigidBodyDiffusion___eq__(self, *args)
4144 def __ne__(self, *args):
4146 __ne__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4147 __ne__(RigidBodyDiffusion self, Particle d) -> bool
4149 return _IMP_atom.RigidBodyDiffusion___ne__(self, *args)
4152 def __le__(self, *args):
4154 __le__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4155 __le__(RigidBodyDiffusion self, Particle d) -> bool
4157 return _IMP_atom.RigidBodyDiffusion___le__(self, *args)
4160 def __lt__(self, *args):
4162 __lt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4163 __lt__(RigidBodyDiffusion self, Particle d) -> bool
4165 return _IMP_atom.RigidBodyDiffusion___lt__(self, *args)
4168 def __ge__(self, *args):
4170 __ge__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4171 __ge__(RigidBodyDiffusion self, Particle d) -> bool
4173 return _IMP_atom.RigidBodyDiffusion___ge__(self, *args)
4176 def __gt__(self, *args):
4178 __gt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4179 __gt__(RigidBodyDiffusion self, Particle d) -> bool
4181 return _IMP_atom.RigidBodyDiffusion___gt__(self, *args)
4185 """__hash__(RigidBodyDiffusion self) -> std::size_t"""
4186 return _IMP_atom.RigidBodyDiffusion___hash__(self)
4190 """__str__(RigidBodyDiffusion self) -> std::string"""
4191 return _IMP_atom.RigidBodyDiffusion___str__(self)
4195 """__repr__(RigidBodyDiffusion self) -> std::string"""
4196 return _IMP_atom.RigidBodyDiffusion___repr__(self)
4198 __swig_destroy__ = _IMP_atom.delete_RigidBodyDiffusion
4199 __del__ =
lambda self:
None
4200 RigidBodyDiffusion_swigregister = _IMP_atom.RigidBodyDiffusion_swigregister
4201 RigidBodyDiffusion_swigregister(RigidBodyDiffusion)
4203 def RigidBodyDiffusion_setup_particle(*args):
4205 setup_particle(Model m, ParticleIndex pi) -> RigidBodyDiffusion
4206 RigidBodyDiffusion_setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
4208 return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
4210 def RigidBodyDiffusion_get_is_setup(*args):
4212 get_is_setup(_ParticleAdaptor p) -> bool
4213 RigidBodyDiffusion_get_is_setup(Model m, ParticleIndex p) -> bool
4215 return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
4217 def RigidBodyDiffusion_get_rotational_diffusion_coefficient_key():
4218 """RigidBodyDiffusion_get_rotational_diffusion_coefficient_key() -> FloatKey"""
4219 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
4222 """Proxy of C++ IMP::atom::TAMDParticle class."""
4224 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4226 def __init__(self, *args):
4228 __init__(IMP::atom::TAMDParticle self) -> TAMDParticle
4229 __init__(IMP::atom::TAMDParticle self, Model m, ParticleIndex id) -> TAMDParticle
4230 __init__(IMP::atom::TAMDParticle self, _ParticleAdaptor d) -> TAMDParticle
4232 this = _IMP_atom.new_TAMDParticle(*args)
4234 self.this.append(this)
4235 except __builtin__.Exception:
4238 def show(self, *args):
4240 show(TAMDParticle self, _ostream out)
4241 show(TAMDParticle self)
4243 return _IMP_atom.TAMDParticle_show(self, *args)
4246 def setup_particle(*args):
4248 setup_particle(Model m, ParticleIndex pi, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4249 setup_particle(_ParticleAdaptor decorator, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4250 setup_particle(Model m, ParticleIndex pi, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4251 setup_particle(_ParticleAdaptor decorator, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4253 return _IMP_atom.TAMDParticle_setup_particle(*args)
4255 setup_particle = staticmethod(setup_particle)
4257 def get_is_setup(*args):
4259 get_is_setup(_ParticleAdaptor p) -> bool
4260 get_is_setup(Model m, ParticleIndex p) -> bool
4262 return _IMP_atom.TAMDParticle_get_is_setup(*args)
4264 get_is_setup = staticmethod(get_is_setup)
4266 def get_reference_particle_index(self):
4267 """get_reference_particle_index(TAMDParticle self) -> ParticleIndex"""
4268 return _IMP_atom.TAMDParticle_get_reference_particle_index(self)
4271 def set_temperature_scale_factor(self, tsf):
4272 """set_temperature_scale_factor(TAMDParticle self, float tsf)"""
4273 return _IMP_atom.TAMDParticle_set_temperature_scale_factor(self, tsf)
4276 def get_temperature_scale_factor(self):
4277 """get_temperature_scale_factor(TAMDParticle self) -> double"""
4278 return _IMP_atom.TAMDParticle_get_temperature_scale_factor(self)
4281 def set_friction_scale_factor(self, tsf):
4282 """set_friction_scale_factor(TAMDParticle self, float tsf)"""
4283 return _IMP_atom.TAMDParticle_set_friction_scale_factor(self, tsf)
4286 def get_friction_scale_factor(self):
4287 """get_friction_scale_factor(TAMDParticle self) -> double"""
4288 return _IMP_atom.TAMDParticle_get_friction_scale_factor(self)
4291 def update_coordinates_from_ref(self):
4292 """update_coordinates_from_ref(TAMDParticle self)"""
4293 return _IMP_atom.TAMDParticle_update_coordinates_from_ref(self)
4296 def get_temperature_scale_factor_key():
4297 """get_temperature_scale_factor_key() -> FloatKey"""
4298 return _IMP_atom.TAMDParticle_get_temperature_scale_factor_key()
4300 get_temperature_scale_factor_key = staticmethod(get_temperature_scale_factor_key)
4302 def get_friction_scale_factor_key():
4303 """get_friction_scale_factor_key() -> FloatKey"""
4304 return _IMP_atom.TAMDParticle_get_friction_scale_factor_key()
4306 get_friction_scale_factor_key = staticmethod(get_friction_scale_factor_key)
4308 def get_reference_particle_index_key():
4309 """get_reference_particle_index_key() -> ParticleIndexKey"""
4310 return _IMP_atom.TAMDParticle_get_reference_particle_index_key()
4312 get_reference_particle_index_key = staticmethod(get_reference_particle_index_key)
4314 def add_attribute(self, *args):
4316 add_attribute(TAMDParticle self, FloatKey k, IMP::Float v, bool opt)
4317 add_attribute(TAMDParticle self, FloatKey a0, IMP::Float a1)
4318 add_attribute(TAMDParticle self, IntKey a0, IMP::Int a1)
4319 add_attribute(TAMDParticle self, StringKey a0, IMP::String a1)
4320 add_attribute(TAMDParticle self, ParticleIndexKey a0, Particle a1)
4321 add_attribute(TAMDParticle self, ObjectKey a0, Object a1)
4323 return _IMP_atom.TAMDParticle_add_attribute(self, *args)
4326 def get_value(self, *args):
4328 get_value(TAMDParticle self, FloatKey a0) -> IMP::Float
4329 get_value(TAMDParticle self, IntKey a0) -> IMP::Int
4330 get_value(TAMDParticle self, StringKey a0) -> IMP::String
4331 get_value(TAMDParticle self, ParticleIndexKey a0) -> Particle
4332 get_value(TAMDParticle self, ObjectKey a0) -> Object
4334 return _IMP_atom.TAMDParticle_get_value(self, *args)
4337 def set_value(self, *args):
4339 set_value(TAMDParticle self, FloatKey a0, IMP::Float a1)
4340 set_value(TAMDParticle self, IntKey a0, IMP::Int a1)
4341 set_value(TAMDParticle self, StringKey a0, IMP::String a1)
4342 set_value(TAMDParticle self, ParticleIndexKey a0, Particle a1)
4343 set_value(TAMDParticle self, ObjectKey a0, Object a1)
4345 return _IMP_atom.TAMDParticle_set_value(self, *args)
4348 def remove_attribute(self, *args):
4350 remove_attribute(TAMDParticle self, FloatKey a0)
4351 remove_attribute(TAMDParticle self, IntKey a0)
4352 remove_attribute(TAMDParticle self, StringKey a0)
4353 remove_attribute(TAMDParticle self, ParticleIndexKey a0)
4354 remove_attribute(TAMDParticle self, ObjectKey a0)
4356 return _IMP_atom.TAMDParticle_remove_attribute(self, *args)
4359 def has_attribute(self, *args):
4361 has_attribute(TAMDParticle self, FloatKey a0) -> bool
4362 has_attribute(TAMDParticle self, IntKey a0) -> bool
4363 has_attribute(TAMDParticle self, StringKey a0) -> bool
4364 has_attribute(TAMDParticle self, ParticleIndexKey a0) -> bool
4365 has_attribute(TAMDParticle self, ObjectKey a0) -> bool
4367 return _IMP_atom.TAMDParticle_has_attribute(self, *args)
4370 def get_derivative(self, a0):
4371 """get_derivative(TAMDParticle self, FloatKey a0) -> double"""
4372 return _IMP_atom.TAMDParticle_get_derivative(self, a0)
4376 """get_name(TAMDParticle self) -> std::string"""
4377 return _IMP_atom.TAMDParticle_get_name(self)
4380 def clear_caches(self):
4381 """clear_caches(TAMDParticle self)"""
4382 return _IMP_atom.TAMDParticle_clear_caches(self)
4385 def set_name(self, a0):
4386 """set_name(TAMDParticle self, std::string a0)"""
4387 return _IMP_atom.TAMDParticle_set_name(self, a0)
4391 """set_check_level(TAMDParticle self, IMP::CheckLevel a0)"""
4392 return _IMP_atom.TAMDParticle_set_check_level(self, a0)
4395 def add_to_derivative(self, a0, a1, a2):
4396 """add_to_derivative(TAMDParticle self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4397 return _IMP_atom.TAMDParticle_add_to_derivative(self, a0, a1, a2)
4400 def set_is_optimized(self, a0, a1):
4401 """set_is_optimized(TAMDParticle self, FloatKey a0, bool a1)"""
4402 return _IMP_atom.TAMDParticle_set_is_optimized(self, a0, a1)
4405 def get_is_optimized(self, a0):
4406 """get_is_optimized(TAMDParticle self, FloatKey a0) -> bool"""
4407 return _IMP_atom.TAMDParticle_get_is_optimized(self, a0)
4411 """get_check_level(TAMDParticle self) -> IMP::CheckLevel"""
4412 return _IMP_atom.TAMDParticle_get_check_level(self)
4415 def __eq__(self, *args):
4417 __eq__(TAMDParticle self, TAMDParticle o) -> bool
4418 __eq__(TAMDParticle self, Particle d) -> bool
4420 return _IMP_atom.TAMDParticle___eq__(self, *args)
4423 def __ne__(self, *args):
4425 __ne__(TAMDParticle self, TAMDParticle o) -> bool
4426 __ne__(TAMDParticle self, Particle d) -> bool
4428 return _IMP_atom.TAMDParticle___ne__(self, *args)
4431 def __le__(self, *args):
4433 __le__(TAMDParticle self, TAMDParticle o) -> bool
4434 __le__(TAMDParticle self, Particle d) -> bool
4436 return _IMP_atom.TAMDParticle___le__(self, *args)
4439 def __lt__(self, *args):
4441 __lt__(TAMDParticle self, TAMDParticle o) -> bool
4442 __lt__(TAMDParticle self, Particle d) -> bool
4444 return _IMP_atom.TAMDParticle___lt__(self, *args)
4447 def __ge__(self, *args):
4449 __ge__(TAMDParticle self, TAMDParticle o) -> bool
4450 __ge__(TAMDParticle self, Particle d) -> bool
4452 return _IMP_atom.TAMDParticle___ge__(self, *args)
4455 def __gt__(self, *args):
4457 __gt__(TAMDParticle self, TAMDParticle o) -> bool
4458 __gt__(TAMDParticle self, Particle d) -> bool
4460 return _IMP_atom.TAMDParticle___gt__(self, *args)
4464 """__hash__(TAMDParticle self) -> std::size_t"""
4465 return _IMP_atom.TAMDParticle___hash__(self)
4469 """__str__(TAMDParticle self) -> std::string"""
4470 return _IMP_atom.TAMDParticle___str__(self)
4474 """__repr__(TAMDParticle self) -> std::string"""
4475 return _IMP_atom.TAMDParticle___repr__(self)
4477 __swig_destroy__ = _IMP_atom.delete_TAMDParticle
4478 __del__ =
lambda self:
None
4479 TAMDParticle_swigregister = _IMP_atom.TAMDParticle_swigregister
4480 TAMDParticle_swigregister(TAMDParticle)
4482 def TAMDParticle_setup_particle(*args):
4484 setup_particle(Model m, ParticleIndex pi, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4485 setup_particle(_ParticleAdaptor decorator, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4486 setup_particle(Model m, ParticleIndex pi, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4487 TAMDParticle_setup_particle(_ParticleAdaptor decorator, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4489 return _IMP_atom.TAMDParticle_setup_particle(*args)
4491 def TAMDParticle_get_is_setup(*args):
4493 get_is_setup(_ParticleAdaptor p) -> bool
4494 TAMDParticle_get_is_setup(Model m, ParticleIndex p) -> bool
4496 return _IMP_atom.TAMDParticle_get_is_setup(*args)
4498 def TAMDParticle_get_temperature_scale_factor_key():
4499 """TAMDParticle_get_temperature_scale_factor_key() -> FloatKey"""
4500 return _IMP_atom.TAMDParticle_get_temperature_scale_factor_key()
4502 def TAMDParticle_get_friction_scale_factor_key():
4503 """TAMDParticle_get_friction_scale_factor_key() -> FloatKey"""
4504 return _IMP_atom.TAMDParticle_get_friction_scale_factor_key()
4506 def TAMDParticle_get_reference_particle_index_key():
4507 """TAMDParticle_get_reference_particle_index_key() -> ParticleIndexKey"""
4508 return _IMP_atom.TAMDParticle_get_reference_particle_index_key()
4510 class Chain(Hierarchy):
4511 """Proxy of C++ IMP::atom::Chain class."""
4513 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4515 def __init__(self, *args):
4517 __init__(IMP::atom::Chain self) -> Chain
4518 __init__(IMP::atom::Chain self, Model m, ParticleIndex id) -> Chain
4519 __init__(IMP::atom::Chain self, _ParticleAdaptor d) -> Chain
4521 this = _IMP_atom.new_Chain(*args)
4523 self.this.append(this)
4524 except __builtin__.Exception:
4527 def show(self, *args):
4529 show(Chain self, _ostream out)
4532 return _IMP_atom.Chain_show(self, *args)
4535 def setup_particle(*args):
4537 setup_particle(Model m, ParticleIndex pi, std::string id) -> Chain
4538 setup_particle(_ParticleAdaptor decorator, std::string id) -> Chain
4539 setup_particle(Model m, ParticleIndex pi, char id) -> Chain
4540 setup_particle(_ParticleAdaptor decorator, char id) -> Chain
4541 setup_particle(Model m, ParticleIndex pi, Chain other) -> Chain
4542 setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
4544 return _IMP_atom.Chain_setup_particle(*args)
4546 setup_particle = staticmethod(setup_particle)
4548 def get_is_setup(*args):
4550 get_is_setup(_ParticleAdaptor p) -> bool
4551 get_is_setup(Model m, ParticleIndex pi) -> bool
4553 return _IMP_atom.Chain_get_is_setup(*args)
4555 get_is_setup = staticmethod(get_is_setup)
4558 """get_id(Chain self) -> std::string"""
4559 return _IMP_atom.Chain_get_id(self)
4562 def set_id(self, c):
4563 """set_id(Chain self, std::string c)"""
4564 return _IMP_atom.Chain_set_id(self, c)
4567 def get_sequence(self):
4568 """get_sequence(Chain self) -> std::string"""
4569 return _IMP_atom.Chain_get_sequence(self)
4572 def set_sequence(self, sequence):
4573 """set_sequence(Chain self, std::string sequence)"""
4574 return _IMP_atom.Chain_set_sequence(self, sequence)
4577 def get_chain_type(self):
4578 """get_chain_type(Chain self) -> ChainType"""
4579 return _IMP_atom.Chain_get_chain_type(self)
4582 def set_chain_type(self, t):
4583 """set_chain_type(Chain self, ChainType t)"""
4584 return _IMP_atom.Chain_set_chain_type(self, t)
4588 """get_id_key() -> StringKey"""
4589 return _IMP_atom.Chain_get_id_key()
4591 get_id_key = staticmethod(get_id_key)
4593 def get_sequence_key():
4594 """get_sequence_key() -> StringKey"""
4595 return _IMP_atom.Chain_get_sequence_key()
4597 get_sequence_key = staticmethod(get_sequence_key)
4599 def get_chain_type_key():
4600 """get_chain_type_key() -> IntKey"""
4601 return _IMP_atom.Chain_get_chain_type_key()
4603 get_chain_type_key = staticmethod(get_chain_type_key)
4605 def add_attribute(self, *args):
4607 add_attribute(Chain self, FloatKey k, IMP::Float v, bool opt)
4608 add_attribute(Chain self, FloatKey a0, IMP::Float a1)
4609 add_attribute(Chain self, IntKey a0, IMP::Int a1)
4610 add_attribute(Chain self, StringKey a0, IMP::String a1)
4611 add_attribute(Chain self, ParticleIndexKey a0, Particle a1)
4612 add_attribute(Chain self, ObjectKey a0, Object a1)
4614 return _IMP_atom.Chain_add_attribute(self, *args)
4617 def get_value(self, *args):
4619 get_value(Chain self, FloatKey a0) -> IMP::Float
4620 get_value(Chain self, IntKey a0) -> IMP::Int
4621 get_value(Chain self, StringKey a0) -> IMP::String
4622 get_value(Chain self, ParticleIndexKey a0) -> Particle
4623 get_value(Chain self, ObjectKey a0) -> Object
4625 return _IMP_atom.Chain_get_value(self, *args)
4628 def set_value(self, *args):
4630 set_value(Chain self, FloatKey a0, IMP::Float a1)
4631 set_value(Chain self, IntKey a0, IMP::Int a1)
4632 set_value(Chain self, StringKey a0, IMP::String a1)
4633 set_value(Chain self, ParticleIndexKey a0, Particle a1)
4634 set_value(Chain self, ObjectKey a0, Object a1)
4636 return _IMP_atom.Chain_set_value(self, *args)
4639 def remove_attribute(self, *args):
4641 remove_attribute(Chain self, FloatKey a0)
4642 remove_attribute(Chain self, IntKey a0)
4643 remove_attribute(Chain self, StringKey a0)
4644 remove_attribute(Chain self, ParticleIndexKey a0)
4645 remove_attribute(Chain self, ObjectKey a0)
4647 return _IMP_atom.Chain_remove_attribute(self, *args)
4650 def has_attribute(self, *args):
4652 has_attribute(Chain self, FloatKey a0) -> bool
4653 has_attribute(Chain self, IntKey a0) -> bool
4654 has_attribute(Chain self, StringKey a0) -> bool
4655 has_attribute(Chain self, ParticleIndexKey a0) -> bool
4656 has_attribute(Chain self, ObjectKey a0) -> bool
4658 return _IMP_atom.Chain_has_attribute(self, *args)
4661 def get_derivative(self, a0):
4662 """get_derivative(Chain self, FloatKey a0) -> double"""
4663 return _IMP_atom.Chain_get_derivative(self, a0)
4667 """get_name(Chain self) -> std::string"""
4668 return _IMP_atom.Chain_get_name(self)
4671 def clear_caches(self):
4672 """clear_caches(Chain self)"""
4673 return _IMP_atom.Chain_clear_caches(self)
4676 def set_name(self, a0):
4677 """set_name(Chain self, std::string a0)"""
4678 return _IMP_atom.Chain_set_name(self, a0)
4682 """set_check_level(Chain self, IMP::CheckLevel a0)"""
4683 return _IMP_atom.Chain_set_check_level(self, a0)
4686 def add_to_derivative(self, a0, a1, a2):
4687 """add_to_derivative(Chain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4688 return _IMP_atom.Chain_add_to_derivative(self, a0, a1, a2)
4691 def set_is_optimized(self, a0, a1):
4692 """set_is_optimized(Chain self, FloatKey a0, bool a1)"""
4693 return _IMP_atom.Chain_set_is_optimized(self, a0, a1)
4696 def get_is_optimized(self, a0):
4697 """get_is_optimized(Chain self, FloatKey a0) -> bool"""
4698 return _IMP_atom.Chain_get_is_optimized(self, a0)
4702 """get_check_level(Chain self) -> IMP::CheckLevel"""
4703 return _IMP_atom.Chain_get_check_level(self)
4706 def __eq__(self, *args):
4708 __eq__(Chain self, Chain o) -> bool
4709 __eq__(Chain self, Particle d) -> bool
4711 return _IMP_atom.Chain___eq__(self, *args)
4714 def __ne__(self, *args):
4716 __ne__(Chain self, Chain o) -> bool
4717 __ne__(Chain self, Particle d) -> bool
4719 return _IMP_atom.Chain___ne__(self, *args)
4722 def __le__(self, *args):
4724 __le__(Chain self, Chain o) -> bool
4725 __le__(Chain self, Particle d) -> bool
4727 return _IMP_atom.Chain___le__(self, *args)
4730 def __lt__(self, *args):
4732 __lt__(Chain self, Chain o) -> bool
4733 __lt__(Chain self, Particle d) -> bool
4735 return _IMP_atom.Chain___lt__(self, *args)
4738 def __ge__(self, *args):
4740 __ge__(Chain self, Chain o) -> bool
4741 __ge__(Chain self, Particle d) -> bool
4743 return _IMP_atom.Chain___ge__(self, *args)
4746 def __gt__(self, *args):
4748 __gt__(Chain self, Chain o) -> bool
4749 __gt__(Chain self, Particle d) -> bool
4751 return _IMP_atom.Chain___gt__(self, *args)
4755 """__hash__(Chain self) -> std::size_t"""
4756 return _IMP_atom.Chain___hash__(self)
4760 """__str__(Chain self) -> std::string"""
4761 return _IMP_atom.Chain___str__(self)
4765 """__repr__(Chain self) -> std::string"""
4766 return _IMP_atom.Chain___repr__(self)
4768 __swig_destroy__ = _IMP_atom.delete_Chain
4769 __del__ =
lambda self:
None
4770 Chain_swigregister = _IMP_atom.Chain_swigregister
4771 Chain_swigregister(Chain)
4772 cvar = _IMP_atom.cvar
4773 UnknownChainType = cvar.UnknownChainType
4774 DPolypeptide = cvar.DPolypeptide
4775 LPolypeptide = cvar.LPolypeptide
4776 Polydeoxyribonucleotide = cvar.Polydeoxyribonucleotide
4777 Polyribonucleotide = cvar.Polyribonucleotide
4778 DPolysaccharide = cvar.DPolysaccharide
4779 LPolysaccharide = cvar.LPolysaccharide
4780 Protein = cvar.Protein
4784 def Chain_setup_particle(*args):
4786 setup_particle(Model m, ParticleIndex pi, std::string id) -> Chain
4787 setup_particle(_ParticleAdaptor decorator, std::string id) -> Chain
4788 setup_particle(Model m, ParticleIndex pi, char id) -> Chain
4789 setup_particle(_ParticleAdaptor decorator, char id) -> Chain
4790 setup_particle(Model m, ParticleIndex pi, Chain other) -> Chain
4791 Chain_setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
4793 return _IMP_atom.Chain_setup_particle(*args)
4795 def Chain_get_is_setup(*args):
4797 get_is_setup(_ParticleAdaptor p) -> bool
4798 Chain_get_is_setup(Model m, ParticleIndex pi) -> bool
4800 return _IMP_atom.Chain_get_is_setup(*args)
4802 def Chain_get_id_key():
4803 """Chain_get_id_key() -> StringKey"""
4804 return _IMP_atom.Chain_get_id_key()
4806 def Chain_get_sequence_key():
4807 """Chain_get_sequence_key() -> StringKey"""
4808 return _IMP_atom.Chain_get_sequence_key()
4810 def Chain_get_chain_type_key():
4811 """Chain_get_chain_type_key() -> IntKey"""
4812 return _IMP_atom.Chain_get_chain_type_key()
4816 """get_chain(Hierarchy h) -> Chain"""
4817 return _IMP_atom.get_chain(h)
4820 """get_chain_id(Hierarchy h) -> std::string"""
4821 return _IMP_atom.get_chain_id(h)
4823 """Proxy of C++ IMP::atom::Charged class."""
4825 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4827 def __init__(self, *args):
4829 __init__(IMP::atom::Charged self) -> Charged
4830 __init__(IMP::atom::Charged self, Model m, ParticleIndex id) -> Charged
4831 __init__(IMP::atom::Charged self, _ParticleAdaptor d) -> Charged
4833 this = _IMP_atom.new_Charged(*args)
4835 self.this.append(this)
4836 except __builtin__.Exception:
4839 def show(self, *args):
4841 show(Charged self, _ostream out)
4844 return _IMP_atom.Charged_show(self, *args)
4847 def setup_particle(*args):
4849 setup_particle(Model m, ParticleIndex pi, IMP::Float charge) -> Charged
4850 setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
4851 setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
4852 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
4854 return _IMP_atom.Charged_setup_particle(*args)
4856 setup_particle = staticmethod(setup_particle)
4858 def get_charge(self):
4859 """get_charge(Charged self) -> IMP::Float"""
4860 return _IMP_atom.Charged_get_charge(self)
4863 def set_charge(self, t):
4864 """set_charge(Charged self, IMP::Float t)"""
4865 return _IMP_atom.Charged_set_charge(self, t)
4868 def get_is_setup(*args):
4870 get_is_setup(_ParticleAdaptor p) -> bool
4871 get_is_setup(Model m, ParticleIndex pi) -> bool
4873 return _IMP_atom.Charged_get_is_setup(*args)
4875 get_is_setup = staticmethod(get_is_setup)
4877 def get_charge_key():
4878 """get_charge_key() -> FloatKey"""
4879 return _IMP_atom.Charged_get_charge_key()
4881 get_charge_key = staticmethod(get_charge_key)
4883 def add_attribute(self, *args):
4885 add_attribute(Charged self, FloatKey k, IMP::Float v, bool opt)
4886 add_attribute(Charged self, FloatKey a0, IMP::Float a1)
4887 add_attribute(Charged self, IntKey a0, IMP::Int a1)
4888 add_attribute(Charged self, StringKey a0, IMP::String a1)
4889 add_attribute(Charged self, ParticleIndexKey a0, Particle a1)
4890 add_attribute(Charged self, ObjectKey a0, Object a1)
4892 return _IMP_atom.Charged_add_attribute(self, *args)
4895 def get_value(self, *args):
4897 get_value(Charged self, FloatKey a0) -> IMP::Float
4898 get_value(Charged self, IntKey a0) -> IMP::Int
4899 get_value(Charged self, StringKey a0) -> IMP::String
4900 get_value(Charged self, ParticleIndexKey a0) -> Particle
4901 get_value(Charged self, ObjectKey a0) -> Object
4903 return _IMP_atom.Charged_get_value(self, *args)
4906 def set_value(self, *args):
4908 set_value(Charged self, FloatKey a0, IMP::Float a1)
4909 set_value(Charged self, IntKey a0, IMP::Int a1)
4910 set_value(Charged self, StringKey a0, IMP::String a1)
4911 set_value(Charged self, ParticleIndexKey a0, Particle a1)
4912 set_value(Charged self, ObjectKey a0, Object a1)
4914 return _IMP_atom.Charged_set_value(self, *args)
4917 def remove_attribute(self, *args):
4919 remove_attribute(Charged self, FloatKey a0)
4920 remove_attribute(Charged self, IntKey a0)
4921 remove_attribute(Charged self, StringKey a0)
4922 remove_attribute(Charged self, ParticleIndexKey a0)
4923 remove_attribute(Charged self, ObjectKey a0)
4925 return _IMP_atom.Charged_remove_attribute(self, *args)
4928 def has_attribute(self, *args):
4930 has_attribute(Charged self, FloatKey a0) -> bool
4931 has_attribute(Charged self, IntKey a0) -> bool
4932 has_attribute(Charged self, StringKey a0) -> bool
4933 has_attribute(Charged self, ParticleIndexKey a0) -> bool
4934 has_attribute(Charged self, ObjectKey a0) -> bool
4936 return _IMP_atom.Charged_has_attribute(self, *args)
4939 def get_derivative(self, a0):
4940 """get_derivative(Charged self, FloatKey a0) -> double"""
4941 return _IMP_atom.Charged_get_derivative(self, a0)
4945 """get_name(Charged self) -> std::string"""
4946 return _IMP_atom.Charged_get_name(self)
4949 def clear_caches(self):
4950 """clear_caches(Charged self)"""
4951 return _IMP_atom.Charged_clear_caches(self)
4954 def set_name(self, a0):
4955 """set_name(Charged self, std::string a0)"""
4956 return _IMP_atom.Charged_set_name(self, a0)
4960 """set_check_level(Charged self, IMP::CheckLevel a0)"""
4961 return _IMP_atom.Charged_set_check_level(self, a0)
4964 def add_to_derivative(self, a0, a1, a2):
4965 """add_to_derivative(Charged self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4966 return _IMP_atom.Charged_add_to_derivative(self, a0, a1, a2)
4969 def set_is_optimized(self, a0, a1):
4970 """set_is_optimized(Charged self, FloatKey a0, bool a1)"""
4971 return _IMP_atom.Charged_set_is_optimized(self, a0, a1)
4974 def get_is_optimized(self, a0):
4975 """get_is_optimized(Charged self, FloatKey a0) -> bool"""
4976 return _IMP_atom.Charged_get_is_optimized(self, a0)
4980 """get_check_level(Charged self) -> IMP::CheckLevel"""
4981 return _IMP_atom.Charged_get_check_level(self)
4984 def __eq__(self, *args):
4986 __eq__(Charged self, Charged o) -> bool
4987 __eq__(Charged self, Particle d) -> bool
4989 return _IMP_atom.Charged___eq__(self, *args)
4992 def __ne__(self, *args):
4994 __ne__(Charged self, Charged o) -> bool
4995 __ne__(Charged self, Particle d) -> bool
4997 return _IMP_atom.Charged___ne__(self, *args)
5000 def __le__(self, *args):
5002 __le__(Charged self, Charged o) -> bool
5003 __le__(Charged self, Particle d) -> bool
5005 return _IMP_atom.Charged___le__(self, *args)
5008 def __lt__(self, *args):
5010 __lt__(Charged self, Charged o) -> bool
5011 __lt__(Charged self, Particle d) -> bool
5013 return _IMP_atom.Charged___lt__(self, *args)
5016 def __ge__(self, *args):
5018 __ge__(Charged self, Charged o) -> bool
5019 __ge__(Charged self, Particle d) -> bool
5021 return _IMP_atom.Charged___ge__(self, *args)
5024 def __gt__(self, *args):
5026 __gt__(Charged self, Charged o) -> bool
5027 __gt__(Charged self, Particle d) -> bool
5029 return _IMP_atom.Charged___gt__(self, *args)
5033 """__hash__(Charged self) -> std::size_t"""
5034 return _IMP_atom.Charged___hash__(self)
5038 """__str__(Charged self) -> std::string"""
5039 return _IMP_atom.Charged___str__(self)
5043 """__repr__(Charged self) -> std::string"""
5044 return _IMP_atom.Charged___repr__(self)
5046 __swig_destroy__ = _IMP_atom.delete_Charged
5047 __del__ =
lambda self:
None
5048 Charged_swigregister = _IMP_atom.Charged_swigregister
5049 Charged_swigregister(Charged)
5051 def Charged_setup_particle(*args):
5053 setup_particle(Model m, ParticleIndex pi, IMP::Float charge) -> Charged
5054 setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
5055 setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
5056 Charged_setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
5058 return _IMP_atom.Charged_setup_particle(*args)
5060 def Charged_get_is_setup(*args):
5062 get_is_setup(_ParticleAdaptor p) -> bool
5063 Charged_get_is_setup(Model m, ParticleIndex pi) -> bool
5065 return _IMP_atom.Charged_get_is_setup(*args)
5067 def Charged_get_charge_key():
5068 """Charged_get_charge_key() -> FloatKey"""
5069 return _IMP_atom.Charged_get_charge_key()
5072 """Proxy of C++ IMP::atom::CoulombPairScore class."""
5074 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5076 def __init__(self, f):
5077 """__init__(IMP::atom::CoulombPairScore self, SmoothingFunction f) -> CoulombPairScore"""
5078 this = _IMP_atom.new_CoulombPairScore(f)
5080 self.this.append(this)
5081 except __builtin__.Exception:
5084 def set_relative_dielectric(self, relative_dielectric):
5085 """set_relative_dielectric(CoulombPairScore self, double relative_dielectric)"""
5086 return _IMP_atom.CoulombPairScore_set_relative_dielectric(self, relative_dielectric)
5089 def get_relative_dielectric(self):
5090 """get_relative_dielectric(CoulombPairScore self) -> double"""
5091 return _IMP_atom.CoulombPairScore_get_relative_dielectric(self)
5094 def do_get_inputs(self, m, pis):
5095 """do_get_inputs(CoulombPairScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
5096 return _IMP_atom.CoulombPairScore_do_get_inputs(self, m, pis)
5099 def get_version_info(self):
5100 """get_version_info(CoulombPairScore self) -> VersionInfo"""
5101 return _IMP_atom.CoulombPairScore_get_version_info(self)
5105 """__str__(CoulombPairScore self) -> std::string"""
5106 return _IMP_atom.CoulombPairScore___str__(self)
5110 """__repr__(CoulombPairScore self) -> std::string"""
5111 return _IMP_atom.CoulombPairScore___repr__(self)
5116 return _object_cast_to_CoulombPairScore(o)
5118 CoulombPairScore_swigregister = _IMP_atom.CoulombPairScore_swigregister
5119 CoulombPairScore_swigregister(CoulombPairScore)
5121 class Domain(Hierarchy):
5122 """Proxy of C++ IMP::atom::Domain class."""
5124 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5126 def set_index_range(self, ir):
5127 """set_index_range(Domain self, IMP::IntRange ir)"""
5128 return _IMP_atom.Domain_set_index_range(self, ir)
5131 def get_index_range(self):
5132 """get_index_range(Domain self) -> IMP::IntRange"""
5133 return _IMP_atom.Domain_get_index_range(self)
5136 def __init__(self, *args):
5138 __init__(IMP::atom::Domain self) -> Domain
5139 __init__(IMP::atom::Domain self, Model m, ParticleIndex id) -> Domain
5140 __init__(IMP::atom::Domain self, _ParticleAdaptor d) -> Domain
5142 this = _IMP_atom.new_Domain(*args)
5144 self.this.append(this)
5145 except __builtin__.Exception:
5148 def get_is_setup(*args):
5150 get_is_setup(Model m, ParticleIndex pi) -> bool
5151 get_is_setup(_ParticleAdaptor p) -> bool
5153 return _IMP_atom.Domain_get_is_setup(*args)
5155 get_is_setup = staticmethod(get_is_setup)
5157 def show(self, *args):
5159 show(Domain self, _ostream out)
5162 return _IMP_atom.Domain_show(self, *args)
5165 def setup_particle(*args):
5167 setup_particle(Model m, ParticleIndex pi, Domain other) -> Domain
5168 setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
5169 setup_particle(Model m, ParticleIndex pi, IMP::IntRange residues) -> Domain
5170 setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
5172 return _IMP_atom.Domain_setup_particle(*args)
5174 setup_particle = staticmethod(setup_particle)
5176 def add_attribute(self, *args):
5178 add_attribute(Domain self, FloatKey k, IMP::Float v, bool opt)
5179 add_attribute(Domain self, FloatKey a0, IMP::Float a1)
5180 add_attribute(Domain self, IntKey a0, IMP::Int a1)
5181 add_attribute(Domain self, StringKey a0, IMP::String a1)
5182 add_attribute(Domain self, ParticleIndexKey a0, Particle a1)
5183 add_attribute(Domain self, ObjectKey a0, Object a1)
5185 return _IMP_atom.Domain_add_attribute(self, *args)
5188 def get_value(self, *args):
5190 get_value(Domain self, FloatKey a0) -> IMP::Float
5191 get_value(Domain self, IntKey a0) -> IMP::Int
5192 get_value(Domain self, StringKey a0) -> IMP::String
5193 get_value(Domain self, ParticleIndexKey a0) -> Particle
5194 get_value(Domain self, ObjectKey a0) -> Object
5196 return _IMP_atom.Domain_get_value(self, *args)
5199 def set_value(self, *args):
5201 set_value(Domain self, FloatKey a0, IMP::Float a1)
5202 set_value(Domain self, IntKey a0, IMP::Int a1)
5203 set_value(Domain self, StringKey a0, IMP::String a1)
5204 set_value(Domain self, ParticleIndexKey a0, Particle a1)
5205 set_value(Domain self, ObjectKey a0, Object a1)
5207 return _IMP_atom.Domain_set_value(self, *args)
5210 def remove_attribute(self, *args):
5212 remove_attribute(Domain self, FloatKey a0)
5213 remove_attribute(Domain self, IntKey a0)
5214 remove_attribute(Domain self, StringKey a0)
5215 remove_attribute(Domain self, ParticleIndexKey a0)
5216 remove_attribute(Domain self, ObjectKey a0)
5218 return _IMP_atom.Domain_remove_attribute(self, *args)
5221 def has_attribute(self, *args):
5223 has_attribute(Domain self, FloatKey a0) -> bool
5224 has_attribute(Domain self, IntKey a0) -> bool
5225 has_attribute(Domain self, StringKey a0) -> bool
5226 has_attribute(Domain self, ParticleIndexKey a0) -> bool
5227 has_attribute(Domain self, ObjectKey a0) -> bool
5229 return _IMP_atom.Domain_has_attribute(self, *args)
5232 def get_derivative(self, a0):
5233 """get_derivative(Domain self, FloatKey a0) -> double"""
5234 return _IMP_atom.Domain_get_derivative(self, a0)
5238 """get_name(Domain self) -> std::string"""
5239 return _IMP_atom.Domain_get_name(self)
5242 def clear_caches(self):
5243 """clear_caches(Domain self)"""
5244 return _IMP_atom.Domain_clear_caches(self)
5247 def set_name(self, a0):
5248 """set_name(Domain self, std::string a0)"""
5249 return _IMP_atom.Domain_set_name(self, a0)
5253 """set_check_level(Domain self, IMP::CheckLevel a0)"""
5254 return _IMP_atom.Domain_set_check_level(self, a0)
5257 def add_to_derivative(self, a0, a1, a2):
5258 """add_to_derivative(Domain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5259 return _IMP_atom.Domain_add_to_derivative(self, a0, a1, a2)
5262 def set_is_optimized(self, a0, a1):
5263 """set_is_optimized(Domain self, FloatKey a0, bool a1)"""
5264 return _IMP_atom.Domain_set_is_optimized(self, a0, a1)
5267 def get_is_optimized(self, a0):
5268 """get_is_optimized(Domain self, FloatKey a0) -> bool"""
5269 return _IMP_atom.Domain_get_is_optimized(self, a0)
5273 """get_check_level(Domain self) -> IMP::CheckLevel"""
5274 return _IMP_atom.Domain_get_check_level(self)
5277 def __eq__(self, *args):
5279 __eq__(Domain self, Domain o) -> bool
5280 __eq__(Domain self, Particle d) -> bool
5282 return _IMP_atom.Domain___eq__(self, *args)
5285 def __ne__(self, *args):
5287 __ne__(Domain self, Domain o) -> bool
5288 __ne__(Domain self, Particle d) -> bool
5290 return _IMP_atom.Domain___ne__(self, *args)
5293 def __le__(self, *args):
5295 __le__(Domain self, Domain o) -> bool
5296 __le__(Domain self, Particle d) -> bool
5298 return _IMP_atom.Domain___le__(self, *args)
5301 def __lt__(self, *args):
5303 __lt__(Domain self, Domain o) -> bool
5304 __lt__(Domain self, Particle d) -> bool
5306 return _IMP_atom.Domain___lt__(self, *args)
5309 def __ge__(self, *args):
5311 __ge__(Domain self, Domain o) -> bool
5312 __ge__(Domain self, Particle d) -> bool
5314 return _IMP_atom.Domain___ge__(self, *args)
5317 def __gt__(self, *args):
5319 __gt__(Domain self, Domain o) -> bool
5320 __gt__(Domain self, Particle d) -> bool
5322 return _IMP_atom.Domain___gt__(self, *args)
5326 """__hash__(Domain self) -> std::size_t"""
5327 return _IMP_atom.Domain___hash__(self)
5331 """__str__(Domain self) -> std::string"""
5332 return _IMP_atom.Domain___str__(self)
5336 """__repr__(Domain self) -> std::string"""
5337 return _IMP_atom.Domain___repr__(self)
5339 __swig_destroy__ = _IMP_atom.delete_Domain
5340 __del__ =
lambda self:
None
5341 Domain_swigregister = _IMP_atom.Domain_swigregister
5342 Domain_swigregister(Domain)
5344 def Domain_get_is_setup(*args):
5346 get_is_setup(Model m, ParticleIndex pi) -> bool
5347 Domain_get_is_setup(_ParticleAdaptor p) -> bool
5349 return _IMP_atom.Domain_get_is_setup(*args)
5351 def Domain_setup_particle(*args):
5353 setup_particle(Model m, ParticleIndex pi, Domain other) -> Domain
5354 setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
5355 setup_particle(Model m, ParticleIndex pi, IMP::IntRange residues) -> Domain
5356 Domain_setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
5358 return _IMP_atom.Domain_setup_particle(*args)
5361 """Proxy of C++ IMP::atom::LennardJones class."""
5363 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5365 def __init__(self, *args):
5367 __init__(IMP::atom::LennardJones self) -> LennardJones
5368 __init__(IMP::atom::LennardJones self, Model m, ParticleIndex id) -> LennardJones
5369 __init__(IMP::atom::LennardJones self, _ParticleAdaptor d) -> LennardJones
5371 this = _IMP_atom.new_LennardJones(*args)
5373 self.this.append(this)
5374 except __builtin__.Exception:
5377 def show(self, *args):
5379 show(LennardJones self, _ostream out)
5380 show(LennardJones self)
5382 return _IMP_atom.LennardJones_show(self, *args)
5385 def setup_particle(*args):
5387 setup_particle(Model m, ParticleIndex pi) -> LennardJones
5388 setup_particle(_ParticleAdaptor decorator) -> LennardJones
5389 setup_particle(Model m, ParticleIndex pi, IMP::Float well_depth) -> LennardJones
5390 setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
5392 return _IMP_atom.LennardJones_setup_particle(*args)
5394 setup_particle = staticmethod(setup_particle)
5396 def get_well_depth(self):
5397 """get_well_depth(LennardJones self) -> IMP::Float"""
5398 return _IMP_atom.LennardJones_get_well_depth(self)
5401 def set_well_depth(self, well_depth):
5402 """set_well_depth(LennardJones self, IMP::Float well_depth)"""
5403 return _IMP_atom.LennardJones_set_well_depth(self, well_depth)
5406 def get_is_setup(*args):
5408 get_is_setup(_ParticleAdaptor p) -> bool
5409 get_is_setup(Model m, ParticleIndex pi) -> bool
5411 return _IMP_atom.LennardJones_get_is_setup(*args)
5413 get_is_setup = staticmethod(get_is_setup)
5415 def get_well_depth_key():
5416 """get_well_depth_key() -> FloatKey"""
5417 return _IMP_atom.LennardJones_get_well_depth_key()
5419 get_well_depth_key = staticmethod(get_well_depth_key)
5421 def add_attribute(self, *args):
5423 add_attribute(LennardJones self, FloatKey k, IMP::Float v, bool opt)
5424 add_attribute(LennardJones self, FloatKey a0, IMP::Float a1)
5425 add_attribute(LennardJones self, IntKey a0, IMP::Int a1)
5426 add_attribute(LennardJones self, StringKey a0, IMP::String a1)
5427 add_attribute(LennardJones self, ParticleIndexKey a0, Particle a1)
5428 add_attribute(LennardJones self, ObjectKey a0, Object a1)
5430 return _IMP_atom.LennardJones_add_attribute(self, *args)
5433 def get_value(self, *args):
5435 get_value(LennardJones self, FloatKey a0) -> IMP::Float
5436 get_value(LennardJones self, IntKey a0) -> IMP::Int
5437 get_value(LennardJones self, StringKey a0) -> IMP::String
5438 get_value(LennardJones self, ParticleIndexKey a0) -> Particle
5439 get_value(LennardJones self, ObjectKey a0) -> Object
5441 return _IMP_atom.LennardJones_get_value(self, *args)
5444 def set_value(self, *args):
5446 set_value(LennardJones self, FloatKey a0, IMP::Float a1)
5447 set_value(LennardJones self, IntKey a0, IMP::Int a1)
5448 set_value(LennardJones self, StringKey a0, IMP::String a1)
5449 set_value(LennardJones self, ParticleIndexKey a0, Particle a1)
5450 set_value(LennardJones self, ObjectKey a0, Object a1)
5452 return _IMP_atom.LennardJones_set_value(self, *args)
5455 def remove_attribute(self, *args):
5457 remove_attribute(LennardJones self, FloatKey a0)
5458 remove_attribute(LennardJones self, IntKey a0)
5459 remove_attribute(LennardJones self, StringKey a0)
5460 remove_attribute(LennardJones self, ParticleIndexKey a0)
5461 remove_attribute(LennardJones self, ObjectKey a0)
5463 return _IMP_atom.LennardJones_remove_attribute(self, *args)
5466 def has_attribute(self, *args):
5468 has_attribute(LennardJones self, FloatKey a0) -> bool
5469 has_attribute(LennardJones self, IntKey a0) -> bool
5470 has_attribute(LennardJones self, StringKey a0) -> bool
5471 has_attribute(LennardJones self, ParticleIndexKey a0) -> bool
5472 has_attribute(LennardJones self, ObjectKey a0) -> bool
5474 return _IMP_atom.LennardJones_has_attribute(self, *args)
5477 def get_derivative(self, a0):
5478 """get_derivative(LennardJones self, FloatKey a0) -> double"""
5479 return _IMP_atom.LennardJones_get_derivative(self, a0)
5483 """get_name(LennardJones self) -> std::string"""
5484 return _IMP_atom.LennardJones_get_name(self)
5487 def clear_caches(self):
5488 """clear_caches(LennardJones self)"""
5489 return _IMP_atom.LennardJones_clear_caches(self)
5492 def set_name(self, a0):
5493 """set_name(LennardJones self, std::string a0)"""
5494 return _IMP_atom.LennardJones_set_name(self, a0)
5498 """set_check_level(LennardJones self, IMP::CheckLevel a0)"""
5499 return _IMP_atom.LennardJones_set_check_level(self, a0)
5502 def add_to_derivative(self, a0, a1, a2):
5503 """add_to_derivative(LennardJones self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5504 return _IMP_atom.LennardJones_add_to_derivative(self, a0, a1, a2)
5507 def set_is_optimized(self, a0, a1):
5508 """set_is_optimized(LennardJones self, FloatKey a0, bool a1)"""
5509 return _IMP_atom.LennardJones_set_is_optimized(self, a0, a1)
5512 def get_is_optimized(self, a0):
5513 """get_is_optimized(LennardJones self, FloatKey a0) -> bool"""
5514 return _IMP_atom.LennardJones_get_is_optimized(self, a0)
5518 """get_check_level(LennardJones self) -> IMP::CheckLevel"""
5519 return _IMP_atom.LennardJones_get_check_level(self)
5522 def __eq__(self, *args):
5524 __eq__(LennardJones self, LennardJones o) -> bool
5525 __eq__(LennardJones self, Particle d) -> bool
5527 return _IMP_atom.LennardJones___eq__(self, *args)
5530 def __ne__(self, *args):
5532 __ne__(LennardJones self, LennardJones o) -> bool
5533 __ne__(LennardJones self, Particle d) -> bool
5535 return _IMP_atom.LennardJones___ne__(self, *args)
5538 def __le__(self, *args):
5540 __le__(LennardJones self, LennardJones o) -> bool
5541 __le__(LennardJones self, Particle d) -> bool
5543 return _IMP_atom.LennardJones___le__(self, *args)
5546 def __lt__(self, *args):
5548 __lt__(LennardJones self, LennardJones o) -> bool
5549 __lt__(LennardJones self, Particle d) -> bool
5551 return _IMP_atom.LennardJones___lt__(self, *args)
5554 def __ge__(self, *args):
5556 __ge__(LennardJones self, LennardJones o) -> bool
5557 __ge__(LennardJones self, Particle d) -> bool
5559 return _IMP_atom.LennardJones___ge__(self, *args)
5562 def __gt__(self, *args):
5564 __gt__(LennardJones self, LennardJones o) -> bool
5565 __gt__(LennardJones self, Particle d) -> bool
5567 return _IMP_atom.LennardJones___gt__(self, *args)
5571 """__hash__(LennardJones self) -> std::size_t"""
5572 return _IMP_atom.LennardJones___hash__(self)
5576 """__str__(LennardJones self) -> std::string"""
5577 return _IMP_atom.LennardJones___str__(self)
5581 """__repr__(LennardJones self) -> std::string"""
5582 return _IMP_atom.LennardJones___repr__(self)
5584 __swig_destroy__ = _IMP_atom.delete_LennardJones
5585 __del__ =
lambda self:
None
5586 LennardJones_swigregister = _IMP_atom.LennardJones_swigregister
5587 LennardJones_swigregister(LennardJones)
5589 def LennardJones_setup_particle(*args):
5591 setup_particle(Model m, ParticleIndex pi) -> LennardJones
5592 setup_particle(_ParticleAdaptor decorator) -> LennardJones
5593 setup_particle(Model m, ParticleIndex pi, IMP::Float well_depth) -> LennardJones
5594 LennardJones_setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
5596 return _IMP_atom.LennardJones_setup_particle(*args)
5598 def LennardJones_get_is_setup(*args):
5600 get_is_setup(_ParticleAdaptor p) -> bool
5601 LennardJones_get_is_setup(Model m, ParticleIndex pi) -> bool
5603 return _IMP_atom.LennardJones_get_is_setup(*args)
5605 def LennardJones_get_well_depth_key():
5606 """LennardJones_get_well_depth_key() -> FloatKey"""
5607 return _IMP_atom.LennardJones_get_well_depth_key()
5610 """Proxy of C++ IMP::atom::LennardJonesPairScore class."""
5612 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5614 def __init__(self, f):
5615 """__init__(IMP::atom::LennardJonesPairScore self, SmoothingFunction f) -> LennardJonesPairScore"""
5616 this = _IMP_atom.new_LennardJonesPairScore(f)
5618 self.this.append(this)
5619 except __builtin__.Exception:
5622 def set_repulsive_weight(self, repulsive_weight):
5623 """set_repulsive_weight(LennardJonesPairScore self, double repulsive_weight)"""
5624 return _IMP_atom.LennardJonesPairScore_set_repulsive_weight(self, repulsive_weight)
5627 def get_repulsive_weight(self):
5628 """get_repulsive_weight(LennardJonesPairScore self) -> double"""
5629 return _IMP_atom.LennardJonesPairScore_get_repulsive_weight(self)
5632 def set_attractive_weight(self, attractive_weight):
5633 """set_attractive_weight(LennardJonesPairScore self, double attractive_weight)"""
5634 return _IMP_atom.LennardJonesPairScore_set_attractive_weight(self, attractive_weight)
5637 def get_attractive_weight(self):
5638 """get_attractive_weight(LennardJonesPairScore self) -> double"""
5639 return _IMP_atom.LennardJonesPairScore_get_attractive_weight(self)
5642 def do_get_inputs(self, m, pis):
5643 """do_get_inputs(LennardJonesPairScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
5644 return _IMP_atom.LennardJonesPairScore_do_get_inputs(self, m, pis)
5647 def get_version_info(self):
5648 """get_version_info(LennardJonesPairScore self) -> VersionInfo"""
5649 return _IMP_atom.LennardJonesPairScore_get_version_info(self)
5653 """__str__(LennardJonesPairScore self) -> std::string"""
5654 return _IMP_atom.LennardJonesPairScore___str__(self)
5658 """__repr__(LennardJonesPairScore self) -> std::string"""
5659 return _IMP_atom.LennardJonesPairScore___repr__(self)
5664 return _object_cast_to_LennardJonesPairScore(o)
5666 LennardJonesPairScore_swigregister = _IMP_atom.LennardJonesPairScore_swigregister
5667 LennardJonesPairScore_swigregister(LennardJonesPairScore)
5670 """Proxy of C++ IMP::atom::LinearVelocity class."""
5672 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5674 def get_velocity_key(i):
5675 """get_velocity_key(unsigned int i) -> FloatKey"""
5676 return _IMP_atom.LinearVelocity_get_velocity_key(i)
5678 get_velocity_key = staticmethod(get_velocity_key)
5680 def __init__(self, *args):
5682 __init__(IMP::atom::LinearVelocity self) -> LinearVelocity
5683 __init__(IMP::atom::LinearVelocity self, Model m, ParticleIndex id) -> LinearVelocity
5684 __init__(IMP::atom::LinearVelocity self, _ParticleAdaptor d) -> LinearVelocity
5686 this = _IMP_atom.new_LinearVelocity(*args)
5688 self.this.append(this)
5689 except __builtin__.Exception:
5692 def get_is_setup(*args):
5694 get_is_setup(Model m, ParticleIndex pi) -> bool
5695 get_is_setup(_ParticleAdaptor p) -> bool
5697 return _IMP_atom.LinearVelocity_get_is_setup(*args)
5699 get_is_setup = staticmethod(get_is_setup)
5701 def show(self, *args):
5703 show(LinearVelocity self, _ostream out)
5704 show(LinearVelocity self)
5706 return _IMP_atom.LinearVelocity_show(self, *args)
5709 def setup_particle(*args):
5711 setup_particle(Model m, ParticleIndex pi) -> LinearVelocity
5712 setup_particle(_ParticleAdaptor decorator) -> LinearVelocity
5713 setup_particle(Model m, ParticleIndex pi, Vector3D v) -> LinearVelocity
5714 setup_particle(_ParticleAdaptor decorator, Vector3D v) -> LinearVelocity
5716 return _IMP_atom.LinearVelocity_setup_particle(*args)
5718 setup_particle = staticmethod(setup_particle)
5720 def set_velocity(self, v):
5721 """set_velocity(LinearVelocity self, Vector3D v)"""
5722 return _IMP_atom.LinearVelocity_set_velocity(self, v)
5725 def get_velocity(self):
5726 """get_velocity(LinearVelocity self) -> Vector3D"""
5727 return _IMP_atom.LinearVelocity_get_velocity(self)
5730 def add_attribute(self, *args):
5732 add_attribute(LinearVelocity self, FloatKey k, IMP::Float v, bool opt)
5733 add_attribute(LinearVelocity self, FloatKey a0, IMP::Float a1)
5734 add_attribute(LinearVelocity self, IntKey a0, IMP::Int a1)
5735 add_attribute(LinearVelocity self, StringKey a0, IMP::String a1)
5736 add_attribute(LinearVelocity self, ParticleIndexKey a0, Particle a1)
5737 add_attribute(LinearVelocity self, ObjectKey a0, Object a1)
5739 return _IMP_atom.LinearVelocity_add_attribute(self, *args)
5742 def get_value(self, *args):
5744 get_value(LinearVelocity self, FloatKey a0) -> IMP::Float
5745 get_value(LinearVelocity self, IntKey a0) -> IMP::Int
5746 get_value(LinearVelocity self, StringKey a0) -> IMP::String
5747 get_value(LinearVelocity self, ParticleIndexKey a0) -> Particle
5748 get_value(LinearVelocity self, ObjectKey a0) -> Object
5750 return _IMP_atom.LinearVelocity_get_value(self, *args)
5753 def set_value(self, *args):
5755 set_value(LinearVelocity self, FloatKey a0, IMP::Float a1)
5756 set_value(LinearVelocity self, IntKey a0, IMP::Int a1)
5757 set_value(LinearVelocity self, StringKey a0, IMP::String a1)
5758 set_value(LinearVelocity self, ParticleIndexKey a0, Particle a1)
5759 set_value(LinearVelocity self, ObjectKey a0, Object a1)
5761 return _IMP_atom.LinearVelocity_set_value(self, *args)
5764 def remove_attribute(self, *args):
5766 remove_attribute(LinearVelocity self, FloatKey a0)
5767 remove_attribute(LinearVelocity self, IntKey a0)
5768 remove_attribute(LinearVelocity self, StringKey a0)
5769 remove_attribute(LinearVelocity self, ParticleIndexKey a0)
5770 remove_attribute(LinearVelocity self, ObjectKey a0)
5772 return _IMP_atom.LinearVelocity_remove_attribute(self, *args)
5775 def has_attribute(self, *args):
5777 has_attribute(LinearVelocity self, FloatKey a0) -> bool
5778 has_attribute(LinearVelocity self, IntKey a0) -> bool
5779 has_attribute(LinearVelocity self, StringKey a0) -> bool
5780 has_attribute(LinearVelocity self, ParticleIndexKey a0) -> bool
5781 has_attribute(LinearVelocity self, ObjectKey a0) -> bool
5783 return _IMP_atom.LinearVelocity_has_attribute(self, *args)
5786 def get_derivative(self, a0):
5787 """get_derivative(LinearVelocity self, FloatKey a0) -> double"""
5788 return _IMP_atom.LinearVelocity_get_derivative(self, a0)
5792 """get_name(LinearVelocity self) -> std::string"""
5793 return _IMP_atom.LinearVelocity_get_name(self)
5796 def clear_caches(self):
5797 """clear_caches(LinearVelocity self)"""
5798 return _IMP_atom.LinearVelocity_clear_caches(self)
5801 def set_name(self, a0):
5802 """set_name(LinearVelocity self, std::string a0)"""
5803 return _IMP_atom.LinearVelocity_set_name(self, a0)
5807 """set_check_level(LinearVelocity self, IMP::CheckLevel a0)"""
5808 return _IMP_atom.LinearVelocity_set_check_level(self, a0)
5811 def add_to_derivative(self, a0, a1, a2):
5812 """add_to_derivative(LinearVelocity self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5813 return _IMP_atom.LinearVelocity_add_to_derivative(self, a0, a1, a2)
5816 def set_is_optimized(self, a0, a1):
5817 """set_is_optimized(LinearVelocity self, FloatKey a0, bool a1)"""
5818 return _IMP_atom.LinearVelocity_set_is_optimized(self, a0, a1)
5821 def get_is_optimized(self, a0):
5822 """get_is_optimized(LinearVelocity self, FloatKey a0) -> bool"""
5823 return _IMP_atom.LinearVelocity_get_is_optimized(self, a0)
5827 """get_check_level(LinearVelocity self) -> IMP::CheckLevel"""
5828 return _IMP_atom.LinearVelocity_get_check_level(self)
5831 def __eq__(self, *args):
5833 __eq__(LinearVelocity self, LinearVelocity o) -> bool
5834 __eq__(LinearVelocity self, Particle d) -> bool
5836 return _IMP_atom.LinearVelocity___eq__(self, *args)
5839 def __ne__(self, *args):
5841 __ne__(LinearVelocity self, LinearVelocity o) -> bool
5842 __ne__(LinearVelocity self, Particle d) -> bool
5844 return _IMP_atom.LinearVelocity___ne__(self, *args)
5847 def __le__(self, *args):
5849 __le__(LinearVelocity self, LinearVelocity o) -> bool
5850 __le__(LinearVelocity self, Particle d) -> bool
5852 return _IMP_atom.LinearVelocity___le__(self, *args)
5855 def __lt__(self, *args):
5857 __lt__(LinearVelocity self, LinearVelocity o) -> bool
5858 __lt__(LinearVelocity self, Particle d) -> bool
5860 return _IMP_atom.LinearVelocity___lt__(self, *args)
5863 def __ge__(self, *args):
5865 __ge__(LinearVelocity self, LinearVelocity o) -> bool
5866 __ge__(LinearVelocity self, Particle d) -> bool
5868 return _IMP_atom.LinearVelocity___ge__(self, *args)
5871 def __gt__(self, *args):
5873 __gt__(LinearVelocity self, LinearVelocity o) -> bool
5874 __gt__(LinearVelocity self, Particle d) -> bool
5876 return _IMP_atom.LinearVelocity___gt__(self, *args)
5880 """__hash__(LinearVelocity self) -> std::size_t"""
5881 return _IMP_atom.LinearVelocity___hash__(self)
5885 """__str__(LinearVelocity self) -> std::string"""
5886 return _IMP_atom.LinearVelocity___str__(self)
5890 """__repr__(LinearVelocity self) -> std::string"""
5891 return _IMP_atom.LinearVelocity___repr__(self)
5893 __swig_destroy__ = _IMP_atom.delete_LinearVelocity
5894 __del__ =
lambda self:
None
5895 LinearVelocity_swigregister = _IMP_atom.LinearVelocity_swigregister
5896 LinearVelocity_swigregister(LinearVelocity)
5898 def LinearVelocity_get_velocity_key(i):
5899 """LinearVelocity_get_velocity_key(unsigned int i) -> FloatKey"""
5900 return _IMP_atom.LinearVelocity_get_velocity_key(i)
5902 def LinearVelocity_get_is_setup(*args):
5904 get_is_setup(Model m, ParticleIndex pi) -> bool
5905 LinearVelocity_get_is_setup(_ParticleAdaptor p) -> bool
5907 return _IMP_atom.LinearVelocity_get_is_setup(*args)
5909 def LinearVelocity_setup_particle(*args):
5911 setup_particle(Model m, ParticleIndex pi) -> LinearVelocity
5912 setup_particle(_ParticleAdaptor decorator) -> LinearVelocity
5913 setup_particle(Model m, ParticleIndex pi, Vector3D v) -> LinearVelocity
5914 LinearVelocity_setup_particle(_ParticleAdaptor decorator, Vector3D v) -> LinearVelocity
5916 return _IMP_atom.LinearVelocity_setup_particle(*args)
5919 """Proxy of C++ IMP::atom::AngularVelocity class."""
5921 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5923 def get_velocity_key(i):
5924 """get_velocity_key(unsigned int i) -> FloatKey"""
5925 return _IMP_atom.AngularVelocity_get_velocity_key(i)
5927 get_velocity_key = staticmethod(get_velocity_key)
5929 def __init__(self, *args):
5931 __init__(IMP::atom::AngularVelocity self) -> AngularVelocity
5932 __init__(IMP::atom::AngularVelocity self, Model m, ParticleIndex id) -> AngularVelocity
5933 __init__(IMP::atom::AngularVelocity self, _ParticleAdaptor d) -> AngularVelocity
5935 this = _IMP_atom.new_AngularVelocity(*args)
5937 self.this.append(this)
5938 except __builtin__.Exception:
5941 def get_is_setup(*args):
5943 get_is_setup(Model m, ParticleIndex pi) -> bool
5944 get_is_setup(_ParticleAdaptor p) -> bool
5946 return _IMP_atom.AngularVelocity_get_is_setup(*args)
5948 get_is_setup = staticmethod(get_is_setup)
5950 def show(self, *args):
5952 show(AngularVelocity self, _ostream out)
5953 show(AngularVelocity self)
5955 return _IMP_atom.AngularVelocity_show(self, *args)
5958 def setup_particle(*args):
5960 setup_particle(Model m, ParticleIndex pi) -> AngularVelocity
5961 setup_particle(_ParticleAdaptor decorator) -> AngularVelocity
5962 setup_particle(Model m, ParticleIndex pi, Vector4D v) -> AngularVelocity
5963 setup_particle(_ParticleAdaptor decorator, Vector4D v) -> AngularVelocity
5965 return _IMP_atom.AngularVelocity_setup_particle(*args)
5967 setup_particle = staticmethod(setup_particle)
5969 def set_velocity(self, v):
5970 """set_velocity(AngularVelocity self, Vector4D v)"""
5971 return _IMP_atom.AngularVelocity_set_velocity(self, v)
5974 def get_velocity(self):
5975 """get_velocity(AngularVelocity self) -> Vector4D"""
5976 return _IMP_atom.AngularVelocity_get_velocity(self)
5979 def add_attribute(self, *args):
5981 add_attribute(AngularVelocity self, FloatKey k, IMP::Float v, bool opt)
5982 add_attribute(AngularVelocity self, FloatKey a0, IMP::Float a1)
5983 add_attribute(AngularVelocity self, IntKey a0, IMP::Int a1)
5984 add_attribute(AngularVelocity self, StringKey a0, IMP::String a1)
5985 add_attribute(AngularVelocity self, ParticleIndexKey a0, Particle a1)
5986 add_attribute(AngularVelocity self, ObjectKey a0, Object a1)
5988 return _IMP_atom.AngularVelocity_add_attribute(self, *args)
5991 def get_value(self, *args):
5993 get_value(AngularVelocity self, FloatKey a0) -> IMP::Float
5994 get_value(AngularVelocity self, IntKey a0) -> IMP::Int
5995 get_value(AngularVelocity self, StringKey a0) -> IMP::String
5996 get_value(AngularVelocity self, ParticleIndexKey a0) -> Particle
5997 get_value(AngularVelocity self, ObjectKey a0) -> Object
5999 return _IMP_atom.AngularVelocity_get_value(self, *args)
6002 def set_value(self, *args):
6004 set_value(AngularVelocity self, FloatKey a0, IMP::Float a1)
6005 set_value(AngularVelocity self, IntKey a0, IMP::Int a1)
6006 set_value(AngularVelocity self, StringKey a0, IMP::String a1)
6007 set_value(AngularVelocity self, ParticleIndexKey a0, Particle a1)
6008 set_value(AngularVelocity self, ObjectKey a0, Object a1)
6010 return _IMP_atom.AngularVelocity_set_value(self, *args)
6013 def remove_attribute(self, *args):
6015 remove_attribute(AngularVelocity self, FloatKey a0)
6016 remove_attribute(AngularVelocity self, IntKey a0)
6017 remove_attribute(AngularVelocity self, StringKey a0)
6018 remove_attribute(AngularVelocity self, ParticleIndexKey a0)
6019 remove_attribute(AngularVelocity self, ObjectKey a0)
6021 return _IMP_atom.AngularVelocity_remove_attribute(self, *args)
6024 def has_attribute(self, *args):
6026 has_attribute(AngularVelocity self, FloatKey a0) -> bool
6027 has_attribute(AngularVelocity self, IntKey a0) -> bool
6028 has_attribute(AngularVelocity self, StringKey a0) -> bool
6029 has_attribute(AngularVelocity self, ParticleIndexKey a0) -> bool
6030 has_attribute(AngularVelocity self, ObjectKey a0) -> bool
6032 return _IMP_atom.AngularVelocity_has_attribute(self, *args)
6035 def get_derivative(self, a0):
6036 """get_derivative(AngularVelocity self, FloatKey a0) -> double"""
6037 return _IMP_atom.AngularVelocity_get_derivative(self, a0)
6041 """get_name(AngularVelocity self) -> std::string"""
6042 return _IMP_atom.AngularVelocity_get_name(self)
6045 def clear_caches(self):
6046 """clear_caches(AngularVelocity self)"""
6047 return _IMP_atom.AngularVelocity_clear_caches(self)
6050 def set_name(self, a0):
6051 """set_name(AngularVelocity self, std::string a0)"""
6052 return _IMP_atom.AngularVelocity_set_name(self, a0)
6056 """set_check_level(AngularVelocity self, IMP::CheckLevel a0)"""
6057 return _IMP_atom.AngularVelocity_set_check_level(self, a0)
6060 def add_to_derivative(self, a0, a1, a2):
6061 """add_to_derivative(AngularVelocity self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6062 return _IMP_atom.AngularVelocity_add_to_derivative(self, a0, a1, a2)
6065 def set_is_optimized(self, a0, a1):
6066 """set_is_optimized(AngularVelocity self, FloatKey a0, bool a1)"""
6067 return _IMP_atom.AngularVelocity_set_is_optimized(self, a0, a1)
6070 def get_is_optimized(self, a0):
6071 """get_is_optimized(AngularVelocity self, FloatKey a0) -> bool"""
6072 return _IMP_atom.AngularVelocity_get_is_optimized(self, a0)
6076 """get_check_level(AngularVelocity self) -> IMP::CheckLevel"""
6077 return _IMP_atom.AngularVelocity_get_check_level(self)
6080 def __eq__(self, *args):
6082 __eq__(AngularVelocity self, AngularVelocity o) -> bool
6083 __eq__(AngularVelocity self, Particle d) -> bool
6085 return _IMP_atom.AngularVelocity___eq__(self, *args)
6088 def __ne__(self, *args):
6090 __ne__(AngularVelocity self, AngularVelocity o) -> bool
6091 __ne__(AngularVelocity self, Particle d) -> bool
6093 return _IMP_atom.AngularVelocity___ne__(self, *args)
6096 def __le__(self, *args):
6098 __le__(AngularVelocity self, AngularVelocity o) -> bool
6099 __le__(AngularVelocity self, Particle d) -> bool
6101 return _IMP_atom.AngularVelocity___le__(self, *args)
6104 def __lt__(self, *args):
6106 __lt__(AngularVelocity self, AngularVelocity o) -> bool
6107 __lt__(AngularVelocity self, Particle d) -> bool
6109 return _IMP_atom.AngularVelocity___lt__(self, *args)
6112 def __ge__(self, *args):
6114 __ge__(AngularVelocity self, AngularVelocity o) -> bool
6115 __ge__(AngularVelocity self, Particle d) -> bool
6117 return _IMP_atom.AngularVelocity___ge__(self, *args)
6120 def __gt__(self, *args):
6122 __gt__(AngularVelocity self, AngularVelocity o) -> bool
6123 __gt__(AngularVelocity self, Particle d) -> bool
6125 return _IMP_atom.AngularVelocity___gt__(self, *args)
6129 """__hash__(AngularVelocity self) -> std::size_t"""
6130 return _IMP_atom.AngularVelocity___hash__(self)
6134 """__str__(AngularVelocity self) -> std::string"""
6135 return _IMP_atom.AngularVelocity___str__(self)
6139 """__repr__(AngularVelocity self) -> std::string"""
6140 return _IMP_atom.AngularVelocity___repr__(self)
6142 __swig_destroy__ = _IMP_atom.delete_AngularVelocity
6143 __del__ =
lambda self:
None
6144 AngularVelocity_swigregister = _IMP_atom.AngularVelocity_swigregister
6145 AngularVelocity_swigregister(AngularVelocity)
6147 def AngularVelocity_get_velocity_key(i):
6148 """AngularVelocity_get_velocity_key(unsigned int i) -> FloatKey"""
6149 return _IMP_atom.AngularVelocity_get_velocity_key(i)
6151 def AngularVelocity_get_is_setup(*args):
6153 get_is_setup(Model m, ParticleIndex pi) -> bool
6154 AngularVelocity_get_is_setup(_ParticleAdaptor p) -> bool
6156 return _IMP_atom.AngularVelocity_get_is_setup(*args)
6158 def AngularVelocity_setup_particle(*args):
6160 setup_particle(Model m, ParticleIndex pi) -> AngularVelocity
6161 setup_particle(_ParticleAdaptor decorator) -> AngularVelocity
6162 setup_particle(Model m, ParticleIndex pi, Vector4D v) -> AngularVelocity
6163 AngularVelocity_setup_particle(_ParticleAdaptor decorator, Vector4D v) -> AngularVelocity
6165 return _IMP_atom.AngularVelocity_setup_particle(*args)
6167 class MolecularDynamics(Simulator):
6168 """Proxy of C++ IMP::atom::MolecularDynamics class."""
6170 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6172 def __init__(self, m):
6173 """__init__(IMP::atom::MolecularDynamics self, Model m) -> MolecularDynamics"""
6174 this = _IMP_atom.new_MolecularDynamics(m)
6176 self.this.append(this)
6177 except __builtin__.Exception:
6180 def get_kinetic_energy(self):
6181 """get_kinetic_energy(MolecularDynamics self) -> IMP::Float"""
6182 return _IMP_atom.MolecularDynamics_get_kinetic_energy(self)
6185 def get_kinetic_temperature(self, ekinetic):
6186 """get_kinetic_temperature(MolecularDynamics self, IMP::Float ekinetic) -> IMP::Float"""
6187 return _IMP_atom.MolecularDynamics_get_kinetic_temperature(self, ekinetic)
6190 def set_velocity_cap(self, velocity_cap):
6191 """set_velocity_cap(MolecularDynamics self, IMP::Float velocity_cap)"""
6192 return _IMP_atom.MolecularDynamics_set_velocity_cap(self, velocity_cap)
6195 def assign_velocities(self, temperature):
6196 """assign_velocities(MolecularDynamics self, IMP::Float temperature)"""
6197 return _IMP_atom.MolecularDynamics_assign_velocities(self, temperature)
6200 def setup(self, ps):
6201 """setup(MolecularDynamics self, IMP::ParticleIndexes const & ps)"""
6202 return _IMP_atom.MolecularDynamics_setup(self, ps)
6205 def do_step(self, sc, dt):
6206 """do_step(MolecularDynamics self, IMP::ParticleIndexes const & sc, double dt) -> double"""
6207 return _IMP_atom.MolecularDynamics_do_step(self, sc, dt)
6210 def get_is_simulation_particle(self, p):
6211 """get_is_simulation_particle(MolecularDynamics self, ParticleIndex p) -> bool"""
6212 return _IMP_atom.MolecularDynamics_get_is_simulation_particle(self, p)
6215 def get_version_info(self):
6216 """get_version_info(MolecularDynamics self) -> VersionInfo"""
6217 return _IMP_atom.MolecularDynamics_get_version_info(self)
6221 """__str__(MolecularDynamics self) -> std::string"""
6222 return _IMP_atom.MolecularDynamics___str__(self)
6226 """__repr__(MolecularDynamics self) -> std::string"""
6227 return _IMP_atom.MolecularDynamics___repr__(self)
6232 return _object_cast_to_MolecularDynamics(o)
6234 MolecularDynamics_swigregister = _IMP_atom.MolecularDynamics_swigregister
6235 MolecularDynamics_swigregister(MolecularDynamics)
6238 """Proxy of C++ IMP::atom::VelocityScalingOptimizerState class."""
6240 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6242 def __init__(self, m, pis, temperature):
6243 """__init__(IMP::atom::VelocityScalingOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature) -> VelocityScalingOptimizerState"""
6244 this = _IMP_atom.new_VelocityScalingOptimizerState(m, pis, temperature)
6246 self.this.append(this)
6247 except __builtin__.Exception:
6250 def set_particles(self, pis):
6251 """set_particles(VelocityScalingOptimizerState self, IMP::Particles const & pis)"""
6252 return _IMP_atom.VelocityScalingOptimizerState_set_particles(self, pis)
6255 def set_temperature(self, temperature):
6256 """set_temperature(VelocityScalingOptimizerState self, IMP::Float temperature)"""
6257 return _IMP_atom.VelocityScalingOptimizerState_set_temperature(self, temperature)
6260 def rescale_velocities(self):
6261 """rescale_velocities(VelocityScalingOptimizerState self)"""
6262 return _IMP_atom.VelocityScalingOptimizerState_rescale_velocities(self)
6265 def get_version_info(self):
6266 """get_version_info(VelocityScalingOptimizerState self) -> VersionInfo"""
6267 return _IMP_atom.VelocityScalingOptimizerState_get_version_info(self)
6271 """__str__(VelocityScalingOptimizerState self) -> std::string"""
6272 return _IMP_atom.VelocityScalingOptimizerState___str__(self)
6276 """__repr__(VelocityScalingOptimizerState self) -> std::string"""
6277 return _IMP_atom.VelocityScalingOptimizerState___repr__(self)
6282 return _object_cast_to_VelocityScalingOptimizerState(o)
6284 VelocityScalingOptimizerState_swigregister = _IMP_atom.VelocityScalingOptimizerState_swigregister
6285 VelocityScalingOptimizerState_swigregister(VelocityScalingOptimizerState)
6287 class Fragment(Hierarchy):
6288 """Proxy of C++ IMP::atom::Fragment class."""
6290 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6292 def set_residue_indexes(self, o):
6293 """set_residue_indexes(Fragment self, IMP::Ints o)"""
6294 return _IMP_atom.Fragment_set_residue_indexes(self, o)
6297 def get_residue_indexes(self):
6298 """get_residue_indexes(Fragment self) -> IMP::Ints"""
6299 return _IMP_atom.Fragment_get_residue_indexes(self)
6302 def get_contains_residue(self, rindex):
6303 """get_contains_residue(Fragment self, int rindex) -> bool"""
6304 return _IMP_atom.Fragment_get_contains_residue(self, rindex)
6307 def __init__(self, *args):
6309 __init__(IMP::atom::Fragment self) -> Fragment
6310 __init__(IMP::atom::Fragment self, Model m, ParticleIndex id) -> Fragment
6311 __init__(IMP::atom::Fragment self, _ParticleAdaptor d) -> Fragment
6313 this = _IMP_atom.new_Fragment(*args)
6315 self.this.append(this)
6316 except __builtin__.Exception:
6319 def get_is_setup(*args):
6321 get_is_setup(Model m, ParticleIndex pi) -> bool
6322 get_is_setup(_ParticleAdaptor p) -> bool
6324 return _IMP_atom.Fragment_get_is_setup(*args)
6326 get_is_setup = staticmethod(get_is_setup)
6328 def show(self, *args):
6330 show(Fragment self, _ostream out)
6333 return _IMP_atom.Fragment_show(self, *args)
6336 def setup_particle(*args):
6338 setup_particle(Model m, ParticleIndex pi) -> Fragment
6339 setup_particle(_ParticleAdaptor decorator) -> Fragment
6340 setup_particle(Model m, ParticleIndex pi, Fragment other) -> Fragment
6341 setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
6342 setup_particle(Model m, ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
6343 setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
6345 return _IMP_atom.Fragment_setup_particle(*args)
6347 setup_particle = staticmethod(setup_particle)
6349 def add_attribute(self, *args):
6351 add_attribute(Fragment self, FloatKey k, IMP::Float v, bool opt)
6352 add_attribute(Fragment self, FloatKey a0, IMP::Float a1)
6353 add_attribute(Fragment self, IntKey a0, IMP::Int a1)
6354 add_attribute(Fragment self, StringKey a0, IMP::String a1)
6355 add_attribute(Fragment self, ParticleIndexKey a0, Particle a1)
6356 add_attribute(Fragment self, ObjectKey a0, Object a1)
6358 return _IMP_atom.Fragment_add_attribute(self, *args)
6361 def get_value(self, *args):
6363 get_value(Fragment self, FloatKey a0) -> IMP::Float
6364 get_value(Fragment self, IntKey a0) -> IMP::Int
6365 get_value(Fragment self, StringKey a0) -> IMP::String
6366 get_value(Fragment self, ParticleIndexKey a0) -> Particle
6367 get_value(Fragment self, ObjectKey a0) -> Object
6369 return _IMP_atom.Fragment_get_value(self, *args)
6372 def set_value(self, *args):
6374 set_value(Fragment self, FloatKey a0, IMP::Float a1)
6375 set_value(Fragment self, IntKey a0, IMP::Int a1)
6376 set_value(Fragment self, StringKey a0, IMP::String a1)
6377 set_value(Fragment self, ParticleIndexKey a0, Particle a1)
6378 set_value(Fragment self, ObjectKey a0, Object a1)
6380 return _IMP_atom.Fragment_set_value(self, *args)
6383 def remove_attribute(self, *args):
6385 remove_attribute(Fragment self, FloatKey a0)
6386 remove_attribute(Fragment self, IntKey a0)
6387 remove_attribute(Fragment self, StringKey a0)
6388 remove_attribute(Fragment self, ParticleIndexKey a0)
6389 remove_attribute(Fragment self, ObjectKey a0)
6391 return _IMP_atom.Fragment_remove_attribute(self, *args)
6394 def has_attribute(self, *args):
6396 has_attribute(Fragment self, FloatKey a0) -> bool
6397 has_attribute(Fragment self, IntKey a0) -> bool
6398 has_attribute(Fragment self, StringKey a0) -> bool
6399 has_attribute(Fragment self, ParticleIndexKey a0) -> bool
6400 has_attribute(Fragment self, ObjectKey a0) -> bool
6402 return _IMP_atom.Fragment_has_attribute(self, *args)
6405 def get_derivative(self, a0):
6406 """get_derivative(Fragment self, FloatKey a0) -> double"""
6407 return _IMP_atom.Fragment_get_derivative(self, a0)
6411 """get_name(Fragment self) -> std::string"""
6412 return _IMP_atom.Fragment_get_name(self)
6415 def clear_caches(self):
6416 """clear_caches(Fragment self)"""
6417 return _IMP_atom.Fragment_clear_caches(self)
6420 def set_name(self, a0):
6421 """set_name(Fragment self, std::string a0)"""
6422 return _IMP_atom.Fragment_set_name(self, a0)
6426 """set_check_level(Fragment self, IMP::CheckLevel a0)"""
6427 return _IMP_atom.Fragment_set_check_level(self, a0)
6430 def add_to_derivative(self, a0, a1, a2):
6431 """add_to_derivative(Fragment self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6432 return _IMP_atom.Fragment_add_to_derivative(self, a0, a1, a2)
6435 def set_is_optimized(self, a0, a1):
6436 """set_is_optimized(Fragment self, FloatKey a0, bool a1)"""
6437 return _IMP_atom.Fragment_set_is_optimized(self, a0, a1)
6440 def get_is_optimized(self, a0):
6441 """get_is_optimized(Fragment self, FloatKey a0) -> bool"""
6442 return _IMP_atom.Fragment_get_is_optimized(self, a0)
6446 """get_check_level(Fragment self) -> IMP::CheckLevel"""
6447 return _IMP_atom.Fragment_get_check_level(self)
6450 def __eq__(self, *args):
6452 __eq__(Fragment self, Fragment o) -> bool
6453 __eq__(Fragment self, Particle d) -> bool
6455 return _IMP_atom.Fragment___eq__(self, *args)
6458 def __ne__(self, *args):
6460 __ne__(Fragment self, Fragment o) -> bool
6461 __ne__(Fragment self, Particle d) -> bool
6463 return _IMP_atom.Fragment___ne__(self, *args)
6466 def __le__(self, *args):
6468 __le__(Fragment self, Fragment o) -> bool
6469 __le__(Fragment self, Particle d) -> bool
6471 return _IMP_atom.Fragment___le__(self, *args)
6474 def __lt__(self, *args):
6476 __lt__(Fragment self, Fragment o) -> bool
6477 __lt__(Fragment self, Particle d) -> bool
6479 return _IMP_atom.Fragment___lt__(self, *args)
6482 def __ge__(self, *args):
6484 __ge__(Fragment self, Fragment o) -> bool
6485 __ge__(Fragment self, Particle d) -> bool
6487 return _IMP_atom.Fragment___ge__(self, *args)
6490 def __gt__(self, *args):
6492 __gt__(Fragment self, Fragment o) -> bool
6493 __gt__(Fragment self, Particle d) -> bool
6495 return _IMP_atom.Fragment___gt__(self, *args)
6499 """__hash__(Fragment self) -> std::size_t"""
6500 return _IMP_atom.Fragment___hash__(self)
6504 """__str__(Fragment self) -> std::string"""
6505 return _IMP_atom.Fragment___str__(self)
6509 """__repr__(Fragment self) -> std::string"""
6510 return _IMP_atom.Fragment___repr__(self)
6512 __swig_destroy__ = _IMP_atom.delete_Fragment
6513 __del__ =
lambda self:
None
6514 Fragment_swigregister = _IMP_atom.Fragment_swigregister
6515 Fragment_swigregister(Fragment)
6517 def Fragment_get_is_setup(*args):
6519 get_is_setup(Model m, ParticleIndex pi) -> bool
6520 Fragment_get_is_setup(_ParticleAdaptor p) -> bool
6522 return _IMP_atom.Fragment_get_is_setup(*args)
6524 def Fragment_setup_particle(*args):
6526 setup_particle(Model m, ParticleIndex pi) -> Fragment
6527 setup_particle(_ParticleAdaptor decorator) -> Fragment
6528 setup_particle(Model m, ParticleIndex pi, Fragment other) -> Fragment
6529 setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
6530 setup_particle(Model m, ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
6531 Fragment_setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
6533 return _IMP_atom.Fragment_setup_particle(*args)
6536 """Proxy of C++ IMP::atom::StereochemistryPairFilter class."""
6538 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6541 """__init__(IMP::atom::StereochemistryPairFilter self) -> StereochemistryPairFilter"""
6542 this = _IMP_atom.new_StereochemistryPairFilter()
6544 self.this.append(this)
6545 except __builtin__.Exception:
6548 def set_bonds(self, bonds):
6549 """set_bonds(StereochemistryPairFilter self, IMP::Particles const & bonds)"""
6550 return _IMP_atom.StereochemistryPairFilter_set_bonds(self, bonds)
6553 def set_angles(self, angles):
6554 """set_angles(StereochemistryPairFilter self, IMP::Particles const & angles)"""
6555 return _IMP_atom.StereochemistryPairFilter_set_angles(self, angles)
6558 def set_dihedrals(self, dihedrals):
6559 """set_dihedrals(StereochemistryPairFilter self, IMP::Particles const & dihedrals)"""
6560 return _IMP_atom.StereochemistryPairFilter_set_dihedrals(self, dihedrals)
6563 def do_get_inputs(self, m, pis):
6564 """do_get_inputs(StereochemistryPairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
6565 return _IMP_atom.StereochemistryPairFilter_do_get_inputs(self, m, pis)
6568 def get_value(self, *args):
6570 get_value(StereochemistryPairFilter self, IMP::ParticlePair const & a) -> int
6571 get_value(StereochemistryPairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
6573 return _IMP_atom.StereochemistryPairFilter_get_value(self, *args)
6576 def get_value_index(self, *args):
6578 get_value_index(StereochemistryPairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
6579 get_value_index(StereochemistryPairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
6581 return _IMP_atom.StereochemistryPairFilter_get_value_index(self, *args)
6584 def get_version_info(self):
6585 """get_version_info(StereochemistryPairFilter self) -> VersionInfo"""
6586 return _IMP_atom.StereochemistryPairFilter_get_version_info(self)
6590 """__str__(StereochemistryPairFilter self) -> std::string"""
6591 return _IMP_atom.StereochemistryPairFilter___str__(self)
6595 """__repr__(StereochemistryPairFilter self) -> std::string"""
6596 return _IMP_atom.StereochemistryPairFilter___repr__(self)
6601 return _object_cast_to_StereochemistryPairFilter(o)
6603 StereochemistryPairFilter_swigregister = _IMP_atom.StereochemistryPairFilter_swigregister
6604 StereochemistryPairFilter_swigregister(StereochemistryPairFilter)
6607 """Proxy of C++ IMP::atom::SoapPairFilter class."""
6609 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6611 def __init__(self, library):
6612 """__init__(IMP::atom::SoapPairFilter self, std::string library) -> SoapPairFilter"""
6613 this = _IMP_atom.new_SoapPairFilter(library)
6615 self.this.append(this)
6616 except __builtin__.Exception:
6619 def do_get_inputs(self, m, pis):
6620 """do_get_inputs(SoapPairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
6621 return _IMP_atom.SoapPairFilter_do_get_inputs(self, m, pis)
6624 def get_value(self, *args):
6626 get_value(SoapPairFilter self, IMP::ParticlePair const & a) -> int
6627 get_value(SoapPairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
6629 return _IMP_atom.SoapPairFilter_get_value(self, *args)
6632 def get_value_index(self, *args):
6634 get_value_index(SoapPairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
6635 get_value_index(SoapPairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
6637 return _IMP_atom.SoapPairFilter_get_value_index(self, *args)
6640 def get_version_info(self):
6641 """get_version_info(SoapPairFilter self) -> VersionInfo"""
6642 return _IMP_atom.SoapPairFilter_get_version_info(self)
6646 """__str__(SoapPairFilter self) -> std::string"""
6647 return _IMP_atom.SoapPairFilter___str__(self)
6651 """__repr__(SoapPairFilter self) -> std::string"""
6652 return _IMP_atom.SoapPairFilter___repr__(self)
6657 return _object_cast_to_SoapPairFilter(o)
6659 SoapPairFilter_swigregister = _IMP_atom.SoapPairFilter_swigregister
6660 SoapPairFilter_swigregister(SoapPairFilter)
6663 """Proxy of C++ IMP::atom::Mass class."""
6665 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6668 """get_mass(Mass self) -> IMP::Float"""
6669 return _IMP_atom.Mass_get_mass(self)
6672 def set_mass(self, d):
6673 """set_mass(Mass self, IMP::Float d)"""
6674 return _IMP_atom.Mass_set_mass(self, d)
6677 def __init__(self, *args):
6679 __init__(IMP::atom::Mass self) -> Mass
6680 __init__(IMP::atom::Mass self, Model m, ParticleIndex id) -> Mass
6681 __init__(IMP::atom::Mass self, _ParticleAdaptor d) -> Mass
6683 this = _IMP_atom.new_Mass(*args)
6685 self.this.append(this)
6686 except __builtin__.Exception:
6689 def get_is_setup(*args):
6691 get_is_setup(Model m, ParticleIndex pi) -> bool
6692 get_is_setup(_ParticleAdaptor p) -> bool
6694 return _IMP_atom.Mass_get_is_setup(*args)
6696 get_is_setup = staticmethod(get_is_setup)
6698 def show(self, *args):
6700 show(Mass self, _ostream out)
6703 return _IMP_atom.Mass_show(self, *args)
6706 def setup_particle(*args):
6708 setup_particle(Model m, ParticleIndex pi, IMP::Float mass) -> Mass
6709 setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
6711 return _IMP_atom.Mass_setup_particle(*args)
6713 setup_particle = staticmethod(setup_particle)
6716 """get_mass_key() -> FloatKey"""
6717 return _IMP_atom.Mass_get_mass_key()
6719 get_mass_key = staticmethod(get_mass_key)
6721 def add_attribute(self, *args):
6723 add_attribute(Mass self, FloatKey k, IMP::Float v, bool opt)
6724 add_attribute(Mass self, FloatKey a0, IMP::Float a1)
6725 add_attribute(Mass self, IntKey a0, IMP::Int a1)
6726 add_attribute(Mass self, StringKey a0, IMP::String a1)
6727 add_attribute(Mass self, ParticleIndexKey a0, Particle a1)
6728 add_attribute(Mass self, ObjectKey a0, Object a1)
6730 return _IMP_atom.Mass_add_attribute(self, *args)
6733 def get_value(self, *args):
6735 get_value(Mass self, FloatKey a0) -> IMP::Float
6736 get_value(Mass self, IntKey a0) -> IMP::Int
6737 get_value(Mass self, StringKey a0) -> IMP::String
6738 get_value(Mass self, ParticleIndexKey a0) -> Particle
6739 get_value(Mass self, ObjectKey a0) -> Object
6741 return _IMP_atom.Mass_get_value(self, *args)
6744 def set_value(self, *args):
6746 set_value(Mass self, FloatKey a0, IMP::Float a1)
6747 set_value(Mass self, IntKey a0, IMP::Int a1)
6748 set_value(Mass self, StringKey a0, IMP::String a1)
6749 set_value(Mass self, ParticleIndexKey a0, Particle a1)
6750 set_value(Mass self, ObjectKey a0, Object a1)
6752 return _IMP_atom.Mass_set_value(self, *args)
6755 def remove_attribute(self, *args):
6757 remove_attribute(Mass self, FloatKey a0)
6758 remove_attribute(Mass self, IntKey a0)
6759 remove_attribute(Mass self, StringKey a0)
6760 remove_attribute(Mass self, ParticleIndexKey a0)
6761 remove_attribute(Mass self, ObjectKey a0)
6763 return _IMP_atom.Mass_remove_attribute(self, *args)
6766 def has_attribute(self, *args):
6768 has_attribute(Mass self, FloatKey a0) -> bool
6769 has_attribute(Mass self, IntKey a0) -> bool
6770 has_attribute(Mass self, StringKey a0) -> bool
6771 has_attribute(Mass self, ParticleIndexKey a0) -> bool
6772 has_attribute(Mass self, ObjectKey a0) -> bool
6774 return _IMP_atom.Mass_has_attribute(self, *args)
6777 def get_derivative(self, a0):
6778 """get_derivative(Mass self, FloatKey a0) -> double"""
6779 return _IMP_atom.Mass_get_derivative(self, a0)
6783 """get_name(Mass self) -> std::string"""
6784 return _IMP_atom.Mass_get_name(self)
6787 def clear_caches(self):
6788 """clear_caches(Mass self)"""
6789 return _IMP_atom.Mass_clear_caches(self)
6792 def set_name(self, a0):
6793 """set_name(Mass self, std::string a0)"""
6794 return _IMP_atom.Mass_set_name(self, a0)
6798 """set_check_level(Mass self, IMP::CheckLevel a0)"""
6799 return _IMP_atom.Mass_set_check_level(self, a0)
6802 def add_to_derivative(self, a0, a1, a2):
6803 """add_to_derivative(Mass self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6804 return _IMP_atom.Mass_add_to_derivative(self, a0, a1, a2)
6807 def set_is_optimized(self, a0, a1):
6808 """set_is_optimized(Mass self, FloatKey a0, bool a1)"""
6809 return _IMP_atom.Mass_set_is_optimized(self, a0, a1)
6812 def get_is_optimized(self, a0):
6813 """get_is_optimized(Mass self, FloatKey a0) -> bool"""
6814 return _IMP_atom.Mass_get_is_optimized(self, a0)
6818 """get_check_level(Mass self) -> IMP::CheckLevel"""
6819 return _IMP_atom.Mass_get_check_level(self)
6822 def __eq__(self, *args):
6824 __eq__(Mass self, Mass o) -> bool
6825 __eq__(Mass self, Particle d) -> bool
6827 return _IMP_atom.Mass___eq__(self, *args)
6830 def __ne__(self, *args):
6832 __ne__(Mass self, Mass o) -> bool
6833 __ne__(Mass self, Particle d) -> bool
6835 return _IMP_atom.Mass___ne__(self, *args)
6838 def __le__(self, *args):
6840 __le__(Mass self, Mass o) -> bool
6841 __le__(Mass self, Particle d) -> bool
6843 return _IMP_atom.Mass___le__(self, *args)
6846 def __lt__(self, *args):
6848 __lt__(Mass self, Mass o) -> bool
6849 __lt__(Mass self, Particle d) -> bool
6851 return _IMP_atom.Mass___lt__(self, *args)
6854 def __ge__(self, *args):
6856 __ge__(Mass self, Mass o) -> bool
6857 __ge__(Mass self, Particle d) -> bool
6859 return _IMP_atom.Mass___ge__(self, *args)
6862 def __gt__(self, *args):
6864 __gt__(Mass self, Mass o) -> bool
6865 __gt__(Mass self, Particle d) -> bool
6867 return _IMP_atom.Mass___gt__(self, *args)
6871 """__hash__(Mass self) -> std::size_t"""
6872 return _IMP_atom.Mass___hash__(self)
6876 """__str__(Mass self) -> std::string"""
6877 return _IMP_atom.Mass___str__(self)
6881 """__repr__(Mass self) -> std::string"""
6882 return _IMP_atom.Mass___repr__(self)
6884 __swig_destroy__ = _IMP_atom.delete_Mass
6885 __del__ =
lambda self:
None
6886 Mass_swigregister = _IMP_atom.Mass_swigregister
6887 Mass_swigregister(Mass)
6889 def Mass_get_is_setup(*args):
6891 get_is_setup(Model m, ParticleIndex pi) -> bool
6892 Mass_get_is_setup(_ParticleAdaptor p) -> bool
6894 return _IMP_atom.Mass_get_is_setup(*args)
6896 def Mass_setup_particle(*args):
6898 setup_particle(Model m, ParticleIndex pi, IMP::Float mass) -> Mass
6899 Mass_setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
6901 return _IMP_atom.Mass_setup_particle(*args)
6903 def Mass_get_mass_key():
6904 """Mass_get_mass_key() -> FloatKey"""
6905 return _IMP_atom.Mass_get_mass_key()
6908 """Proxy of C++ IMP::atom::BondedPairFilter class."""
6910 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6913 """__init__(IMP::atom::BondedPairFilter self) -> BondedPairFilter"""
6914 this = _IMP_atom.new_BondedPairFilter()
6916 self.this.append(this)
6917 except __builtin__.Exception:
6920 def do_get_inputs(self, m, pis):
6921 """do_get_inputs(BondedPairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
6922 return _IMP_atom.BondedPairFilter_do_get_inputs(self, m, pis)
6925 def get_value(self, *args):
6927 get_value(BondedPairFilter self, IMP::ParticlePair const & a) -> int
6928 get_value(BondedPairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
6930 return _IMP_atom.BondedPairFilter_get_value(self, *args)
6933 def get_value_index(self, *args):
6935 get_value_index(BondedPairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
6936 get_value_index(BondedPairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
6938 return _IMP_atom.BondedPairFilter_get_value_index(self, *args)
6941 def get_version_info(self):
6942 """get_version_info(BondedPairFilter self) -> VersionInfo"""
6943 return _IMP_atom.BondedPairFilter_get_version_info(self)
6947 """__str__(BondedPairFilter self) -> std::string"""
6948 return _IMP_atom.BondedPairFilter___str__(self)
6952 """__repr__(BondedPairFilter self) -> std::string"""
6953 return _IMP_atom.BondedPairFilter___repr__(self)
6958 return _object_cast_to_BondedPairFilter(o)
6960 BondedPairFilter_swigregister = _IMP_atom.BondedPairFilter_swigregister
6961 BondedPairFilter_swigregister(BondedPairFilter)
6964 """Proxy of C++ IMP::atom::Mol2Selector class."""
6966 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6968 def __init__(self, *args, **kwargs):
6969 raise AttributeError(
"No constructor defined - class is abstract")
6971 def get_is_selected(self, atom_line):
6972 """get_is_selected(Mol2Selector self, std::string const & atom_line) -> bool"""
6973 return _IMP_atom.Mol2Selector_get_is_selected(self, atom_line)
6975 __swig_destroy__ = _IMP_atom.delete_Mol2Selector
6976 __del__ =
lambda self:
None
6979 """__str__(Mol2Selector self) -> std::string"""
6980 return _IMP_atom.Mol2Selector___str__(self)
6984 """__repr__(Mol2Selector self) -> std::string"""
6985 return _IMP_atom.Mol2Selector___repr__(self)
6990 return _object_cast_to_Mol2Selector(o)
6992 Mol2Selector_swigregister = _IMP_atom.Mol2Selector_swigregister
6993 Mol2Selector_swigregister(Mol2Selector)
6995 class AllMol2Selector(Mol2Selector):
6996 """Proxy of C++ IMP::atom::AllMol2Selector class."""
6998 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7001 """__str__(AllMol2Selector self) -> std::string"""
7002 return _IMP_atom.AllMol2Selector___str__(self)
7006 """__repr__(AllMol2Selector self) -> std::string"""
7007 return _IMP_atom.AllMol2Selector___repr__(self)
7012 return _object_cast_to_AllMol2Selector(o)
7016 """__init__(IMP::atom::AllMol2Selector self) -> AllMol2Selector"""
7017 this = _IMP_atom.new_AllMol2Selector()
7019 self.this.append(this)
7020 except __builtin__.Exception:
7022 __swig_destroy__ = _IMP_atom.delete_AllMol2Selector
7023 __del__ =
lambda self:
None
7024 AllMol2Selector_swigregister = _IMP_atom.AllMol2Selector_swigregister
7025 AllMol2Selector_swigregister(AllMol2Selector)
7027 class NonHydrogenMol2Selector(Mol2Selector):
7028 """Proxy of C++ IMP::atom::NonHydrogenMol2Selector class."""
7030 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7033 """__str__(NonHydrogenMol2Selector self) -> std::string"""
7034 return _IMP_atom.NonHydrogenMol2Selector___str__(self)
7038 """__repr__(NonHydrogenMol2Selector self) -> std::string"""
7039 return _IMP_atom.NonHydrogenMol2Selector___repr__(self)
7044 return _object_cast_to_NonHydrogenMol2Selector(o)
7048 """__init__(IMP::atom::NonHydrogenMol2Selector self) -> NonHydrogenMol2Selector"""
7049 this = _IMP_atom.new_NonHydrogenMol2Selector()
7051 self.this.append(this)
7052 except __builtin__.Exception:
7054 __swig_destroy__ = _IMP_atom.delete_NonHydrogenMol2Selector
7055 __del__ =
lambda self:
None
7056 NonHydrogenMol2Selector_swigregister = _IMP_atom.NonHydrogenMol2Selector_swigregister
7057 NonHydrogenMol2Selector_swigregister(NonHydrogenMol2Selector)
7060 def read_mol2(mol2_file, model, mol2sel=None):
7062 read_mol2(TextInput mol2_file, Model model, Mol2Selector mol2sel=None) -> Hierarchy
7063 read_mol2(TextInput mol2_file, Model model) -> Hierarchy
7065 return _IMP_atom.read_mol2(mol2_file, model, mol2sel)
7068 """write_mol2(Hierarchy rhd, TextOutput file_name)"""
7069 return _IMP_atom.write_mol2(rhd, file_name)
7071 """Proxy of C++ IMP::atom::SecondaryStructureResidue class."""
7073 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7075 def __init__(self, *args):
7077 __init__(IMP::atom::SecondaryStructureResidue self) -> SecondaryStructureResidue
7078 __init__(IMP::atom::SecondaryStructureResidue self, Model m, ParticleIndex id) -> SecondaryStructureResidue
7079 __init__(IMP::atom::SecondaryStructureResidue self, _ParticleAdaptor d) -> SecondaryStructureResidue
7081 this = _IMP_atom.new_SecondaryStructureResidue(*args)
7083 self.this.append(this)
7084 except __builtin__.Exception:
7087 def show(self, *args):
7089 show(SecondaryStructureResidue self, _ostream out)
7090 show(SecondaryStructureResidue self)
7092 return _IMP_atom.SecondaryStructureResidue_show(self, *args)
7095 def setup_particle(*args):
7097 setup_particle(Model m, ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7098 setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7099 setup_particle(Particle res_p) -> SecondaryStructureResidue
7101 return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
7103 setup_particle = staticmethod(setup_particle)
7105 def get_is_setup(*args):
7107 get_is_setup(_ParticleAdaptor p) -> bool
7108 get_is_setup(Model m, ParticleIndex pi) -> bool
7110 return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
7112 get_is_setup = staticmethod(get_is_setup)
7114 def get_particle(self):
7115 """get_particle(SecondaryStructureResidue self) -> Particle"""
7116 return _IMP_atom.SecondaryStructureResidue_get_particle(self)
7119 def get_all_probabilities(self):
7120 """get_all_probabilities(SecondaryStructureResidue self) -> IMP::Floats"""
7121 return _IMP_atom.SecondaryStructureResidue_get_all_probabilities(self)
7124 def get_prob_helix(self):
7125 """get_prob_helix(SecondaryStructureResidue self) -> IMP::Float"""
7126 return _IMP_atom.SecondaryStructureResidue_get_prob_helix(self)
7129 def set_prob_helix(self, t):
7130 """set_prob_helix(SecondaryStructureResidue self, IMP::Float t)"""
7131 return _IMP_atom.SecondaryStructureResidue_set_prob_helix(self, t)
7134 def get_prob_strand(self):
7135 """get_prob_strand(SecondaryStructureResidue self) -> IMP::Float"""
7136 return _IMP_atom.SecondaryStructureResidue_get_prob_strand(self)
7139 def set_prob_strand(self, t):
7140 """set_prob_strand(SecondaryStructureResidue self, IMP::Float t)"""
7141 return _IMP_atom.SecondaryStructureResidue_set_prob_strand(self, t)
7144 def get_prob_coil(self):
7145 """get_prob_coil(SecondaryStructureResidue self) -> IMP::Float"""
7146 return _IMP_atom.SecondaryStructureResidue_get_prob_coil(self)
7149 def set_prob_coil(self, t):
7150 """set_prob_coil(SecondaryStructureResidue self, IMP::Float t)"""
7151 return _IMP_atom.SecondaryStructureResidue_set_prob_coil(self, t)
7154 def get_prob_helix_key():
7155 """get_prob_helix_key() -> FloatKey"""
7156 return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
7158 get_prob_helix_key = staticmethod(get_prob_helix_key)
7160 def get_prob_strand_key():
7161 """get_prob_strand_key() -> FloatKey"""
7162 return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
7164 get_prob_strand_key = staticmethod(get_prob_strand_key)
7166 def get_prob_coil_key():
7167 """get_prob_coil_key() -> FloatKey"""
7168 return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
7170 get_prob_coil_key = staticmethod(get_prob_coil_key)
7172 def add_attribute(self, *args):
7174 add_attribute(SecondaryStructureResidue self, FloatKey k, IMP::Float v, bool opt)
7175 add_attribute(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
7176 add_attribute(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
7177 add_attribute(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
7178 add_attribute(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
7179 add_attribute(SecondaryStructureResidue self, ObjectKey a0, Object a1)
7181 return _IMP_atom.SecondaryStructureResidue_add_attribute(self, *args)
7184 def get_value(self, *args):
7186 get_value(SecondaryStructureResidue self, FloatKey a0) -> IMP::Float
7187 get_value(SecondaryStructureResidue self, IntKey a0) -> IMP::Int
7188 get_value(SecondaryStructureResidue self, StringKey a0) -> IMP::String
7189 get_value(SecondaryStructureResidue self, ParticleIndexKey a0) -> Particle
7190 get_value(SecondaryStructureResidue self, ObjectKey a0) -> Object
7192 return _IMP_atom.SecondaryStructureResidue_get_value(self, *args)
7195 def set_value(self, *args):
7197 set_value(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
7198 set_value(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
7199 set_value(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
7200 set_value(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
7201 set_value(SecondaryStructureResidue self, ObjectKey a0, Object a1)
7203 return _IMP_atom.SecondaryStructureResidue_set_value(self, *args)
7206 def remove_attribute(self, *args):
7208 remove_attribute(SecondaryStructureResidue self, FloatKey a0)
7209 remove_attribute(SecondaryStructureResidue self, IntKey a0)
7210 remove_attribute(SecondaryStructureResidue self, StringKey a0)
7211 remove_attribute(SecondaryStructureResidue self, ParticleIndexKey a0)
7212 remove_attribute(SecondaryStructureResidue self, ObjectKey a0)
7214 return _IMP_atom.SecondaryStructureResidue_remove_attribute(self, *args)
7217 def has_attribute(self, *args):
7219 has_attribute(SecondaryStructureResidue self, FloatKey a0) -> bool
7220 has_attribute(SecondaryStructureResidue self, IntKey a0) -> bool
7221 has_attribute(SecondaryStructureResidue self, StringKey a0) -> bool
7222 has_attribute(SecondaryStructureResidue self, ParticleIndexKey a0) -> bool
7223 has_attribute(SecondaryStructureResidue self, ObjectKey a0) -> bool
7225 return _IMP_atom.SecondaryStructureResidue_has_attribute(self, *args)
7228 def get_derivative(self, a0):
7229 """get_derivative(SecondaryStructureResidue self, FloatKey a0) -> double"""
7230 return _IMP_atom.SecondaryStructureResidue_get_derivative(self, a0)
7234 """get_name(SecondaryStructureResidue self) -> std::string"""
7235 return _IMP_atom.SecondaryStructureResidue_get_name(self)
7238 def clear_caches(self):
7239 """clear_caches(SecondaryStructureResidue self)"""
7240 return _IMP_atom.SecondaryStructureResidue_clear_caches(self)
7243 def set_name(self, a0):
7244 """set_name(SecondaryStructureResidue self, std::string a0)"""
7245 return _IMP_atom.SecondaryStructureResidue_set_name(self, a0)
7249 """set_check_level(SecondaryStructureResidue self, IMP::CheckLevel a0)"""
7250 return _IMP_atom.SecondaryStructureResidue_set_check_level(self, a0)
7253 def add_to_derivative(self, a0, a1, a2):
7254 """add_to_derivative(SecondaryStructureResidue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7255 return _IMP_atom.SecondaryStructureResidue_add_to_derivative(self, a0, a1, a2)
7258 def set_is_optimized(self, a0, a1):
7259 """set_is_optimized(SecondaryStructureResidue self, FloatKey a0, bool a1)"""
7260 return _IMP_atom.SecondaryStructureResidue_set_is_optimized(self, a0, a1)
7263 def get_is_optimized(self, a0):
7264 """get_is_optimized(SecondaryStructureResidue self, FloatKey a0) -> bool"""
7265 return _IMP_atom.SecondaryStructureResidue_get_is_optimized(self, a0)
7269 """get_check_level(SecondaryStructureResidue self) -> IMP::CheckLevel"""
7270 return _IMP_atom.SecondaryStructureResidue_get_check_level(self)
7273 def __eq__(self, *args):
7275 __eq__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7276 __eq__(SecondaryStructureResidue self, Particle d) -> bool
7278 return _IMP_atom.SecondaryStructureResidue___eq__(self, *args)
7281 def __ne__(self, *args):
7283 __ne__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7284 __ne__(SecondaryStructureResidue self, Particle d) -> bool
7286 return _IMP_atom.SecondaryStructureResidue___ne__(self, *args)
7289 def __le__(self, *args):
7291 __le__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7292 __le__(SecondaryStructureResidue self, Particle d) -> bool
7294 return _IMP_atom.SecondaryStructureResidue___le__(self, *args)
7297 def __lt__(self, *args):
7299 __lt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7300 __lt__(SecondaryStructureResidue self, Particle d) -> bool
7302 return _IMP_atom.SecondaryStructureResidue___lt__(self, *args)
7305 def __ge__(self, *args):
7307 __ge__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7308 __ge__(SecondaryStructureResidue self, Particle d) -> bool
7310 return _IMP_atom.SecondaryStructureResidue___ge__(self, *args)
7313 def __gt__(self, *args):
7315 __gt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7316 __gt__(SecondaryStructureResidue self, Particle d) -> bool
7318 return _IMP_atom.SecondaryStructureResidue___gt__(self, *args)
7322 """__hash__(SecondaryStructureResidue self) -> std::size_t"""
7323 return _IMP_atom.SecondaryStructureResidue___hash__(self)
7327 """__str__(SecondaryStructureResidue self) -> std::string"""
7328 return _IMP_atom.SecondaryStructureResidue___str__(self)
7332 """__repr__(SecondaryStructureResidue self) -> std::string"""
7333 return _IMP_atom.SecondaryStructureResidue___repr__(self)
7335 __swig_destroy__ = _IMP_atom.delete_SecondaryStructureResidue
7336 __del__ =
lambda self:
None
7337 SecondaryStructureResidue_swigregister = _IMP_atom.SecondaryStructureResidue_swigregister
7338 SecondaryStructureResidue_swigregister(SecondaryStructureResidue)
7340 def SecondaryStructureResidue_setup_particle(*args):
7342 setup_particle(Model m, ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7343 setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7344 SecondaryStructureResidue_setup_particle(Particle res_p) -> SecondaryStructureResidue
7346 return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
7348 def SecondaryStructureResidue_get_is_setup(*args):
7350 get_is_setup(_ParticleAdaptor p) -> bool
7351 SecondaryStructureResidue_get_is_setup(Model m, ParticleIndex pi) -> bool
7353 return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
7355 def SecondaryStructureResidue_get_prob_helix_key():
7356 """SecondaryStructureResidue_get_prob_helix_key() -> FloatKey"""
7357 return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
7359 def SecondaryStructureResidue_get_prob_strand_key():
7360 """SecondaryStructureResidue_get_prob_strand_key() -> FloatKey"""
7361 return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
7363 def SecondaryStructureResidue_get_prob_coil_key():
7364 """SecondaryStructureResidue_get_prob_coil_key() -> FloatKey"""
7365 return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
7370 setup_coarse_secondary_structure_residue(IMP::Particles const & ssr_ps, Model mdl, bool winner_takes_all_per_res=False) -> SecondaryStructureResidue
7371 setup_coarse_secondary_structure_residue(IMP::Particles const & ssr_ps, Model mdl) -> SecondaryStructureResidue
7373 return _IMP_atom.setup_coarse_secondary_structure_residue(ssr_ps, mdl, winner_takes_all_per_res)
7377 setup_coarse_secondary_structure_residues(IMP::Particles const & ssr_ps, Model mdl, int coarse_factor, int start_res_num, bool winner_takes_all_per_res=False) -> IMP::atom::SecondaryStructureResidues
7378 setup_coarse_secondary_structure_residues(IMP::Particles const & ssr_ps, Model mdl, int coarse_factor, int start_res_num) -> IMP::atom::SecondaryStructureResidues
7380 return _IMP_atom.setup_coarse_secondary_structure_residues(ssr_ps, mdl, coarse_factor, start_res_num, winner_takes_all_per_res)
7383 """get_secondary_structure_match_score(SecondaryStructureResidue ssr1, SecondaryStructureResidue ssr2) -> IMP::Float"""
7384 return _IMP_atom.get_secondary_structure_match_score(ssr1, ssr2)
7386 def read_psipred(*args):
7388 read_psipred(TextInput inf, Model mdl) -> IMP::atom::SecondaryStructureResidues
7389 read_psipred(TextInput inf, IMP::Particles ps) -> IMP::atom::SecondaryStructureResidues
7391 return _IMP_atom.read_psipred(*args)
7393 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> class."""
7395 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7396 __repr__ = _swig_repr
7398 def __init__(self, *args):
7400 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0, std::string name) -> _ADopeBase
7401 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0) -> _ADopeBase
7403 this = _IMP_atom.new__ADopeBase(*args)
7405 self.this.append(this)
7406 except __builtin__.Exception:
7409 def do_get_inputs(self, m, pis):
7410 """do_get_inputs(_ADopeBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7411 return _IMP_atom._ADopeBase_do_get_inputs(self, m, pis)
7414 def get_score_functor(self):
7415 """get_score_functor(_ADopeBase self) -> Dope"""
7416 return _IMP_atom._ADopeBase_get_score_functor(self)
7419 def get_version_info(self):
7420 """get_version_info(_ADopeBase self) -> VersionInfo"""
7421 return _IMP_atom._ADopeBase_get_version_info(self)
7423 _ADopeBase_swigregister = _IMP_atom._ADopeBase_swigregister
7424 _ADopeBase_swigregister(_ADopeBase)
7427 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::DopeType,false,true,false)>)> class."""
7429 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7430 __repr__ = _swig_repr
7432 def __init__(self, *args):
7434 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::DopeType,false,true,false)>)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::Statistical< IMP::atom::DopeType,false,true,false > >::DistanceScore const & t0, std::string name) -> _BDopeBase
7435 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::DopeType,false,true,false)>)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::Statistical< IMP::atom::DopeType,false,true,false > >::DistanceScore const & t0) -> _BDopeBase
7437 this = _IMP_atom.new__BDopeBase(*args)
7439 self.this.append(this)
7440 except __builtin__.Exception:
7443 def do_get_inputs(self, m, pis):
7444 """do_get_inputs(_BDopeBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7445 return _IMP_atom._BDopeBase_do_get_inputs(self, m, pis)
7448 def get_score_functor(self):
7449 """get_score_functor(_BDopeBase self) -> _DopeBase"""
7450 return _IMP_atom._BDopeBase_get_score_functor(self)
7453 def get_version_info(self):
7454 """get_version_info(_BDopeBase self) -> VersionInfo"""
7455 return _IMP_atom._BDopeBase_get_version_info(self)
7457 _BDopeBase_swigregister = _IMP_atom._BDopeBase_swigregister
7458 _BDopeBase_swigregister(_BDopeBase)
7461 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> class."""
7463 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7464 __repr__ = _swig_repr
7466 def __init__(self, *args):
7468 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::OrientedSoap >::DistanceScore const & t0, std::string name) -> _OrientedSoapBase
7469 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::OrientedSoap >::DistanceScore const & t0) -> _OrientedSoapBase
7471 this = _IMP_atom.new__OrientedSoapBase(*args)
7473 self.this.append(this)
7474 except __builtin__.Exception:
7477 def do_get_inputs(self, m, pis):
7478 """do_get_inputs(_OrientedSoapBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7479 return _IMP_atom._OrientedSoapBase_do_get_inputs(self, m, pis)
7482 def get_score_functor(self):
7483 """get_score_functor(_OrientedSoapBase self) -> IMP::score_functor::OrientedSoap &"""
7484 return _IMP_atom._OrientedSoapBase_get_score_functor(self)
7487 def get_version_info(self):
7488 """get_version_info(_OrientedSoapBase self) -> VersionInfo"""
7489 return _IMP_atom._OrientedSoapBase_get_version_info(self)
7491 _OrientedSoapBase_swigregister = _IMP_atom._OrientedSoapBase_swigregister
7492 _OrientedSoapBase_swigregister(_OrientedSoapBase)
7495 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::ProteinLigandType,true,false)>)> class."""
7497 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7498 __repr__ = _swig_repr
7500 def __init__(self, *args):
7502 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::ProteinLigandType,true,false)>)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::Statistical< IMP::atom::ProteinLigandType,true,false > >::DistanceScore const & t0, std::string name) -> _SPSFTB
7503 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::ProteinLigandType,true,false)>)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::Statistical< IMP::atom::ProteinLigandType,true,false > >::DistanceScore const & t0) -> _SPSFTB
7505 this = _IMP_atom.new__SPSFTB(*args)
7507 self.this.append(this)
7508 except __builtin__.Exception:
7511 def do_get_inputs(self, m, pis):
7512 """do_get_inputs(_SPSFTB self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7513 return _IMP_atom._SPSFTB_do_get_inputs(self, m, pis)
7516 def get_score_functor(self):
7517 """get_score_functor(_SPSFTB self) -> IMP::score_functor::Statistical< IMP::atom::ProteinLigandType,true,false,false > &"""
7518 return _IMP_atom._SPSFTB_get_score_functor(self)
7521 def get_version_info(self):
7522 """get_version_info(_SPSFTB self) -> VersionInfo"""
7523 return _IMP_atom._SPSFTB_get_version_info(self)
7525 _SPSFTB_swigregister = _IMP_atom._SPSFTB_swigregister
7526 _SPSFTB_swigregister(_SPSFTB)
7528 class _SPSTF(_SPSFTB):
7529 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> class."""
7531 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7532 __repr__ = _swig_repr
7534 def __init__(self, *args):
7536 __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file) -> _SPSTF
7537 __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSTF
7539 this = _IMP_atom.new__SPSTF(*args)
7541 self.this.append(this)
7542 except __builtin__.Exception:
7544 __swig_destroy__ = _IMP_atom.delete__SPSTF
7545 __del__ =
lambda self:
None
7546 _SPSTF_swigregister = _IMP_atom._SPSTF_swigregister
7547 _SPSTF_swigregister(_SPSTF)
7549 class _SPSFT(_BDopeBase):
7550 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> class."""
7552 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7553 __repr__ = _swig_repr
7555 def __init__(self, *args):
7557 __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file) -> _SPSFT
7558 __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSFT
7560 this = _IMP_atom.new__SPSFT(*args)
7562 self.this.append(this)
7563 except __builtin__.Exception:
7565 __swig_destroy__ = _IMP_atom.delete__SPSFT
7566 __del__ =
lambda self:
None
7567 _SPSFT_swigregister = _IMP_atom._SPSFT_swigregister
7568 _SPSFT_swigregister(_SPSFT)
7570 class ProteinLigandAtomPairScore(_SPSTF):
7571 """Proxy of C++ IMP::atom::ProteinLigandAtomPairScore class."""
7573 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7575 def __init__(self, *args):
7577 __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold) -> ProteinLigandAtomPairScore
7578 __init__(IMP::atom::ProteinLigandAtomPairScore self) -> ProteinLigandAtomPairScore
7579 __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold, TextInput data_file) -> ProteinLigandAtomPairScore
7581 this = _IMP_atom.new_ProteinLigandAtomPairScore(*args)
7583 self.this.append(this)
7584 except __builtin__.Exception:
7587 def get_maximum_distance(self):
7588 """get_maximum_distance(ProteinLigandAtomPairScore self) -> double"""
7589 return _IMP_atom.ProteinLigandAtomPairScore_get_maximum_distance(self)
7593 """__str__(ProteinLigandAtomPairScore self) -> std::string"""
7594 return _IMP_atom.ProteinLigandAtomPairScore___str__(self)
7598 """__repr__(ProteinLigandAtomPairScore self) -> std::string"""
7599 return _IMP_atom.ProteinLigandAtomPairScore___repr__(self)
7604 return _object_cast_to_ProteinLigandAtomPairScore(o)
7606 __swig_destroy__ = _IMP_atom.delete_ProteinLigandAtomPairScore
7607 __del__ =
lambda self:
None
7608 ProteinLigandAtomPairScore_swigregister = _IMP_atom.ProteinLigandAtomPairScore_swigregister
7609 ProteinLigandAtomPairScore_swigregister(ProteinLigandAtomPairScore)
7612 """Proxy of C++ IMP::atom::ProteinLigandRestraint class."""
7614 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7616 def __init__(self, *args):
7618 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold) -> ProteinLigandRestraint
7619 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand) -> ProteinLigandRestraint
7620 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold, TextInput data_file) -> ProteinLigandRestraint
7622 this = _IMP_atom.new_ProteinLigandRestraint(*args)
7624 self.this.append(this)
7625 except __builtin__.Exception:
7629 """__str__(ProteinLigandRestraint self) -> std::string"""
7630 return _IMP_atom.ProteinLigandRestraint___str__(self)
7634 """__repr__(ProteinLigandRestraint self) -> std::string"""
7635 return _IMP_atom.ProteinLigandRestraint___repr__(self)
7640 return _object_cast_to_ProteinLigandRestraint(o)
7642 __swig_destroy__ = _IMP_atom.delete_ProteinLigandRestraint
7643 __del__ =
lambda self:
None
7644 ProteinLigandRestraint_swigregister = _IMP_atom.ProteinLigandRestraint_swigregister
7645 ProteinLigandRestraint_swigregister(ProteinLigandRestraint)
7649 """add_protein_ligand_score_data(Hierarchy h)"""
7650 return _IMP_atom.add_protein_ligand_score_data(h)
7651 class AtomType(IMP._Value):
7652 """Proxy of C++ IMP::Key<(8974343)> class."""
7654 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7656 def __init__(self, *args):
7658 __init__(IMP::Key<(8974343)> self) -> AtomType
7659 __init__(IMP::Key<(8974343)> self, std::string const & c, bool is_implicit_add_permitted=True) -> AtomType
7660 __init__(IMP::Key<(8974343)> self, std::string const & c) -> AtomType
7661 __init__(IMP::Key<(8974343)> self, unsigned int i) -> AtomType
7663 this = _IMP_atom.new_AtomType(*args)
7665 self.this.append(this)
7666 except __builtin__.Exception:
7670 """add_key(std::string sc) -> unsigned int"""
7671 return _IMP_atom.AtomType_add_key(sc)
7673 add_key = staticmethod(add_key)
7675 def get_key_exists(sc):
7676 """get_key_exists(std::string sc) -> bool"""
7677 return _IMP_atom.AtomType_get_key_exists(sc)
7679 get_key_exists = staticmethod(get_key_exists)
7681 def get_string(self):
7682 """get_string(AtomType self) -> std::string const"""
7683 return _IMP_atom.AtomType_get_string(self)
7686 def __cmp__(self, o):
7687 """__cmp__(AtomType self, AtomType o) -> int"""
7688 return _IMP_atom.AtomType___cmp__(self, o)
7691 def __eq__(self, o):
7692 """__eq__(AtomType self, AtomType o) -> bool"""
7693 return _IMP_atom.AtomType___eq__(self, o)
7696 def __ne__(self, o):
7697 """__ne__(AtomType self, AtomType o) -> bool"""
7698 return _IMP_atom.AtomType___ne__(self, o)
7701 def __lt__(self, o):
7702 """__lt__(AtomType self, AtomType o) -> bool"""
7703 return _IMP_atom.AtomType___lt__(self, o)
7706 def __gt__(self, o):
7707 """__gt__(AtomType self, AtomType o) -> bool"""
7708 return _IMP_atom.AtomType___gt__(self, o)
7711 def __ge__(self, o):
7712 """__ge__(AtomType self, AtomType o) -> bool"""
7713 return _IMP_atom.AtomType___ge__(self, o)
7716 def __le__(self, o):
7717 """__le__(AtomType self, AtomType o) -> bool"""
7718 return _IMP_atom.AtomType___le__(self, o)
7722 """__hash__(AtomType self) -> std::size_t"""
7723 return _IMP_atom.AtomType___hash__(self)
7726 def show(self, *args):
7728 show(AtomType self, _ostream out)
7731 return _IMP_atom.AtomType_show(self, *args)
7734 def add_alias(old_key, new_name):
7735 """add_alias(AtomType old_key, std::string new_name) -> AtomType"""
7736 return _IMP_atom.AtomType_add_alias(old_key, new_name)
7738 add_alias = staticmethod(add_alias)
7740 def get_number_of_keys():
7741 """get_number_of_keys() -> unsigned int"""
7742 return _IMP_atom.AtomType_get_number_of_keys()
7744 get_number_of_keys = staticmethod(get_number_of_keys)
7747 """get_index(AtomType self) -> unsigned int"""
7748 return _IMP_atom.AtomType_get_index(self)
7752 """show_all(_ostream out)"""
7753 return _IMP_atom.AtomType_show_all(out)
7755 show_all = staticmethod(show_all)
7757 def get_all_strings():
7758 """get_all_strings() -> IMP::Vector< std::string >"""
7759 return _IMP_atom.AtomType_get_all_strings()
7761 get_all_strings = staticmethod(get_all_strings)
7763 def get_number_unique():
7764 """get_number_unique() -> unsigned int"""
7765 return _IMP_atom.AtomType_get_number_unique()
7767 get_number_unique = staticmethod(get_number_unique)
7770 """__str__(AtomType self) -> std::string"""
7771 return _IMP_atom.AtomType___str__(self)
7775 """__repr__(AtomType self) -> std::string"""
7776 return _IMP_atom.AtomType___repr__(self)
7778 __swig_destroy__ = _IMP_atom.delete_AtomType
7779 __del__ =
lambda self:
None
7780 AtomType_swigregister = _IMP_atom.AtomType_swigregister
7781 AtomType_swigregister(AtomType)
7783 def AtomType_add_key(sc):
7784 """AtomType_add_key(std::string sc) -> unsigned int"""
7785 return _IMP_atom.AtomType_add_key(sc)
7787 def AtomType_get_key_exists(sc):
7788 """AtomType_get_key_exists(std::string sc) -> bool"""
7789 return _IMP_atom.AtomType_get_key_exists(sc)
7791 def AtomType_add_alias(old_key, new_name):
7792 """AtomType_add_alias(AtomType old_key, std::string new_name) -> AtomType"""
7793 return _IMP_atom.AtomType_add_alias(old_key, new_name)
7795 def AtomType_get_number_of_keys():
7796 """AtomType_get_number_of_keys() -> unsigned int"""
7797 return _IMP_atom.AtomType_get_number_of_keys()
7799 def AtomType_show_all(out):
7800 """AtomType_show_all(_ostream out)"""
7801 return _IMP_atom.AtomType_show_all(out)
7803 def AtomType_get_all_strings():
7804 """AtomType_get_all_strings() -> IMP::Vector< std::string >"""
7805 return _IMP_atom.AtomType_get_all_strings()
7807 def AtomType_get_number_unique():
7808 """AtomType_get_number_unique() -> unsigned int"""
7809 return _IMP_atom.AtomType_get_number_unique()
7811 class ResidueType(IMP._Value):
7812 """Proxy of C++ IMP::Key<(90784334)> class."""
7814 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7816 def __init__(self, *args):
7818 __init__(IMP::Key<(90784334)> self) -> ResidueType
7819 __init__(IMP::Key<(90784334)> self, std::string const & c, bool is_implicit_add_permitted=True) -> ResidueType
7820 __init__(IMP::Key<(90784334)> self, std::string const & c) -> ResidueType
7821 __init__(IMP::Key<(90784334)> self, unsigned int i) -> ResidueType
7823 this = _IMP_atom.new_ResidueType(*args)
7825 self.this.append(this)
7826 except __builtin__.Exception:
7830 """add_key(std::string sc) -> unsigned int"""
7831 return _IMP_atom.ResidueType_add_key(sc)
7833 add_key = staticmethod(add_key)
7835 def get_key_exists(sc):
7836 """get_key_exists(std::string sc) -> bool"""
7837 return _IMP_atom.ResidueType_get_key_exists(sc)
7839 get_key_exists = staticmethod(get_key_exists)
7841 def get_string(self):
7842 """get_string(ResidueType self) -> std::string const"""
7843 return _IMP_atom.ResidueType_get_string(self)
7846 def __cmp__(self, o):
7847 """__cmp__(ResidueType self, ResidueType o) -> int"""
7848 return _IMP_atom.ResidueType___cmp__(self, o)
7851 def __eq__(self, o):
7852 """__eq__(ResidueType self, ResidueType o) -> bool"""
7853 return _IMP_atom.ResidueType___eq__(self, o)
7856 def __ne__(self, o):
7857 """__ne__(ResidueType self, ResidueType o) -> bool"""
7858 return _IMP_atom.ResidueType___ne__(self, o)
7861 def __lt__(self, o):
7862 """__lt__(ResidueType self, ResidueType o) -> bool"""
7863 return _IMP_atom.ResidueType___lt__(self, o)
7866 def __gt__(self, o):
7867 """__gt__(ResidueType self, ResidueType o) -> bool"""
7868 return _IMP_atom.ResidueType___gt__(self, o)
7871 def __ge__(self, o):
7872 """__ge__(ResidueType self, ResidueType o) -> bool"""
7873 return _IMP_atom.ResidueType___ge__(self, o)
7876 def __le__(self, o):
7877 """__le__(ResidueType self, ResidueType o) -> bool"""
7878 return _IMP_atom.ResidueType___le__(self, o)
7882 """__hash__(ResidueType self) -> std::size_t"""
7883 return _IMP_atom.ResidueType___hash__(self)
7886 def show(self, *args):
7888 show(ResidueType self, _ostream out)
7889 show(ResidueType self)
7891 return _IMP_atom.ResidueType_show(self, *args)
7894 def add_alias(old_key, new_name):
7895 """add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
7896 return _IMP_atom.ResidueType_add_alias(old_key, new_name)
7898 add_alias = staticmethod(add_alias)
7900 def get_number_of_keys():
7901 """get_number_of_keys() -> unsigned int"""
7902 return _IMP_atom.ResidueType_get_number_of_keys()
7904 get_number_of_keys = staticmethod(get_number_of_keys)
7907 """get_index(ResidueType self) -> unsigned int"""
7908 return _IMP_atom.ResidueType_get_index(self)
7912 """show_all(_ostream out)"""
7913 return _IMP_atom.ResidueType_show_all(out)
7915 show_all = staticmethod(show_all)
7917 def get_all_strings():
7918 """get_all_strings() -> IMP::Vector< std::string >"""
7919 return _IMP_atom.ResidueType_get_all_strings()
7921 get_all_strings = staticmethod(get_all_strings)
7923 def get_number_unique():
7924 """get_number_unique() -> unsigned int"""
7925 return _IMP_atom.ResidueType_get_number_unique()
7927 get_number_unique = staticmethod(get_number_unique)
7930 """__str__(ResidueType self) -> std::string"""
7931 return _IMP_atom.ResidueType___str__(self)
7935 """__repr__(ResidueType self) -> std::string"""
7936 return _IMP_atom.ResidueType___repr__(self)
7938 __swig_destroy__ = _IMP_atom.delete_ResidueType
7939 __del__ =
lambda self:
None
7940 ResidueType_swigregister = _IMP_atom.ResidueType_swigregister
7941 ResidueType_swigregister(ResidueType)
7943 def ResidueType_add_key(sc):
7944 """ResidueType_add_key(std::string sc) -> unsigned int"""
7945 return _IMP_atom.ResidueType_add_key(sc)
7947 def ResidueType_get_key_exists(sc):
7948 """ResidueType_get_key_exists(std::string sc) -> bool"""
7949 return _IMP_atom.ResidueType_get_key_exists(sc)
7951 def ResidueType_add_alias(old_key, new_name):
7952 """ResidueType_add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
7953 return _IMP_atom.ResidueType_add_alias(old_key, new_name)
7955 def ResidueType_get_number_of_keys():
7956 """ResidueType_get_number_of_keys() -> unsigned int"""
7957 return _IMP_atom.ResidueType_get_number_of_keys()
7959 def ResidueType_show_all(out):
7960 """ResidueType_show_all(_ostream out)"""
7961 return _IMP_atom.ResidueType_show_all(out)
7963 def ResidueType_get_all_strings():
7964 """ResidueType_get_all_strings() -> IMP::Vector< std::string >"""
7965 return _IMP_atom.ResidueType_get_all_strings()
7967 def ResidueType_get_number_unique():
7968 """ResidueType_get_number_unique() -> unsigned int"""
7969 return _IMP_atom.ResidueType_get_number_unique()
7971 class ChainType(IMP._Value):
7972 """Proxy of C++ IMP::Key<(90784336)> class."""
7974 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7976 def __init__(self, *args):
7978 __init__(IMP::Key<(90784336)> self) -> ChainType
7979 __init__(IMP::Key<(90784336)> self, std::string const & c, bool is_implicit_add_permitted=True) -> ChainType
7980 __init__(IMP::Key<(90784336)> self, std::string const & c) -> ChainType
7981 __init__(IMP::Key<(90784336)> self, unsigned int i) -> ChainType
7983 this = _IMP_atom.new_ChainType(*args)
7985 self.this.append(this)
7986 except __builtin__.Exception:
7990 """add_key(std::string sc) -> unsigned int"""
7991 return _IMP_atom.ChainType_add_key(sc)
7993 add_key = staticmethod(add_key)
7995 def get_key_exists(sc):
7996 """get_key_exists(std::string sc) -> bool"""
7997 return _IMP_atom.ChainType_get_key_exists(sc)
7999 get_key_exists = staticmethod(get_key_exists)
8001 def get_string(self):
8002 """get_string(ChainType self) -> std::string const"""
8003 return _IMP_atom.ChainType_get_string(self)
8006 def __cmp__(self, o):
8007 """__cmp__(ChainType self, ChainType o) -> int"""
8008 return _IMP_atom.ChainType___cmp__(self, o)
8011 def __eq__(self, o):
8012 """__eq__(ChainType self, ChainType o) -> bool"""
8013 return _IMP_atom.ChainType___eq__(self, o)
8016 def __ne__(self, o):
8017 """__ne__(ChainType self, ChainType o) -> bool"""
8018 return _IMP_atom.ChainType___ne__(self, o)
8021 def __lt__(self, o):
8022 """__lt__(ChainType self, ChainType o) -> bool"""
8023 return _IMP_atom.ChainType___lt__(self, o)
8026 def __gt__(self, o):
8027 """__gt__(ChainType self, ChainType o) -> bool"""
8028 return _IMP_atom.ChainType___gt__(self, o)
8031 def __ge__(self, o):
8032 """__ge__(ChainType self, ChainType o) -> bool"""
8033 return _IMP_atom.ChainType___ge__(self, o)
8036 def __le__(self, o):
8037 """__le__(ChainType self, ChainType o) -> bool"""
8038 return _IMP_atom.ChainType___le__(self, o)
8042 """__hash__(ChainType self) -> std::size_t"""
8043 return _IMP_atom.ChainType___hash__(self)
8046 def show(self, *args):
8048 show(ChainType self, _ostream out)
8049 show(ChainType self)
8051 return _IMP_atom.ChainType_show(self, *args)
8054 def add_alias(old_key, new_name):
8055 """add_alias(ChainType old_key, std::string new_name) -> ChainType"""
8056 return _IMP_atom.ChainType_add_alias(old_key, new_name)
8058 add_alias = staticmethod(add_alias)
8060 def get_number_of_keys():
8061 """get_number_of_keys() -> unsigned int"""
8062 return _IMP_atom.ChainType_get_number_of_keys()
8064 get_number_of_keys = staticmethod(get_number_of_keys)
8067 """get_index(ChainType self) -> unsigned int"""
8068 return _IMP_atom.ChainType_get_index(self)
8072 """show_all(_ostream out)"""
8073 return _IMP_atom.ChainType_show_all(out)
8075 show_all = staticmethod(show_all)
8077 def get_all_strings():
8078 """get_all_strings() -> IMP::Vector< std::string >"""
8079 return _IMP_atom.ChainType_get_all_strings()
8081 get_all_strings = staticmethod(get_all_strings)
8083 def get_number_unique():
8084 """get_number_unique() -> unsigned int"""
8085 return _IMP_atom.ChainType_get_number_unique()
8087 get_number_unique = staticmethod(get_number_unique)
8090 """__str__(ChainType self) -> std::string"""
8091 return _IMP_atom.ChainType___str__(self)
8095 """__repr__(ChainType self) -> std::string"""
8096 return _IMP_atom.ChainType___repr__(self)
8098 __swig_destroy__ = _IMP_atom.delete_ChainType
8099 __del__ =
lambda self:
None
8100 ChainType_swigregister = _IMP_atom.ChainType_swigregister
8101 ChainType_swigregister(ChainType)
8103 def ChainType_add_key(sc):
8104 """ChainType_add_key(std::string sc) -> unsigned int"""
8105 return _IMP_atom.ChainType_add_key(sc)
8107 def ChainType_get_key_exists(sc):
8108 """ChainType_get_key_exists(std::string sc) -> bool"""
8109 return _IMP_atom.ChainType_get_key_exists(sc)
8111 def ChainType_add_alias(old_key, new_name):
8112 """ChainType_add_alias(ChainType old_key, std::string new_name) -> ChainType"""
8113 return _IMP_atom.ChainType_add_alias(old_key, new_name)
8115 def ChainType_get_number_of_keys():
8116 """ChainType_get_number_of_keys() -> unsigned int"""
8117 return _IMP_atom.ChainType_get_number_of_keys()
8119 def ChainType_show_all(out):
8120 """ChainType_show_all(_ostream out)"""
8121 return _IMP_atom.ChainType_show_all(out)
8123 def ChainType_get_all_strings():
8124 """ChainType_get_all_strings() -> IMP::Vector< std::string >"""
8125 return _IMP_atom.ChainType_get_all_strings()
8127 def ChainType_get_number_unique():
8128 """ChainType_get_number_unique() -> unsigned int"""
8129 return _IMP_atom.ChainType_get_number_unique()
8131 UNKNOWN_ELEMENT = _IMP_atom.UNKNOWN_ELEMENT
8240 NUMBER_OF_ELEMENTS = _IMP_atom.NUMBER_OF_ELEMENTS
8243 """hash_value(IMP::atom::Element e) -> size_t"""
8244 return _IMP_atom.hash_value(e)
8245 class ElementTable(object):
8246 """Proxy of C++ IMP::atom::ElementTable class."""
8248 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8249 __repr__ = _swig_repr
8252 """__init__(IMP::atom::ElementTable self) -> ElementTable"""
8253 this = _IMP_atom.new_ElementTable()
8255 self.this.append(this)
8256 except __builtin__.Exception:
8259 def get_element(self, s):
8260 """get_element(ElementTable self, std::string const & s) -> IMP::atom::Element"""
8261 return _IMP_atom.ElementTable_get_element(self, s)
8264 def get_name(self, e):
8265 """get_name(ElementTable self, IMP::atom::Element e) -> std::string"""
8266 return _IMP_atom.ElementTable_get_name(self, e)
8270 """get_mass(ElementTable self, IMP::atom::Element e) -> IMP::Float"""
8271 return _IMP_atom.ElementTable_get_mass(self, e)
8273 __swig_destroy__ = _IMP_atom.delete_ElementTable
8274 __del__ =
lambda self:
None
8275 ElementTable_swigregister = _IMP_atom.ElementTable_swigregister
8276 ElementTable_swigregister(ElementTable)
8279 def get_element_table():
8280 """get_element_table() -> ElementTable"""
8281 return _IMP_atom.get_element_table()
8282 class Atom(Hierarchy):
8283 """Proxy of C++ IMP::atom::Atom class."""
8285 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8287 def __init__(self, *args):
8289 __init__(IMP::atom::Atom self) -> Atom
8290 __init__(IMP::atom::Atom self, Model m, ParticleIndex id) -> Atom
8291 __init__(IMP::atom::Atom self, _ParticleAdaptor d) -> Atom
8293 this = _IMP_atom.new_Atom(*args)
8295 self.this.append(this)
8296 except __builtin__.Exception:
8299 def show(self, *args):
8301 show(Atom self, _ostream out)
8304 return _IMP_atom.Atom_show(self, *args)
8307 def setup_particle(*args):
8309 setup_particle(Model m, ParticleIndex pi, Atom other) -> Atom
8310 setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
8311 setup_particle(Model m, ParticleIndex pi, AtomType atom_type) -> Atom
8312 setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
8314 return _IMP_atom.Atom_setup_particle(*args)
8316 setup_particle = staticmethod(setup_particle)
8318 def get_is_setup(*args):
8320 get_is_setup(_ParticleAdaptor p) -> bool
8321 get_is_setup(Model m, ParticleIndex pi) -> bool
8323 return _IMP_atom.Atom_get_is_setup(*args)
8325 get_is_setup = staticmethod(get_is_setup)
8327 def get_atom_type(self):
8328 """get_atom_type(Atom self) -> AtomType"""
8329 return _IMP_atom.Atom_get_atom_type(self)
8332 def set_atom_type(self, t):
8333 """set_atom_type(Atom self, AtomType t)"""
8334 return _IMP_atom.Atom_set_atom_type(self, t)
8337 def get_element(self):
8338 """get_element(Atom self) -> IMP::atom::Element"""
8339 return _IMP_atom.Atom_get_element(self)
8342 def set_element(self, e):
8343 """set_element(Atom self, IMP::atom::Element e)"""
8344 return _IMP_atom.Atom_set_element(self, e)
8347 def get_occupancy(self):
8348 """get_occupancy(Atom self) -> double"""
8349 return _IMP_atom.Atom_get_occupancy(self)
8352 def set_occupancy(self, occupancy):
8353 """set_occupancy(Atom self, double occupancy)"""
8354 return _IMP_atom.Atom_set_occupancy(self, occupancy)
8357 def get_temperature_factor(self):
8358 """get_temperature_factor(Atom self) -> double"""
8359 return _IMP_atom.Atom_get_temperature_factor(self)
8362 def set_temperature_factor(self, tempFactor):
8363 """set_temperature_factor(Atom self, double tempFactor)"""
8364 return _IMP_atom.Atom_set_temperature_factor(self, tempFactor)
8367 def get_input_index(self):
8368 """get_input_index(Atom self) -> IMP::Int"""
8369 return _IMP_atom.Atom_get_input_index(self)
8372 def set_input_index(self, t):
8373 """set_input_index(Atom self, IMP::Int t)"""
8374 return _IMP_atom.Atom_set_input_index(self, t)
8377 def get_atom_type_key():
8378 """get_atom_type_key() -> IntKey"""
8379 return _IMP_atom.Atom_get_atom_type_key()
8381 get_atom_type_key = staticmethod(get_atom_type_key)
8383 def get_element_key():
8384 """get_element_key() -> IntKey"""
8385 return _IMP_atom.Atom_get_element_key()
8387 get_element_key = staticmethod(get_element_key)
8389 def get_input_index_key():
8390 """get_input_index_key() -> IntKey"""
8391 return _IMP_atom.Atom_get_input_index_key()
8393 get_input_index_key = staticmethod(get_input_index_key)
8395 def get_occupancy_key():
8396 """get_occupancy_key() -> FloatKey"""
8397 return _IMP_atom.Atom_get_occupancy_key()
8399 get_occupancy_key = staticmethod(get_occupancy_key)
8401 def get_temperature_factor_key():
8402 """get_temperature_factor_key() -> FloatKey"""
8403 return _IMP_atom.Atom_get_temperature_factor_key()
8405 get_temperature_factor_key = staticmethod(get_temperature_factor_key)
8407 def add_attribute(self, *args):
8409 add_attribute(Atom self, FloatKey k, IMP::Float v, bool opt)
8410 add_attribute(Atom self, FloatKey a0, IMP::Float a1)
8411 add_attribute(Atom self, IntKey a0, IMP::Int a1)
8412 add_attribute(Atom self, StringKey a0, IMP::String a1)
8413 add_attribute(Atom self, ParticleIndexKey a0, Particle a1)
8414 add_attribute(Atom self, ObjectKey a0, Object a1)
8416 return _IMP_atom.Atom_add_attribute(self, *args)
8419 def get_value(self, *args):
8421 get_value(Atom self, FloatKey a0) -> IMP::Float
8422 get_value(Atom self, IntKey a0) -> IMP::Int
8423 get_value(Atom self, StringKey a0) -> IMP::String
8424 get_value(Atom self, ParticleIndexKey a0) -> Particle
8425 get_value(Atom self, ObjectKey a0) -> Object
8427 return _IMP_atom.Atom_get_value(self, *args)
8430 def set_value(self, *args):
8432 set_value(Atom self, FloatKey a0, IMP::Float a1)
8433 set_value(Atom self, IntKey a0, IMP::Int a1)
8434 set_value(Atom self, StringKey a0, IMP::String a1)
8435 set_value(Atom self, ParticleIndexKey a0, Particle a1)
8436 set_value(Atom self, ObjectKey a0, Object a1)
8438 return _IMP_atom.Atom_set_value(self, *args)
8441 def remove_attribute(self, *args):
8443 remove_attribute(Atom self, FloatKey a0)
8444 remove_attribute(Atom self, IntKey a0)
8445 remove_attribute(Atom self, StringKey a0)
8446 remove_attribute(Atom self, ParticleIndexKey a0)
8447 remove_attribute(Atom self, ObjectKey a0)
8449 return _IMP_atom.Atom_remove_attribute(self, *args)
8452 def has_attribute(self, *args):
8454 has_attribute(Atom self, FloatKey a0) -> bool
8455 has_attribute(Atom self, IntKey a0) -> bool
8456 has_attribute(Atom self, StringKey a0) -> bool
8457 has_attribute(Atom self, ParticleIndexKey a0) -> bool
8458 has_attribute(Atom self, ObjectKey a0) -> bool
8460 return _IMP_atom.Atom_has_attribute(self, *args)
8463 def get_derivative(self, a0):
8464 """get_derivative(Atom self, FloatKey a0) -> double"""
8465 return _IMP_atom.Atom_get_derivative(self, a0)
8469 """get_name(Atom self) -> std::string"""
8470 return _IMP_atom.Atom_get_name(self)
8473 def clear_caches(self):
8474 """clear_caches(Atom self)"""
8475 return _IMP_atom.Atom_clear_caches(self)
8478 def set_name(self, a0):
8479 """set_name(Atom self, std::string a0)"""
8480 return _IMP_atom.Atom_set_name(self, a0)
8484 """set_check_level(Atom self, IMP::CheckLevel a0)"""
8485 return _IMP_atom.Atom_set_check_level(self, a0)
8488 def add_to_derivative(self, a0, a1, a2):
8489 """add_to_derivative(Atom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
8490 return _IMP_atom.Atom_add_to_derivative(self, a0, a1, a2)
8493 def set_is_optimized(self, a0, a1):
8494 """set_is_optimized(Atom self, FloatKey a0, bool a1)"""
8495 return _IMP_atom.Atom_set_is_optimized(self, a0, a1)
8498 def get_is_optimized(self, a0):
8499 """get_is_optimized(Atom self, FloatKey a0) -> bool"""
8500 return _IMP_atom.Atom_get_is_optimized(self, a0)
8504 """get_check_level(Atom self) -> IMP::CheckLevel"""
8505 return _IMP_atom.Atom_get_check_level(self)
8508 def __eq__(self, *args):
8510 __eq__(Atom self, Atom o) -> bool
8511 __eq__(Atom self, Particle d) -> bool
8513 return _IMP_atom.Atom___eq__(self, *args)
8516 def __ne__(self, *args):
8518 __ne__(Atom self, Atom o) -> bool
8519 __ne__(Atom self, Particle d) -> bool
8521 return _IMP_atom.Atom___ne__(self, *args)
8524 def __le__(self, *args):
8526 __le__(Atom self, Atom o) -> bool
8527 __le__(Atom self, Particle d) -> bool
8529 return _IMP_atom.Atom___le__(self, *args)
8532 def __lt__(self, *args):
8534 __lt__(Atom self, Atom o) -> bool
8535 __lt__(Atom self, Particle d) -> bool
8537 return _IMP_atom.Atom___lt__(self, *args)
8540 def __ge__(self, *args):
8542 __ge__(Atom self, Atom o) -> bool
8543 __ge__(Atom self, Particle d) -> bool
8545 return _IMP_atom.Atom___ge__(self, *args)
8548 def __gt__(self, *args):
8550 __gt__(Atom self, Atom o) -> bool
8551 __gt__(Atom self, Particle d) -> bool
8553 return _IMP_atom.Atom___gt__(self, *args)
8557 """__hash__(Atom self) -> std::size_t"""
8558 return _IMP_atom.Atom___hash__(self)
8562 """__str__(Atom self) -> std::string"""
8563 return _IMP_atom.Atom___str__(self)
8567 """__repr__(Atom self) -> std::string"""
8568 return _IMP_atom.Atom___repr__(self)
8570 __swig_destroy__ = _IMP_atom.delete_Atom
8571 __del__ =
lambda self:
None
8572 Atom_swigregister = _IMP_atom.Atom_swigregister
8573 Atom_swigregister(Atom)
8574 AT_UNKNOWN = cvar.AT_UNKNOWN
8584 AT_HA1 = cvar.AT_HA1
8585 AT_HA2 = cvar.AT_HA2
8586 AT_HA3 = cvar.AT_HA3
8589 AT_HB1 = cvar.AT_HB1
8590 AT_HB2 = cvar.AT_HB2
8591 AT_HB3 = cvar.AT_HB3
8592 AT_OXT = cvar.AT_OXT
8593 AT_CH3 = cvar.AT_CH3
8596 AT_CG1 = cvar.AT_CG1
8597 AT_CG2 = cvar.AT_CG2
8599 AT_HG1 = cvar.AT_HG1
8600 AT_HG2 = cvar.AT_HG2
8601 AT_HG3 = cvar.AT_HG3
8602 AT_HG11 = cvar.AT_HG11
8603 AT_HG21 = cvar.AT_HG21
8604 AT_HG31 = cvar.AT_HG31
8605 AT_HG12 = cvar.AT_HG12
8606 AT_HG13 = cvar.AT_HG13
8607 AT_HG22 = cvar.AT_HG22
8608 AT_HG23 = cvar.AT_HG23
8609 AT_HG32 = cvar.AT_HG32
8611 AT_OG1 = cvar.AT_OG1
8614 AT_CD1 = cvar.AT_CD1
8615 AT_CD2 = cvar.AT_CD2
8617 AT_HD1 = cvar.AT_HD1
8618 AT_HD2 = cvar.AT_HD2
8619 AT_HD3 = cvar.AT_HD3
8620 AT_HD11 = cvar.AT_HD11
8621 AT_HD21 = cvar.AT_HD21
8622 AT_HD31 = cvar.AT_HD31
8623 AT_HD12 = cvar.AT_HD12
8624 AT_HD13 = cvar.AT_HD13
8625 AT_HD22 = cvar.AT_HD22
8626 AT_HD23 = cvar.AT_HD23
8627 AT_HD32 = cvar.AT_HD32
8629 AT_OD1 = cvar.AT_OD1
8630 AT_OD2 = cvar.AT_OD2
8631 AT_ND1 = cvar.AT_ND1
8632 AT_ND2 = cvar.AT_ND2
8634 AT_CE1 = cvar.AT_CE1
8635 AT_CE2 = cvar.AT_CE2
8636 AT_CE3 = cvar.AT_CE3
8638 AT_HE1 = cvar.AT_HE1
8639 AT_HE2 = cvar.AT_HE2
8640 AT_HE3 = cvar.AT_HE3
8641 AT_HE21 = cvar.AT_HE21
8642 AT_HE22 = cvar.AT_HE22
8643 AT_OE1 = cvar.AT_OE1
8644 AT_OE2 = cvar.AT_OE2
8646 AT_NE1 = cvar.AT_NE1
8647 AT_NE2 = cvar.AT_NE2
8649 AT_CZ2 = cvar.AT_CZ2
8650 AT_CZ3 = cvar.AT_CZ3
8653 AT_HZ1 = cvar.AT_HZ1
8654 AT_HZ2 = cvar.AT_HZ2
8655 AT_HZ3 = cvar.AT_HZ3
8656 AT_CH2 = cvar.AT_CH2
8657 AT_NH1 = cvar.AT_NH1
8658 AT_NH2 = cvar.AT_NH2
8661 AT_HH11 = cvar.AT_HH11
8662 AT_HH21 = cvar.AT_HH21
8663 AT_HH2 = cvar.AT_HH2
8664 AT_HH12 = cvar.AT_HH12
8665 AT_HH22 = cvar.AT_HH22
8666 AT_HH13 = cvar.AT_HH13
8667 AT_HH23 = cvar.AT_HH23
8668 AT_HH33 = cvar.AT_HH33
8670 AT_OP1 = cvar.AT_OP1
8671 AT_OP2 = cvar.AT_OP2
8672 AT_OP3 = cvar.AT_OP3
8673 AT_O5p = cvar.AT_O5p
8674 AT_C5p = cvar.AT_C5p
8675 AT_H5p = cvar.AT_H5p
8676 AT_H5pp = cvar.AT_H5pp
8677 AT_C4p = cvar.AT_C4p
8678 AT_H4p = cvar.AT_H4p
8679 AT_O4p = cvar.AT_O4p
8680 AT_C1p = cvar.AT_C1p
8681 AT_H1p = cvar.AT_H1p
8682 AT_C3p = cvar.AT_C3p
8683 AT_H3p = cvar.AT_H3p
8684 AT_O3p = cvar.AT_O3p
8685 AT_C2p = cvar.AT_C2p
8686 AT_H2p = cvar.AT_H2p
8687 AT_H2pp = cvar.AT_H2pp
8688 AT_O2p = cvar.AT_O2p
8689 AT_HO2p = cvar.AT_HO2p
8701 AT_H61 = cvar.AT_H61
8702 AT_H62 = cvar.AT_H62
8706 AT_H21 = cvar.AT_H21
8707 AT_H22 = cvar.AT_H22
8712 AT_H41 = cvar.AT_H41
8713 AT_H42 = cvar.AT_H42
8716 AT_H71 = cvar.AT_H71
8717 AT_H72 = cvar.AT_H72
8718 AT_H73 = cvar.AT_H73
8719 AT_O1A = cvar.AT_O1A
8720 AT_O2A = cvar.AT_O2A
8721 AT_O3A = cvar.AT_O3A
8722 AT_O1B = cvar.AT_O1B
8723 AT_O2B = cvar.AT_O2B
8724 AT_O3B = cvar.AT_O3B
8726 def Atom_setup_particle(*args):
8728 setup_particle(Model m, ParticleIndex pi, Atom other) -> Atom
8729 setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
8730 setup_particle(Model m, ParticleIndex pi, AtomType atom_type) -> Atom
8731 Atom_setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
8733 return _IMP_atom.Atom_setup_particle(*args)
8735 def Atom_get_is_setup(*args):
8737 get_is_setup(_ParticleAdaptor p) -> bool
8738 Atom_get_is_setup(Model m, ParticleIndex pi) -> bool
8740 return _IMP_atom.Atom_get_is_setup(*args)
8742 def Atom_get_atom_type_key():
8743 """Atom_get_atom_type_key() -> IntKey"""
8744 return _IMP_atom.Atom_get_atom_type_key()
8746 def Atom_get_element_key():
8747 """Atom_get_element_key() -> IntKey"""
8748 return _IMP_atom.Atom_get_element_key()
8750 def Atom_get_input_index_key():
8751 """Atom_get_input_index_key() -> IntKey"""
8752 return _IMP_atom.Atom_get_input_index_key()
8754 def Atom_get_occupancy_key():
8755 """Atom_get_occupancy_key() -> FloatKey"""
8756 return _IMP_atom.Atom_get_occupancy_key()
8758 def Atom_get_temperature_factor_key():
8759 """Atom_get_temperature_factor_key() -> FloatKey"""
8760 return _IMP_atom.Atom_get_temperature_factor_key()
8765 get_residue(Hierarchy mhd, unsigned int index) -> Hierarchy
8766 get_residue(Atom d, bool nothrow=False) -> Residue
8767 get_residue(Atom d) -> Residue
8769 return _IMP_atom.get_residue(*args)
8772 """get_atom(Residue rd, AtomType at) -> Atom"""
8773 return _IMP_atom.get_atom(rd, at)
8776 """add_atom_type(std::string name, IMP::atom::Element e) -> AtomType"""
8777 return _IMP_atom.add_atom_type(name, e)
8779 def get_element_for_atom_type(at):
8780 """get_element_for_atom_type(AtomType at) -> IMP::atom::Element"""
8781 return _IMP_atom.get_element_for_atom_type(at)
8784 """get_atom_type_exists(std::string name) -> bool"""
8785 return _IMP_atom.get_atom_type_exists(name)
8786 class Residue(Hierarchy):
8787 """Proxy of C++ IMP::atom::Residue class."""
8789 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8791 def __init__(self, *args):
8793 __init__(IMP::atom::Residue self) -> Residue
8794 __init__(IMP::atom::Residue self, Model m, ParticleIndex id) -> Residue
8795 __init__(IMP::atom::Residue self, _ParticleAdaptor d) -> Residue
8797 this = _IMP_atom.new_Residue(*args)
8799 self.this.append(this)
8800 except __builtin__.Exception:
8803 def show(self, *args):
8805 show(Residue self, _ostream out)
8808 return _IMP_atom.Residue_show(self, *args)
8811 def setup_particle(*args):
8813 setup_particle(Model m, ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
8814 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
8815 setup_particle(Model m, ParticleIndex pi, ResidueType t, int index) -> Residue
8816 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
8817 setup_particle(Model m, ParticleIndex pi, ResidueType t) -> Residue
8818 setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
8819 setup_particle(Model m, ParticleIndex pi, Residue other) -> Residue
8820 setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
8822 return _IMP_atom.Residue_setup_particle(*args)
8824 setup_particle = staticmethod(setup_particle)
8826 def get_is_setup(*args):
8828 get_is_setup(_ParticleAdaptor p) -> bool
8829 get_is_setup(Model m, ParticleIndex pi) -> bool
8831 return _IMP_atom.Residue_get_is_setup(*args)
8833 get_is_setup = staticmethod(get_is_setup)
8835 def get_residue_type(self):
8836 """get_residue_type(Residue self) -> ResidueType"""
8837 return _IMP_atom.Residue_get_residue_type(self)
8840 def set_residue_type(self, t):
8841 """set_residue_type(Residue self, ResidueType t)"""
8842 return _IMP_atom.Residue_set_residue_type(self, t)
8845 def get_is_protein(self):
8846 """get_is_protein(Residue self) -> bool"""
8847 return _IMP_atom.Residue_get_is_protein(self)
8850 def get_is_dna(self):
8851 """get_is_dna(Residue self) -> bool"""
8852 return _IMP_atom.Residue_get_is_dna(self)
8855 def get_is_rna(self):
8856 """get_is_rna(Residue self) -> bool"""
8857 return _IMP_atom.Residue_get_is_rna(self)
8861 """get_index(Residue self) -> IMP::Int"""
8862 return _IMP_atom.Residue_get_index(self)
8865 def set_index(self, t):
8866 """set_index(Residue self, IMP::Int t)"""
8867 return _IMP_atom.Residue_set_index(self, t)
8870 def get_insertion_code(self):
8871 """get_insertion_code(Residue self) -> char"""
8872 return _IMP_atom.Residue_get_insertion_code(self)
8875 def set_insertion_code(self, insertion_code):
8876 """set_insertion_code(Residue self, char insertion_code)"""
8877 return _IMP_atom.Residue_set_insertion_code(self, insertion_code)
8880 def get_index_key():
8881 """get_index_key() -> IntKey"""
8882 return _IMP_atom.Residue_get_index_key()
8884 get_index_key = staticmethod(get_index_key)
8886 def get_residue_type_key():
8887 """get_residue_type_key() -> IntKey"""
8888 return _IMP_atom.Residue_get_residue_type_key()
8890 get_residue_type_key = staticmethod(get_residue_type_key)
8892 def get_insertion_code_key():
8893 """get_insertion_code_key() -> IntKey"""
8894 return _IMP_atom.Residue_get_insertion_code_key()
8896 get_insertion_code_key = staticmethod(get_insertion_code_key)
8898 def add_attribute(self, *args):
8900 add_attribute(Residue self, FloatKey k, IMP::Float v, bool opt)
8901 add_attribute(Residue self, FloatKey a0, IMP::Float a1)
8902 add_attribute(Residue self, IntKey a0, IMP::Int a1)
8903 add_attribute(Residue self, StringKey a0, IMP::String a1)
8904 add_attribute(Residue self, ParticleIndexKey a0, Particle a1)
8905 add_attribute(Residue self, ObjectKey a0, Object a1)
8907 return _IMP_atom.Residue_add_attribute(self, *args)
8910 def get_value(self, *args):
8912 get_value(Residue self, FloatKey a0) -> IMP::Float
8913 get_value(Residue self, IntKey a0) -> IMP::Int
8914 get_value(Residue self, StringKey a0) -> IMP::String
8915 get_value(Residue self, ParticleIndexKey a0) -> Particle
8916 get_value(Residue self, ObjectKey a0) -> Object
8918 return _IMP_atom.Residue_get_value(self, *args)
8921 def set_value(self, *args):
8923 set_value(Residue self, FloatKey a0, IMP::Float a1)
8924 set_value(Residue self, IntKey a0, IMP::Int a1)
8925 set_value(Residue self, StringKey a0, IMP::String a1)
8926 set_value(Residue self, ParticleIndexKey a0, Particle a1)
8927 set_value(Residue self, ObjectKey a0, Object a1)
8929 return _IMP_atom.Residue_set_value(self, *args)
8932 def remove_attribute(self, *args):
8934 remove_attribute(Residue self, FloatKey a0)
8935 remove_attribute(Residue self, IntKey a0)
8936 remove_attribute(Residue self, StringKey a0)
8937 remove_attribute(Residue self, ParticleIndexKey a0)
8938 remove_attribute(Residue self, ObjectKey a0)
8940 return _IMP_atom.Residue_remove_attribute(self, *args)
8943 def has_attribute(self, *args):
8945 has_attribute(Residue self, FloatKey a0) -> bool
8946 has_attribute(Residue self, IntKey a0) -> bool
8947 has_attribute(Residue self, StringKey a0) -> bool
8948 has_attribute(Residue self, ParticleIndexKey a0) -> bool
8949 has_attribute(Residue self, ObjectKey a0) -> bool
8951 return _IMP_atom.Residue_has_attribute(self, *args)
8954 def get_derivative(self, a0):
8955 """get_derivative(Residue self, FloatKey a0) -> double"""
8956 return _IMP_atom.Residue_get_derivative(self, a0)
8960 """get_name(Residue self) -> std::string"""
8961 return _IMP_atom.Residue_get_name(self)
8964 def clear_caches(self):
8965 """clear_caches(Residue self)"""
8966 return _IMP_atom.Residue_clear_caches(self)
8969 def set_name(self, a0):
8970 """set_name(Residue self, std::string a0)"""
8971 return _IMP_atom.Residue_set_name(self, a0)
8975 """set_check_level(Residue self, IMP::CheckLevel a0)"""
8976 return _IMP_atom.Residue_set_check_level(self, a0)
8979 def add_to_derivative(self, a0, a1, a2):
8980 """add_to_derivative(Residue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
8981 return _IMP_atom.Residue_add_to_derivative(self, a0, a1, a2)
8984 def set_is_optimized(self, a0, a1):
8985 """set_is_optimized(Residue self, FloatKey a0, bool a1)"""
8986 return _IMP_atom.Residue_set_is_optimized(self, a0, a1)
8989 def get_is_optimized(self, a0):
8990 """get_is_optimized(Residue self, FloatKey a0) -> bool"""
8991 return _IMP_atom.Residue_get_is_optimized(self, a0)
8995 """get_check_level(Residue self) -> IMP::CheckLevel"""
8996 return _IMP_atom.Residue_get_check_level(self)
8999 def __eq__(self, *args):
9001 __eq__(Residue self, Residue o) -> bool
9002 __eq__(Residue self, Particle d) -> bool
9004 return _IMP_atom.Residue___eq__(self, *args)
9007 def __ne__(self, *args):
9009 __ne__(Residue self, Residue o) -> bool
9010 __ne__(Residue self, Particle d) -> bool
9012 return _IMP_atom.Residue___ne__(self, *args)
9015 def __le__(self, *args):
9017 __le__(Residue self, Residue o) -> bool
9018 __le__(Residue self, Particle d) -> bool
9020 return _IMP_atom.Residue___le__(self, *args)
9023 def __lt__(self, *args):
9025 __lt__(Residue self, Residue o) -> bool
9026 __lt__(Residue self, Particle d) -> bool
9028 return _IMP_atom.Residue___lt__(self, *args)
9031 def __ge__(self, *args):
9033 __ge__(Residue self, Residue o) -> bool
9034 __ge__(Residue self, Particle d) -> bool
9036 return _IMP_atom.Residue___ge__(self, *args)
9039 def __gt__(self, *args):
9041 __gt__(Residue self, Residue o) -> bool
9042 __gt__(Residue self, Particle d) -> bool
9044 return _IMP_atom.Residue___gt__(self, *args)
9048 """__hash__(Residue self) -> std::size_t"""
9049 return _IMP_atom.Residue___hash__(self)
9053 """__str__(Residue self) -> std::string"""
9054 return _IMP_atom.Residue___str__(self)
9058 """__repr__(Residue self) -> std::string"""
9059 return _IMP_atom.Residue___repr__(self)
9061 __swig_destroy__ = _IMP_atom.delete_Residue
9062 __del__ =
lambda self:
None
9063 Residue_swigregister = _IMP_atom.Residue_swigregister
9064 Residue_swigregister(Residue)
9101 def Residue_setup_particle(*args):
9103 setup_particle(Model m, ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
9104 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
9105 setup_particle(Model m, ParticleIndex pi, ResidueType t, int index) -> Residue
9106 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
9107 setup_particle(Model m, ParticleIndex pi, ResidueType t) -> Residue
9108 setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
9109 setup_particle(Model m, ParticleIndex pi, Residue other) -> Residue
9110 Residue_setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
9112 return _IMP_atom.Residue_setup_particle(*args)
9114 def Residue_get_is_setup(*args):
9116 get_is_setup(_ParticleAdaptor p) -> bool
9117 Residue_get_is_setup(Model m, ParticleIndex pi) -> bool
9119 return _IMP_atom.Residue_get_is_setup(*args)
9121 def Residue_get_index_key():
9122 """Residue_get_index_key() -> IntKey"""
9123 return _IMP_atom.Residue_get_index_key()
9125 def Residue_get_residue_type_key():
9126 """Residue_get_residue_type_key() -> IntKey"""
9127 return _IMP_atom.Residue_get_residue_type_key()
9129 def Residue_get_insertion_code_key():
9130 """Residue_get_insertion_code_key() -> IntKey"""
9131 return _IMP_atom.Residue_get_insertion_code_key()
9135 """get_next_residue(Residue rd) -> Hierarchy"""
9136 return _IMP_atom.get_next_residue(rd)
9139 """get_previous_residue(Residue rd) -> Hierarchy"""
9140 return _IMP_atom.get_previous_residue(rd)
9143 """get_one_letter_code(ResidueType c) -> char"""
9144 return _IMP_atom.get_one_letter_code(c)
9145 BALLS = _IMP_atom.BALLS
9146 DENSITIES = _IMP_atom.DENSITIES
9147 class Representation(Hierarchy):
9148 """Proxy of C++ IMP::atom::Representation class."""
9150 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9152 def setup_particle(*args):
9154 setup_particle(Model m, ParticleIndex pi) -> Representation
9155 setup_particle(_ParticleAdaptor decorator) -> Representation
9156 setup_particle(Model m, ParticleIndex pi, double resolution) -> Representation
9157 setup_particle(_ParticleAdaptor decorator, double resolution) -> Representation
9158 setup_particle(Model m, ParticleIndex pi, Representation other) -> Representation
9159 setup_particle(_ParticleAdaptor decorator, Representation other) -> Representation
9161 return _IMP_atom.Representation_setup_particle(*args)
9163 setup_particle = staticmethod(setup_particle)
9165 def __init__(self, *args):
9167 __init__(IMP::atom::Representation self) -> Representation
9168 __init__(IMP::atom::Representation self, Model m, ParticleIndex id) -> Representation
9169 __init__(IMP::atom::Representation self, _ParticleAdaptor d) -> Representation
9171 this = _IMP_atom.new_Representation(*args)
9173 self.this.append(this)
9174 except __builtin__.Exception:
9177 def show(self, *args):
9179 show(Representation self, _ostream out)
9180 show(Representation self)
9182 return _IMP_atom.Representation_show(self, *args)
9185 def get_is_setup(*args):
9187 get_is_setup(_ParticleAdaptor p) -> bool
9188 get_is_setup(Model m, ParticleIndex pi) -> bool
9190 return _IMP_atom.Representation_get_is_setup(*args)
9192 get_is_setup = staticmethod(get_is_setup)
9196 get_representation(Representation self, double resolution, IMP::atom::RepresentationType type) -> Hierarchy
9197 get_representation(Representation self, double resolution) -> Hierarchy
9199 return _IMP_atom.Representation_get_representation(self, *args)
9202 def get_representations(self, *args):
9204 get_representations(Representation self, IMP::atom::RepresentationType type) -> IMP::atom::Hierarchies
9205 get_representations(Representation self) -> IMP::atom::Hierarchies
9207 return _IMP_atom.Representation_get_representations(self, *args)
9210 def add_representation(self, *args):
9212 add_representation(Representation self, _ParticleIndexAdaptor rep, IMP::atom::RepresentationType type, double resolution=-1)
9213 add_representation(Representation self, _ParticleIndexAdaptor rep, IMP::atom::RepresentationType type)
9214 add_representation(Representation self, _ParticleIndexAdaptor rep)
9216 return _IMP_atom.Representation_add_representation(self, *args)
9219 def get_resolutions(self, *args):
9221 get_resolutions(Representation self, IMP::atom::RepresentationType type) -> IMP::Floats
9222 get_resolutions(Representation self) -> IMP::Floats
9224 return _IMP_atom.Representation_get_resolutions(self, *args)
9227 def update_parents(self):
9228 """update_parents(Representation self)"""
9229 return _IMP_atom.Representation_update_parents(self)
9232 def add_attribute(self, *args):
9234 add_attribute(Representation self, FloatKey k, IMP::Float v, bool opt)
9235 add_attribute(Representation self, FloatKey a0, IMP::Float a1)
9236 add_attribute(Representation self, IntKey a0, IMP::Int a1)
9237 add_attribute(Representation self, StringKey a0, IMP::String a1)
9238 add_attribute(Representation self, ParticleIndexKey a0, Particle a1)
9239 add_attribute(Representation self, ObjectKey a0, Object a1)
9241 return _IMP_atom.Representation_add_attribute(self, *args)
9244 def get_value(self, *args):
9246 get_value(Representation self, FloatKey a0) -> IMP::Float
9247 get_value(Representation self, IntKey a0) -> IMP::Int
9248 get_value(Representation self, StringKey a0) -> IMP::String
9249 get_value(Representation self, ParticleIndexKey a0) -> Particle
9250 get_value(Representation self, ObjectKey a0) -> Object
9252 return _IMP_atom.Representation_get_value(self, *args)
9255 def set_value(self, *args):
9257 set_value(Representation self, FloatKey a0, IMP::Float a1)
9258 set_value(Representation self, IntKey a0, IMP::Int a1)
9259 set_value(Representation self, StringKey a0, IMP::String a1)
9260 set_value(Representation self, ParticleIndexKey a0, Particle a1)
9261 set_value(Representation self, ObjectKey a0, Object a1)
9263 return _IMP_atom.Representation_set_value(self, *args)
9266 def remove_attribute(self, *args):
9268 remove_attribute(Representation self, FloatKey a0)
9269 remove_attribute(Representation self, IntKey a0)
9270 remove_attribute(Representation self, StringKey a0)
9271 remove_attribute(Representation self, ParticleIndexKey a0)
9272 remove_attribute(Representation self, ObjectKey a0)
9274 return _IMP_atom.Representation_remove_attribute(self, *args)
9277 def has_attribute(self, *args):
9279 has_attribute(Representation self, FloatKey a0) -> bool
9280 has_attribute(Representation self, IntKey a0) -> bool
9281 has_attribute(Representation self, StringKey a0) -> bool
9282 has_attribute(Representation self, ParticleIndexKey a0) -> bool
9283 has_attribute(Representation self, ObjectKey a0) -> bool
9285 return _IMP_atom.Representation_has_attribute(self, *args)
9288 def get_derivative(self, a0):
9289 """get_derivative(Representation self, FloatKey a0) -> double"""
9290 return _IMP_atom.Representation_get_derivative(self, a0)
9294 """get_name(Representation self) -> std::string"""
9295 return _IMP_atom.Representation_get_name(self)
9298 def clear_caches(self):
9299 """clear_caches(Representation self)"""
9300 return _IMP_atom.Representation_clear_caches(self)
9303 def set_name(self, a0):
9304 """set_name(Representation self, std::string a0)"""
9305 return _IMP_atom.Representation_set_name(self, a0)
9309 """set_check_level(Representation self, IMP::CheckLevel a0)"""
9310 return _IMP_atom.Representation_set_check_level(self, a0)
9313 def add_to_derivative(self, a0, a1, a2):
9314 """add_to_derivative(Representation self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
9315 return _IMP_atom.Representation_add_to_derivative(self, a0, a1, a2)
9318 def set_is_optimized(self, a0, a1):
9319 """set_is_optimized(Representation self, FloatKey a0, bool a1)"""
9320 return _IMP_atom.Representation_set_is_optimized(self, a0, a1)
9323 def get_is_optimized(self, a0):
9324 """get_is_optimized(Representation self, FloatKey a0) -> bool"""
9325 return _IMP_atom.Representation_get_is_optimized(self, a0)
9329 """get_check_level(Representation self) -> IMP::CheckLevel"""
9330 return _IMP_atom.Representation_get_check_level(self)
9333 def __eq__(self, *args):
9335 __eq__(Representation self, Representation o) -> bool
9336 __eq__(Representation self, Particle d) -> bool
9338 return _IMP_atom.Representation___eq__(self, *args)
9341 def __ne__(self, *args):
9343 __ne__(Representation self, Representation o) -> bool
9344 __ne__(Representation self, Particle d) -> bool
9346 return _IMP_atom.Representation___ne__(self, *args)
9349 def __le__(self, *args):
9351 __le__(Representation self, Representation o) -> bool
9352 __le__(Representation self, Particle d) -> bool
9354 return _IMP_atom.Representation___le__(self, *args)
9357 def __lt__(self, *args):
9359 __lt__(Representation self, Representation o) -> bool
9360 __lt__(Representation self, Particle d) -> bool
9362 return _IMP_atom.Representation___lt__(self, *args)
9365 def __ge__(self, *args):
9367 __ge__(Representation self, Representation o) -> bool
9368 __ge__(Representation self, Particle d) -> bool
9370 return _IMP_atom.Representation___ge__(self, *args)
9373 def __gt__(self, *args):
9375 __gt__(Representation self, Representation o) -> bool
9376 __gt__(Representation self, Particle d) -> bool
9378 return _IMP_atom.Representation___gt__(self, *args)
9382 """__hash__(Representation self) -> std::size_t"""
9383 return _IMP_atom.Representation___hash__(self)
9387 """__str__(Representation self) -> std::string"""
9388 return _IMP_atom.Representation___str__(self)
9392 """__repr__(Representation self) -> std::string"""
9393 return _IMP_atom.Representation___repr__(self)
9395 __swig_destroy__ = _IMP_atom.delete_Representation
9396 __del__ =
lambda self:
None
9397 Representation_swigregister = _IMP_atom.Representation_swigregister
9398 Representation_swigregister(Representation)
9399 ALL_RESOLUTIONS = cvar.ALL_RESOLUTIONS
9401 def Representation_setup_particle(*args):
9403 setup_particle(Model m, ParticleIndex pi) -> Representation
9404 setup_particle(_ParticleAdaptor decorator) -> Representation
9405 setup_particle(Model m, ParticleIndex pi, double resolution) -> Representation
9406 setup_particle(_ParticleAdaptor decorator, double resolution) -> Representation
9407 setup_particle(Model m, ParticleIndex pi, Representation other) -> Representation
9408 Representation_setup_particle(_ParticleAdaptor decorator, Representation other) -> Representation
9410 return _IMP_atom.Representation_setup_particle(*args)
9412 def Representation_get_is_setup(*args):
9414 get_is_setup(_ParticleAdaptor p) -> bool
9415 Representation_get_is_setup(Model m, ParticleIndex pi) -> bool
9417 return _IMP_atom.Representation_get_is_setup(*args)
9422 get_resolution(Model m, ParticleIndex pi) -> double
9423 get_resolution(Hierarchy h) -> double
9425 return _IMP_atom.get_resolution(*args)
9429 get_representation(Hierarchy h, bool nothrow=False) -> Representation
9430 get_representation(Hierarchy h) -> Representation
9432 return _IMP_atom.get_representation(h, nothrow)
9436 show_with_representations(Hierarchy h, _ostream out)
9437 show_with_representations(Hierarchy h)
9439 return _IMP_atom.show_with_representations(*args)
9440 class State(Hierarchy):
9441 """Proxy of C++ IMP::atom::State class."""
9443 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9445 def setup_particle(*args):
9447 setup_particle(Model m, ParticleIndex pi, unsigned int index) -> State
9448 setup_particle(_ParticleAdaptor decorator, unsigned int index) -> State
9449 setup_particle(Model m, ParticleIndex pi, State other) -> State
9450 setup_particle(_ParticleAdaptor decorator, State other) -> State
9452 return _IMP_atom.State_setup_particle(*args)
9454 setup_particle = staticmethod(setup_particle)
9456 def __init__(self, *args):
9458 __init__(IMP::atom::State self) -> State
9459 __init__(IMP::atom::State self, Model m, ParticleIndex id) -> State
9460 __init__(IMP::atom::State self, _ParticleAdaptor d) -> State
9462 this = _IMP_atom.new_State(*args)
9464 self.this.append(this)
9465 except __builtin__.Exception:
9468 def show(self, *args):
9470 show(State self, _ostream out)
9473 return _IMP_atom.State_show(self, *args)
9476 def get_is_setup(*args):
9478 get_is_setup(_ParticleAdaptor p) -> bool
9479 get_is_setup(Model m, ParticleIndex pi) -> bool
9481 return _IMP_atom.State_get_is_setup(*args)
9483 get_is_setup = staticmethod(get_is_setup)
9486 """get_state_index(State self) -> unsigned int"""
9487 return _IMP_atom.State_get_state_index(self)
9490 def add_attribute(self, *args):
9492 add_attribute(State self, FloatKey k, IMP::Float v, bool opt)
9493 add_attribute(State self, FloatKey a0, IMP::Float a1)
9494 add_attribute(State self, IntKey a0, IMP::Int a1)
9495 add_attribute(State self, StringKey a0, IMP::String a1)
9496 add_attribute(State self, ParticleIndexKey a0, Particle a1)
9497 add_attribute(State self, ObjectKey a0, Object a1)
9499 return _IMP_atom.State_add_attribute(self, *args)
9502 def get_value(self, *args):
9504 get_value(State self, FloatKey a0) -> IMP::Float
9505 get_value(State self, IntKey a0) -> IMP::Int
9506 get_value(State self, StringKey a0) -> IMP::String
9507 get_value(State self, ParticleIndexKey a0) -> Particle
9508 get_value(State self, ObjectKey a0) -> Object
9510 return _IMP_atom.State_get_value(self, *args)
9513 def set_value(self, *args):
9515 set_value(State self, FloatKey a0, IMP::Float a1)
9516 set_value(State self, IntKey a0, IMP::Int a1)
9517 set_value(State self, StringKey a0, IMP::String a1)
9518 set_value(State self, ParticleIndexKey a0, Particle a1)
9519 set_value(State self, ObjectKey a0, Object a1)
9521 return _IMP_atom.State_set_value(self, *args)
9524 def remove_attribute(self, *args):
9526 remove_attribute(State self, FloatKey a0)
9527 remove_attribute(State self, IntKey a0)
9528 remove_attribute(State self, StringKey a0)
9529 remove_attribute(State self, ParticleIndexKey a0)
9530 remove_attribute(State self, ObjectKey a0)
9532 return _IMP_atom.State_remove_attribute(self, *args)
9535 def has_attribute(self, *args):
9537 has_attribute(State self, FloatKey a0) -> bool
9538 has_attribute(State self, IntKey a0) -> bool
9539 has_attribute(State self, StringKey a0) -> bool
9540 has_attribute(State self, ParticleIndexKey a0) -> bool
9541 has_attribute(State self, ObjectKey a0) -> bool
9543 return _IMP_atom.State_has_attribute(self, *args)
9546 def get_derivative(self, a0):
9547 """get_derivative(State self, FloatKey a0) -> double"""
9548 return _IMP_atom.State_get_derivative(self, a0)
9552 """get_name(State self) -> std::string"""
9553 return _IMP_atom.State_get_name(self)
9556 def clear_caches(self):
9557 """clear_caches(State self)"""
9558 return _IMP_atom.State_clear_caches(self)
9561 def set_name(self, a0):
9562 """set_name(State self, std::string a0)"""
9563 return _IMP_atom.State_set_name(self, a0)
9567 """set_check_level(State self, IMP::CheckLevel a0)"""
9568 return _IMP_atom.State_set_check_level(self, a0)
9571 def add_to_derivative(self, a0, a1, a2):
9572 """add_to_derivative(State self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
9573 return _IMP_atom.State_add_to_derivative(self, a0, a1, a2)
9576 def set_is_optimized(self, a0, a1):
9577 """set_is_optimized(State self, FloatKey a0, bool a1)"""
9578 return _IMP_atom.State_set_is_optimized(self, a0, a1)
9581 def get_is_optimized(self, a0):
9582 """get_is_optimized(State self, FloatKey a0) -> bool"""
9583 return _IMP_atom.State_get_is_optimized(self, a0)
9587 """get_check_level(State self) -> IMP::CheckLevel"""
9588 return _IMP_atom.State_get_check_level(self)
9591 def __eq__(self, *args):
9593 __eq__(State self, State o) -> bool
9594 __eq__(State self, Particle d) -> bool
9596 return _IMP_atom.State___eq__(self, *args)
9599 def __ne__(self, *args):
9601 __ne__(State self, State o) -> bool
9602 __ne__(State self, Particle d) -> bool
9604 return _IMP_atom.State___ne__(self, *args)
9607 def __le__(self, *args):
9609 __le__(State self, State o) -> bool
9610 __le__(State self, Particle d) -> bool
9612 return _IMP_atom.State___le__(self, *args)
9615 def __lt__(self, *args):
9617 __lt__(State self, State o) -> bool
9618 __lt__(State self, Particle d) -> bool
9620 return _IMP_atom.State___lt__(self, *args)
9623 def __ge__(self, *args):
9625 __ge__(State self, State o) -> bool
9626 __ge__(State self, Particle d) -> bool
9628 return _IMP_atom.State___ge__(self, *args)
9631 def __gt__(self, *args):
9633 __gt__(State self, State o) -> bool
9634 __gt__(State self, Particle d) -> bool
9636 return _IMP_atom.State___gt__(self, *args)
9640 """__hash__(State self) -> std::size_t"""
9641 return _IMP_atom.State___hash__(self)
9645 """__str__(State self) -> std::string"""
9646 return _IMP_atom.State___str__(self)
9650 """__repr__(State self) -> std::string"""
9651 return _IMP_atom.State___repr__(self)
9653 __swig_destroy__ = _IMP_atom.delete_State
9654 __del__ =
lambda self:
None
9655 State_swigregister = _IMP_atom.State_swigregister
9656 State_swigregister(State)
9658 def State_setup_particle(*args):
9660 setup_particle(Model m, ParticleIndex pi, unsigned int index) -> State
9661 setup_particle(_ParticleAdaptor decorator, unsigned int index) -> State
9662 setup_particle(Model m, ParticleIndex pi, State other) -> State
9663 State_setup_particle(_ParticleAdaptor decorator, State other) -> State
9665 return _IMP_atom.State_setup_particle(*args)
9667 def State_get_is_setup(*args):
9669 get_is_setup(_ParticleAdaptor p) -> bool
9670 State_get_is_setup(Model m, ParticleIndex pi) -> bool
9672 return _IMP_atom.State_get_is_setup(*args)
9676 """get_state_index(Hierarchy h) -> int"""
9677 return _IMP_atom.get_state_index(h)
9680 """get_phi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
9681 return _IMP_atom.get_phi_dihedral_atoms(rd)
9684 """get_psi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
9685 return _IMP_atom.get_psi_dihedral_atoms(rd)
9686 class Molecule(Hierarchy):
9687 """Proxy of C++ IMP::atom::Molecule class."""
9689 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9691 def __init__(self, *args):
9693 __init__(IMP::atom::Molecule self) -> Molecule
9694 __init__(IMP::atom::Molecule self, Model m, ParticleIndex id) -> Molecule
9695 __init__(IMP::atom::Molecule self, _ParticleAdaptor d) -> Molecule
9697 this = _IMP_atom.new_Molecule(*args)
9699 self.this.append(this)
9700 except __builtin__.Exception:
9703 def show(self, *args):
9705 show(Molecule self, _ostream out)
9708 return _IMP_atom.Molecule_show(self, *args)
9711 def setup_particle(*args):
9713 setup_particle(Model m, ParticleIndex pi) -> Molecule
9714 setup_particle(_ParticleAdaptor decorator) -> Molecule
9715 setup_particle(Model m, ParticleIndex pi, Molecule other) -> Molecule
9716 setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
9718 return _IMP_atom.Molecule_setup_particle(*args)
9720 setup_particle = staticmethod(setup_particle)
9722 def get_is_setup(*args):
9724 get_is_setup(_ParticleAdaptor p) -> bool
9725 get_is_setup(Model m, ParticleIndex pi) -> bool
9727 return _IMP_atom.Molecule_get_is_setup(*args)
9729 get_is_setup = staticmethod(get_is_setup)
9731 def add_attribute(self, *args):
9733 add_attribute(Molecule self, FloatKey k, IMP::Float v, bool opt)
9734 add_attribute(Molecule self, FloatKey a0, IMP::Float a1)
9735 add_attribute(Molecule self, IntKey a0, IMP::Int a1)
9736 add_attribute(Molecule self, StringKey a0, IMP::String a1)
9737 add_attribute(Molecule self, ParticleIndexKey a0, Particle a1)
9738 add_attribute(Molecule self, ObjectKey a0, Object a1)
9740 return _IMP_atom.Molecule_add_attribute(self, *args)
9743 def get_value(self, *args):
9745 get_value(Molecule self, FloatKey a0) -> IMP::Float
9746 get_value(Molecule self, IntKey a0) -> IMP::Int
9747 get_value(Molecule self, StringKey a0) -> IMP::String
9748 get_value(Molecule self, ParticleIndexKey a0) -> Particle
9749 get_value(Molecule self, ObjectKey a0) -> Object
9751 return _IMP_atom.Molecule_get_value(self, *args)
9754 def set_value(self, *args):
9756 set_value(Molecule self, FloatKey a0, IMP::Float a1)
9757 set_value(Molecule self, IntKey a0, IMP::Int a1)
9758 set_value(Molecule self, StringKey a0, IMP::String a1)
9759 set_value(Molecule self, ParticleIndexKey a0, Particle a1)
9760 set_value(Molecule self, ObjectKey a0, Object a1)
9762 return _IMP_atom.Molecule_set_value(self, *args)
9765 def remove_attribute(self, *args):
9767 remove_attribute(Molecule self, FloatKey a0)
9768 remove_attribute(Molecule self, IntKey a0)
9769 remove_attribute(Molecule self, StringKey a0)
9770 remove_attribute(Molecule self, ParticleIndexKey a0)
9771 remove_attribute(Molecule self, ObjectKey a0)
9773 return _IMP_atom.Molecule_remove_attribute(self, *args)
9776 def has_attribute(self, *args):
9778 has_attribute(Molecule self, FloatKey a0) -> bool
9779 has_attribute(Molecule self, IntKey a0) -> bool
9780 has_attribute(Molecule self, StringKey a0) -> bool
9781 has_attribute(Molecule self, ParticleIndexKey a0) -> bool
9782 has_attribute(Molecule self, ObjectKey a0) -> bool
9784 return _IMP_atom.Molecule_has_attribute(self, *args)
9787 def get_derivative(self, a0):
9788 """get_derivative(Molecule self, FloatKey a0) -> double"""
9789 return _IMP_atom.Molecule_get_derivative(self, a0)
9793 """get_name(Molecule self) -> std::string"""
9794 return _IMP_atom.Molecule_get_name(self)
9797 def clear_caches(self):
9798 """clear_caches(Molecule self)"""
9799 return _IMP_atom.Molecule_clear_caches(self)
9802 def set_name(self, a0):
9803 """set_name(Molecule self, std::string a0)"""
9804 return _IMP_atom.Molecule_set_name(self, a0)
9808 """set_check_level(Molecule self, IMP::CheckLevel a0)"""
9809 return _IMP_atom.Molecule_set_check_level(self, a0)
9812 def add_to_derivative(self, a0, a1, a2):
9813 """add_to_derivative(Molecule self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
9814 return _IMP_atom.Molecule_add_to_derivative(self, a0, a1, a2)
9817 def set_is_optimized(self, a0, a1):
9818 """set_is_optimized(Molecule self, FloatKey a0, bool a1)"""
9819 return _IMP_atom.Molecule_set_is_optimized(self, a0, a1)
9822 def get_is_optimized(self, a0):
9823 """get_is_optimized(Molecule self, FloatKey a0) -> bool"""
9824 return _IMP_atom.Molecule_get_is_optimized(self, a0)
9828 """get_check_level(Molecule self) -> IMP::CheckLevel"""
9829 return _IMP_atom.Molecule_get_check_level(self)
9832 def __eq__(self, *args):
9834 __eq__(Molecule self, Molecule o) -> bool
9835 __eq__(Molecule self, Particle d) -> bool
9837 return _IMP_atom.Molecule___eq__(self, *args)
9840 def __ne__(self, *args):
9842 __ne__(Molecule self, Molecule o) -> bool
9843 __ne__(Molecule self, Particle d) -> bool
9845 return _IMP_atom.Molecule___ne__(self, *args)
9848 def __le__(self, *args):
9850 __le__(Molecule self, Molecule o) -> bool
9851 __le__(Molecule self, Particle d) -> bool
9853 return _IMP_atom.Molecule___le__(self, *args)
9856 def __lt__(self, *args):
9858 __lt__(Molecule self, Molecule o) -> bool
9859 __lt__(Molecule self, Particle d) -> bool
9861 return _IMP_atom.Molecule___lt__(self, *args)
9864 def __ge__(self, *args):
9866 __ge__(Molecule self, Molecule o) -> bool
9867 __ge__(Molecule self, Particle d) -> bool
9869 return _IMP_atom.Molecule___ge__(self, *args)
9872 def __gt__(self, *args):
9874 __gt__(Molecule self, Molecule o) -> bool
9875 __gt__(Molecule self, Particle d) -> bool
9877 return _IMP_atom.Molecule___gt__(self, *args)
9881 """__hash__(Molecule self) -> std::size_t"""
9882 return _IMP_atom.Molecule___hash__(self)
9886 """__str__(Molecule self) -> std::string"""
9887 return _IMP_atom.Molecule___str__(self)
9891 """__repr__(Molecule self) -> std::string"""
9892 return _IMP_atom.Molecule___repr__(self)
9894 __swig_destroy__ = _IMP_atom.delete_Molecule
9895 __del__ =
lambda self:
None
9896 Molecule_swigregister = _IMP_atom.Molecule_swigregister
9897 Molecule_swigregister(Molecule)
9899 def Molecule_setup_particle(*args):
9901 setup_particle(Model m, ParticleIndex pi) -> Molecule
9902 setup_particle(_ParticleAdaptor decorator) -> Molecule
9903 setup_particle(Model m, ParticleIndex pi, Molecule other) -> Molecule
9904 Molecule_setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
9906 return _IMP_atom.Molecule_setup_particle(*args)
9908 def Molecule_get_is_setup(*args):
9910 get_is_setup(_ParticleAdaptor p) -> bool
9911 Molecule_get_is_setup(Model m, ParticleIndex pi) -> bool
9913 return _IMP_atom.Molecule_get_is_setup(*args)
9917 """get_molecule_name(Hierarchy h) -> std::string"""
9918 return _IMP_atom.get_molecule_name(h)
9919 class Copy(Molecule):
9920 """Proxy of C++ IMP::atom::Copy class."""
9922 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9924 def get_copy_index_key():
9925 """get_copy_index_key() -> IntKey"""
9926 return _IMP_atom.Copy_get_copy_index_key()
9928 get_copy_index_key = staticmethod(get_copy_index_key)
9930 def __init__(self, *args):
9932 __init__(IMP::atom::Copy self) -> Copy
9933 __init__(IMP::atom::Copy self, Model m, ParticleIndex id) -> Copy
9934 __init__(IMP::atom::Copy self, _ParticleAdaptor d) -> Copy
9936 this = _IMP_atom.new_Copy(*args)
9938 self.this.append(this)
9939 except __builtin__.Exception:
9942 def show(self, *args):
9944 show(Copy self, _ostream out)
9947 return _IMP_atom.Copy_show(self, *args)
9950 def setup_particle(*args):
9952 setup_particle(Model m, ParticleIndex pi, IMP::Int number) -> Copy
9953 setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
9955 return _IMP_atom.Copy_setup_particle(*args)
9957 setup_particle = staticmethod(setup_particle)
9959 def get_is_setup(*args):
9961 get_is_setup(_ParticleAdaptor p) -> bool
9962 get_is_setup(Model m, ParticleIndex pi) -> bool
9964 return _IMP_atom.Copy_get_is_setup(*args)
9966 get_is_setup = staticmethod(get_is_setup)
9969 """get_copy_index(Copy self) -> int"""
9970 return _IMP_atom.Copy_get_copy_index(self)
9973 def add_attribute(self, *args):
9975 add_attribute(Copy self, FloatKey k, IMP::Float v, bool opt)
9976 add_attribute(Copy self, FloatKey a0, IMP::Float a1)
9977 add_attribute(Copy self, IntKey a0, IMP::Int a1)
9978 add_attribute(Copy self, StringKey a0, IMP::String a1)
9979 add_attribute(Copy self, ParticleIndexKey a0, Particle a1)
9980 add_attribute(Copy self, ObjectKey a0, Object a1)
9982 return _IMP_atom.Copy_add_attribute(self, *args)
9985 def get_value(self, *args):
9987 get_value(Copy self, FloatKey a0) -> IMP::Float
9988 get_value(Copy self, IntKey a0) -> IMP::Int
9989 get_value(Copy self, StringKey a0) -> IMP::String
9990 get_value(Copy self, ParticleIndexKey a0) -> Particle
9991 get_value(Copy self, ObjectKey a0) -> Object
9993 return _IMP_atom.Copy_get_value(self, *args)
9996 def set_value(self, *args):
9998 set_value(Copy self, FloatKey a0, IMP::Float a1)
9999 set_value(Copy self, IntKey a0, IMP::Int a1)
10000 set_value(Copy self, StringKey a0, IMP::String a1)
10001 set_value(Copy self, ParticleIndexKey a0, Particle a1)
10002 set_value(Copy self, ObjectKey a0, Object a1)
10004 return _IMP_atom.Copy_set_value(self, *args)
10007 def remove_attribute(self, *args):
10009 remove_attribute(Copy self, FloatKey a0)
10010 remove_attribute(Copy self, IntKey a0)
10011 remove_attribute(Copy self, StringKey a0)
10012 remove_attribute(Copy self, ParticleIndexKey a0)
10013 remove_attribute(Copy self, ObjectKey a0)
10015 return _IMP_atom.Copy_remove_attribute(self, *args)
10018 def has_attribute(self, *args):
10020 has_attribute(Copy self, FloatKey a0) -> bool
10021 has_attribute(Copy self, IntKey a0) -> bool
10022 has_attribute(Copy self, StringKey a0) -> bool
10023 has_attribute(Copy self, ParticleIndexKey a0) -> bool
10024 has_attribute(Copy self, ObjectKey a0) -> bool
10026 return _IMP_atom.Copy_has_attribute(self, *args)
10029 def get_derivative(self, a0):
10030 """get_derivative(Copy self, FloatKey a0) -> double"""
10031 return _IMP_atom.Copy_get_derivative(self, a0)
10034 def get_name(self):
10035 """get_name(Copy self) -> std::string"""
10036 return _IMP_atom.Copy_get_name(self)
10039 def clear_caches(self):
10040 """clear_caches(Copy self)"""
10041 return _IMP_atom.Copy_clear_caches(self)
10044 def set_name(self, a0):
10045 """set_name(Copy self, std::string a0)"""
10046 return _IMP_atom.Copy_set_name(self, a0)
10050 """set_check_level(Copy self, IMP::CheckLevel a0)"""
10051 return _IMP_atom.Copy_set_check_level(self, a0)
10054 def add_to_derivative(self, a0, a1, a2):
10055 """add_to_derivative(Copy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
10056 return _IMP_atom.Copy_add_to_derivative(self, a0, a1, a2)
10059 def set_is_optimized(self, a0, a1):
10060 """set_is_optimized(Copy self, FloatKey a0, bool a1)"""
10061 return _IMP_atom.Copy_set_is_optimized(self, a0, a1)
10064 def get_is_optimized(self, a0):
10065 """get_is_optimized(Copy self, FloatKey a0) -> bool"""
10066 return _IMP_atom.Copy_get_is_optimized(self, a0)
10070 """get_check_level(Copy self) -> IMP::CheckLevel"""
10071 return _IMP_atom.Copy_get_check_level(self)
10074 def __eq__(self, *args):
10076 __eq__(Copy self, Copy o) -> bool
10077 __eq__(Copy self, Particle d) -> bool
10079 return _IMP_atom.Copy___eq__(self, *args)
10082 def __ne__(self, *args):
10084 __ne__(Copy self, Copy o) -> bool
10085 __ne__(Copy self, Particle d) -> bool
10087 return _IMP_atom.Copy___ne__(self, *args)
10090 def __le__(self, *args):
10092 __le__(Copy self, Copy o) -> bool
10093 __le__(Copy self, Particle d) -> bool
10095 return _IMP_atom.Copy___le__(self, *args)
10098 def __lt__(self, *args):
10100 __lt__(Copy self, Copy o) -> bool
10101 __lt__(Copy self, Particle d) -> bool
10103 return _IMP_atom.Copy___lt__(self, *args)
10106 def __ge__(self, *args):
10108 __ge__(Copy self, Copy o) -> bool
10109 __ge__(Copy self, Particle d) -> bool
10111 return _IMP_atom.Copy___ge__(self, *args)
10114 def __gt__(self, *args):
10116 __gt__(Copy self, Copy o) -> bool
10117 __gt__(Copy self, Particle d) -> bool
10119 return _IMP_atom.Copy___gt__(self, *args)
10122 def __hash__(self):
10123 """__hash__(Copy self) -> std::size_t"""
10124 return _IMP_atom.Copy___hash__(self)
10128 """__str__(Copy self) -> std::string"""
10129 return _IMP_atom.Copy___str__(self)
10132 def __repr__(self):
10133 """__repr__(Copy self) -> std::string"""
10134 return _IMP_atom.Copy___repr__(self)
10136 __swig_destroy__ = _IMP_atom.delete_Copy
10137 __del__ =
lambda self:
None
10138 Copy_swigregister = _IMP_atom.Copy_swigregister
10139 Copy_swigregister(Copy)
10141 def Copy_get_copy_index_key():
10142 """Copy_get_copy_index_key() -> IntKey"""
10143 return _IMP_atom.Copy_get_copy_index_key()
10145 def Copy_setup_particle(*args):
10147 setup_particle(Model m, ParticleIndex pi, IMP::Int number) -> Copy
10148 Copy_setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
10150 return _IMP_atom.Copy_setup_particle(*args)
10152 def Copy_get_is_setup(*args):
10154 get_is_setup(_ParticleAdaptor p) -> bool
10155 Copy_get_is_setup(Model m, ParticleIndex pi) -> bool
10157 return _IMP_atom.Copy_get_is_setup(*args)
10161 """get_copy_index(Hierarchy h) -> int"""
10162 return _IMP_atom.get_copy_index(h)
10163 class Selection(IMP._ParticleIndexesAdaptor):
10164 """Proxy of C++ IMP::atom::Selection class."""
10166 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10167 NONE = _IMP_atom.Selection_NONE
10168 C = _IMP_atom.Selection_C
10169 N = _IMP_atom.Selection_N
10171 def __init__(self, *args):
10173 __init__(IMP::atom::Selection self) -> Selection
10174 __init__(IMP::atom::Selection self, Hierarchy h) -> Selection
10175 __init__(IMP::atom::Selection self, Particle h) -> Selection
10176 __init__(IMP::atom::Selection self, Model m, IMP::ParticleIndexes const & pis) -> Selection
10177 __init__(IMP::atom::Selection self, IMP::ParticlesTemp const & h) -> Selection
10179 this = _IMP_atom.new_Selection(*args)
10181 self.this.append(this)
10182 except __builtin__.Exception:
10186 """create_clone(Selection self) -> Selection"""
10187 return _IMP_atom.Selection_create_clone(self)
10190 def get_hierarchies(self):
10191 """get_hierarchies(Selection self) -> IMP::atom::Hierarchies"""
10192 return _IMP_atom.Selection_get_hierarchies(self)
10195 def set_molecules(self, mols):
10196 """set_molecules(Selection self, IMP::Strings mols)"""
10197 return _IMP_atom.Selection_set_molecules(self, mols)
10200 def set_resolution(self, r):
10201 """set_resolution(Selection self, double r)"""
10202 return _IMP_atom.Selection_set_resolution(self, r)
10205 def set_representation_type(self, t):
10206 """set_representation_type(Selection self, IMP::atom::RepresentationType t)"""
10207 return _IMP_atom.Selection_set_representation_type(self, t)
10210 def set_state_index(self, state):
10211 """set_state_index(Selection self, int state)"""
10212 return _IMP_atom.Selection_set_state_index(self, state)
10215 def set_state_indexes(self, states):
10216 """set_state_indexes(Selection self, IMP::Ints states)"""
10217 return _IMP_atom.Selection_set_state_indexes(self, states)
10220 def set_terminus(self, t):
10221 """set_terminus(Selection self, IMP::atom::Selection::Terminus t)"""
10222 return _IMP_atom.Selection_set_terminus(self, t)
10225 def set_element(self, e):
10226 """set_element(Selection self, IMP::atom::Element e)"""
10227 return _IMP_atom.Selection_set_element(self, e)
10230 def set_chain_ids(self, chains):
10231 """set_chain_ids(Selection self, IMP::Strings chains)"""
10232 return _IMP_atom.Selection_set_chain_ids(self, chains)
10235 def set_chains(self, chains):
10236 """set_chains(Selection self, IMP::Strings chains)"""
10237 return _IMP_atom.Selection_set_chains(self, chains)
10240 def set_residue_indexes(self, indexes):
10241 """set_residue_indexes(Selection self, IMP::Ints indexes)"""
10242 return _IMP_atom.Selection_set_residue_indexes(self, indexes)
10245 def set_atom_types(self, types):
10246 """set_atom_types(Selection self, IMP::atom::AtomTypes types)"""
10247 return _IMP_atom.Selection_set_atom_types(self, types)
10250 def set_residue_types(self, types):
10251 """set_residue_types(Selection self, IMP::atom::ResidueTypes types)"""
10252 return _IMP_atom.Selection_set_residue_types(self, types)
10255 def set_domains(self, names):
10256 """set_domains(Selection self, IMP::Strings names)"""
10257 return _IMP_atom.Selection_set_domains(self, names)
10260 def set_molecule(self, mol):
10261 """set_molecule(Selection self, std::string mol)"""
10262 return _IMP_atom.Selection_set_molecule(self, mol)
10265 def set_chain_id(self, c):
10266 """set_chain_id(Selection self, std::string c)"""
10267 return _IMP_atom.Selection_set_chain_id(self, c)
10270 def set_chain(self, c):
10271 """set_chain(Selection self, std::string c)"""
10272 return _IMP_atom.Selection_set_chain(self, c)
10275 def set_residue_index(self, i):
10276 """set_residue_index(Selection self, int i)"""
10277 return _IMP_atom.Selection_set_residue_index(self, i)
10280 def set_atom_type(self, types):
10281 """set_atom_type(Selection self, AtomType types)"""
10282 return _IMP_atom.Selection_set_atom_type(self, types)
10285 def set_residue_type(self, type):
10286 """set_residue_type(Selection self, ResidueType type)"""
10287 return _IMP_atom.Selection_set_residue_type(self, type)
10290 def set_domain(self, name):
10291 """set_domain(Selection self, std::string name)"""
10292 return _IMP_atom.Selection_set_domain(self, name)
10295 def set_copy_index(self, copy):
10296 """set_copy_index(Selection self, unsigned int copy)"""
10297 return _IMP_atom.Selection_set_copy_index(self, copy)
10300 def set_copy_indexes(self, copies):
10301 """set_copy_indexes(Selection self, IMP::Ints copies)"""
10302 return _IMP_atom.Selection_set_copy_indexes(self, copies)
10305 def set_particle_type(self, t):
10306 """set_particle_type(Selection self, ParticleType t)"""
10307 return _IMP_atom.Selection_set_particle_type(self, t)
10310 def set_particle_types(self, t):
10311 """set_particle_types(Selection self, IMP::core::ParticleTypes t)"""
10312 return _IMP_atom.Selection_set_particle_types(self, t)
10315 def set_hierarchy_types(self, types):
10316 """set_hierarchy_types(Selection self, IMP::Ints types)"""
10317 return _IMP_atom.Selection_set_hierarchy_types(self, types)
10320 def set_intersection(self, s):
10321 """set_intersection(Selection self, Selection s)"""
10322 return _IMP_atom.Selection_set_intersection(self, s)
10325 def set_union(self, s):
10326 """set_union(Selection self, Selection s)"""
10327 return _IMP_atom.Selection_set_union(self, s)
10330 def set_symmetric_difference(self, s):
10331 """set_symmetric_difference(Selection self, Selection s)"""
10332 return _IMP_atom.Selection_set_symmetric_difference(self, s)
10335 def set_difference(self, s):
10336 """set_difference(Selection self, Selection s)"""
10337 return _IMP_atom.Selection_set_difference(self, s)
10340 def get_selected_particles(self, with_representation=True):
10342 get_selected_particles(Selection self, bool with_representation=True) -> IMP::ParticlesTemp
10343 get_selected_particles(Selection self) -> IMP::ParticlesTemp
10345 return _IMP_atom.Selection_get_selected_particles(self, with_representation)
10348 def get_selected_particle_indexes(self, with_representation=True):
10350 get_selected_particle_indexes(Selection self, bool with_representation=True) -> IMP::ParticleIndexes
10351 get_selected_particle_indexes(Selection self) -> IMP::ParticleIndexes
10353 return _IMP_atom.Selection_get_selected_particle_indexes(self, with_representation)
10356 def show(self, *args):
10358 show(Selection self, _ostream out)
10359 show(Selection self)
10361 return _IMP_atom.Selection_show(self, *args)
10365 """__str__(Selection self) -> std::string"""
10366 return _IMP_atom.Selection___str__(self)
10369 def __repr__(self):
10370 """__repr__(Selection self) -> std::string"""
10371 return _IMP_atom.Selection___repr__(self)
10374 def __init__(self, hierarchy=None,
10375 hierarchies=
None, **params):
10376 if hierarchy
and hierarchies:
10377 raise RuntimeError(
"You can't pass both hierarchy and hierarchies to Selection")
10379 this = _IMP_atom.new_Selection(hierarchy)
10380 try: self.this.append(this)
10381 except: self.this = this
10383 this = _IMP_atom.new_Selection(hierarchies)
10384 try: self.this.append(this)
10385 except: self.this = this
10387 raise ValueError(
"Either hierarchy or hierarchies must be provided.")
10388 for k
in params.keys():
10389 eval(
"self.set_%s(params[k])"%k)
10391 def union(self, s):
10392 news = self.create_clone()
10393 news.union_update(s)
10395 def intersection(self, s):
10396 news = self.create_clone()
10397 news.intersection_update(s)
10399 def symmetric_difference(self, s):
10400 news = self.create_clone()
10401 news.symmetric_difference_update(s)
10403 def difference(self, s):
10404 news = self.create_clone()
10405 news.difference_update(s)
10407 def union_update(self, s):
10410 def intersection_update(self, s):
10411 self.set_intersection(s)
10413 def symmetric_difference_update(self, s):
10414 self.set_symmetric_difference(s)
10416 def difference_update(self, s):
10417 self.set_difference(s)
10420 __and__ = intersection
10421 __xor__ = symmetric_difference
10422 __sub__ = difference
10423 __ior__ = union_update
10424 __iand__ = intersection_update
10425 __ixor__ = symmetric_difference_update
10426 __isub__ = difference_update
10428 __swig_destroy__ = _IMP_atom.delete_Selection
10429 __del__ =
lambda self:
None
10430 Selection_swigregister = _IMP_atom.Selection_swigregister
10431 Selection_swigregister(Selection)
10436 create_distance_restraint(Selection n0, Selection n1, double x0, double k, std::string name) -> Restraint
10437 create_distance_restraint(Selection n0, Selection n1, double x0, double k) -> Restraint
10439 return _IMP_atom.create_distance_restraint(*args)
10443 create_connectivity_restraint(IMP::atom::Selections const & s, double k, std::string name) -> Restraint
10444 create_connectivity_restraint(IMP::atom::Selections const & s, double k) -> Restraint
10445 create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k, std::string name) -> Restraint
10446 create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k) -> Restraint
10448 return _IMP_atom.create_connectivity_restraint(*args)
10452 create_internal_connectivity_restraint(Selection s, double k, std::string name) -> Restraint
10453 create_internal_connectivity_restraint(Selection s, double k) -> Restraint
10454 create_internal_connectivity_restraint(Selection s, double x0, double k, std::string name) -> Restraint
10455 create_internal_connectivity_restraint(Selection s, double x0, double k) -> Restraint
10457 return _IMP_atom.create_internal_connectivity_restraint(*args)
10461 create_cover(Selection s, std::string name) -> XYZR
10462 create_cover(Selection s) -> XYZR
10464 return _IMP_atom.create_cover(*args)
10468 get_mass(ResidueType c) -> double
10469 get_mass(Selection s) -> double
10471 return _IMP_atom.get_mass(*args)
10474 """get_volume(Selection s) -> double"""
10475 return _IMP_atom.get_volume(s)
10478 """get_surface_area(Selection s) -> double"""
10479 return _IMP_atom.get_surface_area(s)
10483 get_leaves(Hierarchy h) -> IMP::atom::Hierarchies
10484 get_leaves(IMP::atom::Hierarchies const & h) -> IMP::atom::Hierarchies
10485 get_leaves(Selection h) -> IMP::atom::Hierarchies
10487 return _IMP_atom.get_leaves(*args)
10489 """Proxy of C++ IMP::atom::SelectionGeometry class."""
10491 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10493 def __init__(self, *args):
10495 __init__(IMP::atom::SelectionGeometry self, Selection d, std::string name) -> SelectionGeometry
10496 __init__(IMP::atom::SelectionGeometry self, Selection d) -> SelectionGeometry
10498 this = _IMP_atom.new_SelectionGeometry(*args)
10500 self.this.append(this)
10501 except __builtin__.Exception:
10504 def get_version_info(self):
10505 """get_version_info(SelectionGeometry self) -> VersionInfo"""
10506 return _IMP_atom.SelectionGeometry_get_version_info(self)
10510 """__str__(SelectionGeometry self) -> std::string"""
10511 return _IMP_atom.SelectionGeometry___str__(self)
10514 def __repr__(self):
10515 """__repr__(SelectionGeometry self) -> std::string"""
10516 return _IMP_atom.SelectionGeometry___repr__(self)
10521 return _object_cast_to_SelectionGeometry(o)
10523 SelectionGeometry_swigregister = _IMP_atom.SelectionGeometry_swigregister
10524 SelectionGeometry_swigregister(SelectionGeometry)
10529 get_rmsd(IMP::core::XYZs const & s0, IMP::core::XYZs const & s1) -> double
10530 get_rmsd(Selection s0, Selection s1) -> double
10532 return _IMP_atom.get_rmsd(*args)
10536 get_rmsd_transforming_first(Transformation3D tr, IMP::core::XYZs const & s0, IMP::core::XYZs const & s1) -> double
10537 get_rmsd_transforming_first(Transformation3D tr, Selection s0, Selection s1) -> double
10539 return _IMP_atom.get_rmsd_transforming_first(*args)
10542 """get_placement_score(IMP::core::XYZs const & source, IMP::core::XYZs const & target) -> IMP::FloatPair"""
10543 return _IMP_atom.get_placement_score(source, target)
10546 """get_component_placement_score(IMP::core::XYZs const & ref1, IMP::core::XYZs const & ref2, IMP::core::XYZs const & mdl1, IMP::core::XYZs const & mdl2) -> IMP::FloatPair"""
10547 return _IMP_atom.get_component_placement_score(ref1, ref2, mdl1, mdl2)
10550 """get_pairwise_rmsd_score(IMP::core::XYZs const & ref1, IMP::core::XYZs const & ref2, IMP::core::XYZs const & mdl1, IMP::core::XYZs const & mdl2) -> double"""
10551 return _IMP_atom.get_pairwise_rmsd_score(ref1, ref2, mdl1, mdl2)
10555 get_radius_of_gyration(Selection s) -> double
10556 get_radius_of_gyration(IMP::ParticlesTemp const & ps, bool weighted=True) -> double
10557 get_radius_of_gyration(IMP::ParticlesTemp const & ps) -> double
10559 return _IMP_atom.get_radius_of_gyration(*args)
10561 """Proxy of C++ IMP::atom::ForceFieldParameters class."""
10563 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10565 def __init__(self):
10566 """__init__(IMP::atom::ForceFieldParameters self) -> ForceFieldParameters"""
10567 this = _IMP_atom.new_ForceFieldParameters()
10569 self.this.append(this)
10570 except __builtin__.Exception:
10573 def get_radius(self, atom):
10574 """get_radius(ForceFieldParameters self, Atom atom) -> IMP::Float"""
10575 return _IMP_atom.ForceFieldParameters_get_radius(self, atom)
10578 def get_epsilon(self, atom):
10579 """get_epsilon(ForceFieldParameters self, Atom atom) -> IMP::Float"""
10580 return _IMP_atom.ForceFieldParameters_get_epsilon(self, atom)
10585 add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0, FloatKey radius_key)
10586 add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0)
10587 add_radii(ForceFieldParameters self, Hierarchy mhd)
10589 return _IMP_atom.ForceFieldParameters_add_radii(self, *args)
10592 def add_well_depths(self, mhd):
10593 """add_well_depths(ForceFieldParameters self, Hierarchy mhd)"""
10594 return _IMP_atom.ForceFieldParameters_add_well_depths(self, mhd)
10598 """add_bonds(ForceFieldParameters self, Hierarchy mhd)"""
10599 return _IMP_atom.ForceFieldParameters_add_bonds(self, mhd)
10601 __swig_destroy__ = _IMP_atom.delete_ForceFieldParameters
10602 __del__ =
lambda self:
None
10605 """__str__(ForceFieldParameters self) -> std::string"""
10606 return _IMP_atom.ForceFieldParameters___str__(self)
10609 def __repr__(self):
10610 """__repr__(ForceFieldParameters self) -> std::string"""
10611 return _IMP_atom.ForceFieldParameters___repr__(self)
10616 return _object_cast_to_ForceFieldParameters(o)
10618 ForceFieldParameters_swigregister = _IMP_atom.ForceFieldParameters_swigregister
10619 ForceFieldParameters_swigregister(ForceFieldParameters)
10621 class CHARMMAtomTopology(object):
10622 """Proxy of C++ IMP::atom::CHARMMAtomTopology class."""
10624 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10626 def __init__(self, *args):
10628 __init__(IMP::atom::CHARMMAtomTopology self, std::string name) -> CHARMMAtomTopology
10629 __init__(IMP::atom::CHARMMAtomTopology self, std::string name, CHARMMAtomTopology other) -> CHARMMAtomTopology
10631 this = _IMP_atom.new_CHARMMAtomTopology(*args)
10633 self.this.append(this)
10634 except __builtin__.Exception:
10637 def get_name(self):
10638 """get_name(CHARMMAtomTopology self) -> std::string"""
10639 return _IMP_atom.CHARMMAtomTopology_get_name(self)
10642 def get_charmm_type(self):
10643 """get_charmm_type(CHARMMAtomTopology self) -> std::string"""
10644 return _IMP_atom.CHARMMAtomTopology_get_charmm_type(self)
10647 def get_charge(self):
10648 """get_charge(CHARMMAtomTopology self) -> double"""
10649 return _IMP_atom.CHARMMAtomTopology_get_charge(self)
10652 def set_charmm_type(self, charmm_type):
10653 """set_charmm_type(CHARMMAtomTopology self, std::string charmm_type)"""
10654 return _IMP_atom.CHARMMAtomTopology_set_charmm_type(self, charmm_type)
10657 def set_charge(self, charge):
10658 """set_charge(CHARMMAtomTopology self, double charge)"""
10659 return _IMP_atom.CHARMMAtomTopology_set_charge(self, charge)
10662 def show(self, *args):
10664 show(CHARMMAtomTopology self, _ostream out)
10665 show(CHARMMAtomTopology self)
10667 return _IMP_atom.CHARMMAtomTopology_show(self, *args)
10671 """__str__(CHARMMAtomTopology self) -> std::string"""
10672 return _IMP_atom.CHARMMAtomTopology___str__(self)
10675 def __repr__(self):
10676 """__repr__(CHARMMAtomTopology self) -> std::string"""
10677 return _IMP_atom.CHARMMAtomTopology___repr__(self)
10679 __swig_destroy__ = _IMP_atom.delete_CHARMMAtomTopology
10680 __del__ =
lambda self:
None
10681 CHARMMAtomTopology_swigregister = _IMP_atom.CHARMMAtomTopology_swigregister
10682 CHARMMAtomTopology_swigregister(CHARMMAtomTopology)
10684 class CHARMMBondEndpoint(object):
10685 """Proxy of C++ IMP::atom::CHARMMBondEndpoint class."""
10687 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10689 def __init__(self, atom_name, residue=None):
10691 __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name, CHARMMResidueTopology residue=None) -> CHARMMBondEndpoint
10692 __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name) -> CHARMMBondEndpoint
10694 this = _IMP_atom.new_CHARMMBondEndpoint(atom_name, residue)
10696 self.this.append(this)
10697 except __builtin__.Exception:
10700 def get_atom_name(self):
10701 """get_atom_name(CHARMMBondEndpoint self) -> std::string"""
10702 return _IMP_atom.CHARMMBondEndpoint_get_atom_name(self)
10705 def get_atom(self, current_residue, previous_residue, next_residue, resmap):
10706 """get_atom(CHARMMBondEndpoint self, CHARMMResidueTopology current_residue, CHARMMResidueTopology previous_residue, CHARMMResidueTopology next_residue, std::map< IMP::atom::CHARMMResidueTopology const *,IMP::atom::Hierarchy > const & resmap) -> Atom"""
10707 return _IMP_atom.CHARMMBondEndpoint_get_atom(self, current_residue, previous_residue, next_residue, resmap)
10710 def show(self, *args):
10712 show(CHARMMBondEndpoint self, _ostream out)
10713 show(CHARMMBondEndpoint self)
10715 return _IMP_atom.CHARMMBondEndpoint_show(self, *args)
10719 """__str__(CHARMMBondEndpoint self) -> std::string"""
10720 return _IMP_atom.CHARMMBondEndpoint___str__(self)
10723 def __repr__(self):
10724 """__repr__(CHARMMBondEndpoint self) -> std::string"""
10725 return _IMP_atom.CHARMMBondEndpoint___repr__(self)
10727 __swig_destroy__ = _IMP_atom.delete_CHARMMBondEndpoint
10728 __del__ =
lambda self:
None
10729 CHARMMBondEndpoint_swigregister = _IMP_atom.CHARMMBondEndpoint_swigregister
10730 CHARMMBondEndpoint_swigregister(CHARMMBondEndpoint)
10732 class CHARMMDihedral(object):
10733 """Proxy of C++ IMP::atom::CHARMMConnection<(4)> class."""
10735 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10736 __repr__ = _swig_repr
10738 def __init__(self, atoms):
10739 """__init__(IMP::atom::CHARMMConnection<(4)> self, IMP::Strings const & atoms) -> CHARMMDihedral"""
10740 this = _IMP_atom.new_CHARMMDihedral(atoms)
10742 self.this.append(this)
10743 except __builtin__.Exception:
10746 def get_endpoint(self, i):
10747 """get_endpoint(CHARMMDihedral self, unsigned int i) -> CHARMMBondEndpoint"""
10748 return _IMP_atom.CHARMMDihedral_get_endpoint(self, i)
10751 def get_contains_atom(self, name):
10752 """get_contains_atom(CHARMMDihedral self, std::string name) -> bool"""
10753 return _IMP_atom.CHARMMDihedral_get_contains_atom(self, name)
10756 def show(self, *args):
10758 show(CHARMMDihedral self, _ostream out)
10759 show(CHARMMDihedral self)
10761 return _IMP_atom.CHARMMDihedral_show(self, *args)
10763 __swig_destroy__ = _IMP_atom.delete_CHARMMDihedral
10764 __del__ =
lambda self:
None
10765 CHARMMDihedral_swigregister = _IMP_atom.CHARMMDihedral_swigregister
10766 CHARMMDihedral_swigregister(CHARMMDihedral)
10768 class CHARMMInternalCoordinate(CHARMMDihedral):
10769 """Proxy of C++ IMP::atom::CHARMMInternalCoordinate class."""
10771 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10773 def __init__(self, *args):
10775 __init__(IMP::atom::CHARMMInternalCoordinate self, IMP::Strings const & atoms, float first_distance, float first_angle, float dihedral, float second_angle, float second_distance, bool improper) -> CHARMMInternalCoordinate
10776 __init__(IMP::atom::CHARMMInternalCoordinate self, IMP::Vector< IMP::atom::CHARMMBondEndpoint > const endpoints, float first_distance, float first_angle, float dihedral, float second_angle, float second_distance, bool improper) -> CHARMMInternalCoordinate
10778 this = _IMP_atom.new_CHARMMInternalCoordinate(*args)
10780 self.this.append(this)
10781 except __builtin__.Exception:
10784 def get_first_distance(self):
10785 """get_first_distance(CHARMMInternalCoordinate self) -> float"""
10786 return _IMP_atom.CHARMMInternalCoordinate_get_first_distance(self)
10789 def get_second_distance(self):
10790 """get_second_distance(CHARMMInternalCoordinate self) -> float"""
10791 return _IMP_atom.CHARMMInternalCoordinate_get_second_distance(self)
10794 def get_first_angle(self):
10795 """get_first_angle(CHARMMInternalCoordinate self) -> float"""
10796 return _IMP_atom.CHARMMInternalCoordinate_get_first_angle(self)
10799 def get_second_angle(self):
10800 """get_second_angle(CHARMMInternalCoordinate self) -> float"""
10801 return _IMP_atom.CHARMMInternalCoordinate_get_second_angle(self)
10805 """get_dihedral(CHARMMInternalCoordinate self) -> float"""
10806 return _IMP_atom.CHARMMInternalCoordinate_get_dihedral(self)
10809 def get_improper(self):
10810 """get_improper(CHARMMInternalCoordinate self) -> bool"""
10811 return _IMP_atom.CHARMMInternalCoordinate_get_improper(self)
10814 def show(self, *args):
10816 show(CHARMMInternalCoordinate self, _ostream out)
10817 show(CHARMMInternalCoordinate self)
10819 return _IMP_atom.CHARMMInternalCoordinate_show(self, *args)
10823 """__str__(CHARMMInternalCoordinate self) -> std::string"""
10824 return _IMP_atom.CHARMMInternalCoordinate___str__(self)
10827 def __repr__(self):
10828 """__repr__(CHARMMInternalCoordinate self) -> std::string"""
10829 return _IMP_atom.CHARMMInternalCoordinate___repr__(self)
10831 __swig_destroy__ = _IMP_atom.delete_CHARMMInternalCoordinate
10832 __del__ =
lambda self:
None
10833 CHARMMInternalCoordinate_swigregister = _IMP_atom.CHARMMInternalCoordinate_swigregister
10834 CHARMMInternalCoordinate_swigregister(CHARMMInternalCoordinate)
10836 class CHARMMResidueTopologyBase(
IMP.Object):
10837 """Proxy of C++ IMP::atom::CHARMMResidueTopologyBase class."""
10839 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10841 def __init__(self, *args, **kwargs):
10842 raise AttributeError(
"No constructor defined")
10844 def get_type(self):
10845 """get_type(CHARMMResidueTopologyBase self) -> std::string"""
10846 return _IMP_atom.CHARMMResidueTopologyBase_get_type(self)
10849 def get_number_of_atoms(self):
10850 """get_number_of_atoms(CHARMMResidueTopologyBase self) -> unsigned int"""
10851 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_atoms(self)
10854 def add_atom(self, atom):
10855 """add_atom(CHARMMResidueTopologyBase self, CHARMMAtomTopology atom)"""
10856 return _IMP_atom.CHARMMResidueTopologyBase_add_atom(self, atom)
10861 get_atom(CHARMMResidueTopologyBase self, unsigned int i) -> CHARMMAtomTopology
10862 get_atom(CHARMMResidueTopologyBase self, AtomType type) -> CHARMMAtomTopology
10863 get_atom(CHARMMResidueTopologyBase self, std::string name) -> CHARMMAtomTopology
10865 return _IMP_atom.CHARMMResidueTopologyBase_get_atom(self, *args)
10868 def get_number_of_bonds(self):
10869 """get_number_of_bonds(CHARMMResidueTopologyBase self) -> unsigned int"""
10870 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_bonds(self)
10873 def add_bond(self, bond):
10874 """add_bond(CHARMMResidueTopologyBase self, IMP::atom::CHARMMBond const & bond)"""
10875 return _IMP_atom.CHARMMResidueTopologyBase_add_bond(self, bond)
10878 def get_number_of_angles(self):
10879 """get_number_of_angles(CHARMMResidueTopologyBase self) -> unsigned int"""
10880 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_angles(self)
10883 def add_angle(self, bond):
10884 """add_angle(CHARMMResidueTopologyBase self, IMP::atom::CHARMMAngle const & bond)"""
10885 return _IMP_atom.CHARMMResidueTopologyBase_add_angle(self, bond)
10888 def get_number_of_dihedrals(self):
10889 """get_number_of_dihedrals(CHARMMResidueTopologyBase self) -> unsigned int"""
10890 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_dihedrals(self)
10893 def add_dihedral(self, bond):
10894 """add_dihedral(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
10895 return _IMP_atom.CHARMMResidueTopologyBase_add_dihedral(self, bond)
10898 def get_number_of_impropers(self):
10899 """get_number_of_impropers(CHARMMResidueTopologyBase self) -> unsigned int"""
10900 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_impropers(self)
10903 def add_improper(self, bond):
10904 """add_improper(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
10905 return _IMP_atom.CHARMMResidueTopologyBase_add_improper(self, bond)
10908 def get_number_of_internal_coordinates(self):
10909 """get_number_of_internal_coordinates(CHARMMResidueTopologyBase self) -> unsigned int"""
10910 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_internal_coordinates(self)
10913 def add_internal_coordinate(self, ic):
10914 """add_internal_coordinate(CHARMMResidueTopologyBase self, CHARMMInternalCoordinate ic)"""
10915 return _IMP_atom.CHARMMResidueTopologyBase_add_internal_coordinate(self, ic)
10918 def get_internal_coordinate(self, index):
10919 """get_internal_coordinate(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMInternalCoordinate"""
10920 return _IMP_atom.CHARMMResidueTopologyBase_get_internal_coordinate(self, index)
10924 """get_bond(CHARMMResidueTopologyBase self, unsigned int index) -> IMP::atom::CHARMMBond const &"""
10925 return _IMP_atom.CHARMMResidueTopologyBase_get_bond(self, index)
10929 """get_angle(CHARMMResidueTopologyBase self, unsigned int index) -> IMP::atom::CHARMMAngle const &"""
10930 return _IMP_atom.CHARMMResidueTopologyBase_get_angle(self, index)
10934 """get_dihedral(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
10935 return _IMP_atom.CHARMMResidueTopologyBase_get_dihedral(self, index)
10938 def get_improper(self, index):
10939 """get_improper(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
10940 return _IMP_atom.CHARMMResidueTopologyBase_get_improper(self, index)
10943 def get_version_info(self):
10944 """get_version_info(CHARMMResidueTopologyBase self) -> VersionInfo"""
10945 return _IMP_atom.CHARMMResidueTopologyBase_get_version_info(self)
10949 """__str__(CHARMMResidueTopologyBase self) -> std::string"""
10950 return _IMP_atom.CHARMMResidueTopologyBase___str__(self)
10953 def __repr__(self):
10954 """__repr__(CHARMMResidueTopologyBase self) -> std::string"""
10955 return _IMP_atom.CHARMMResidueTopologyBase___repr__(self)
10960 return _object_cast_to_CHARMMResidueTopologyBase(o)
10962 CHARMMResidueTopologyBase_swigregister = _IMP_atom.CHARMMResidueTopologyBase_swigregister
10963 CHARMMResidueTopologyBase_swigregister(CHARMMResidueTopologyBase)
10965 class CHARMMIdealResidueTopology(CHARMMResidueTopologyBase):
10966 """Proxy of C++ IMP::atom::CHARMMIdealResidueTopology class."""
10968 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10970 def __init__(self, *args):
10972 __init__(IMP::atom::CHARMMIdealResidueTopology self, std::string type) -> CHARMMIdealResidueTopology
10973 __init__(IMP::atom::CHARMMIdealResidueTopology self, ResidueType type) -> CHARMMIdealResidueTopology
10975 this = _IMP_atom.new_CHARMMIdealResidueTopology(*args)
10977 self.this.append(this)
10978 except __builtin__.Exception:
10981 def remove_atom(self, name):
10982 """remove_atom(CHARMMIdealResidueTopology self, std::string name)"""
10983 return _IMP_atom.CHARMMIdealResidueTopology_remove_atom(self, name)
10986 def set_default_first_patch(self, patch):
10987 """set_default_first_patch(CHARMMIdealResidueTopology self, std::string patch)"""
10988 return _IMP_atom.CHARMMIdealResidueTopology_set_default_first_patch(self, patch)
10991 def set_default_last_patch(self, patch):
10992 """set_default_last_patch(CHARMMIdealResidueTopology self, std::string patch)"""
10993 return _IMP_atom.CHARMMIdealResidueTopology_set_default_last_patch(self, patch)
10996 def get_default_first_patch(self):
10997 """get_default_first_patch(CHARMMIdealResidueTopology self) -> std::string"""
10998 return _IMP_atom.CHARMMIdealResidueTopology_get_default_first_patch(self)
11001 def get_default_last_patch(self):
11002 """get_default_last_patch(CHARMMIdealResidueTopology self) -> std::string"""
11003 return _IMP_atom.CHARMMIdealResidueTopology_get_default_last_patch(self)
11007 """__str__(CHARMMIdealResidueTopology self) -> std::string"""
11008 return _IMP_atom.CHARMMIdealResidueTopology___str__(self)
11011 def __repr__(self):
11012 """__repr__(CHARMMIdealResidueTopology self) -> std::string"""
11013 return _IMP_atom.CHARMMIdealResidueTopology___repr__(self)
11018 return _object_cast_to_CHARMMIdealResidueTopology(o)
11020 CHARMMIdealResidueTopology_swigregister = _IMP_atom.CHARMMIdealResidueTopology_swigregister
11021 CHARMMIdealResidueTopology_swigregister(CHARMMIdealResidueTopology)
11023 class CHARMMPatch(CHARMMResidueTopologyBase):
11024 """Proxy of C++ IMP::atom::CHARMMPatch class."""
11026 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11028 def __init__(self, type):
11029 """__init__(IMP::atom::CHARMMPatch self, std::string type) -> CHARMMPatch"""
11030 this = _IMP_atom.new_CHARMMPatch(type)
11032 self.this.append(this)
11033 except __builtin__.Exception:
11036 def add_removed_atom(self, name):
11037 """add_removed_atom(CHARMMPatch self, std::string name)"""
11038 return _IMP_atom.CHARMMPatch_add_removed_atom(self, name)
11041 def get_number_of_removed_atoms(self):
11042 """get_number_of_removed_atoms(CHARMMPatch self) -> unsigned int"""
11043 return _IMP_atom.CHARMMPatch_get_number_of_removed_atoms(self)
11046 def get_removed_atom(self, i):
11047 """get_removed_atom(CHARMMPatch self, unsigned int i) -> std::string"""
11048 return _IMP_atom.CHARMMPatch_get_removed_atom(self, i)
11051 def apply(self, *args):
11053 apply(CHARMMPatch self, CHARMMResidueTopology res)
11054 apply(CHARMMPatch self, CHARMMResidueTopology res1, CHARMMResidueTopology res2)
11056 return _IMP_atom.CHARMMPatch_apply(self, *args)
11060 """__str__(CHARMMPatch self) -> std::string"""
11061 return _IMP_atom.CHARMMPatch___str__(self)
11064 def __repr__(self):
11065 """__repr__(CHARMMPatch self) -> std::string"""
11066 return _IMP_atom.CHARMMPatch___repr__(self)
11071 return _object_cast_to_CHARMMPatch(o)
11073 CHARMMPatch_swigregister = _IMP_atom.CHARMMPatch_swigregister
11074 CHARMMPatch_swigregister(CHARMMPatch)
11076 class CHARMMResidueTopology(CHARMMIdealResidueTopology):
11077 """Proxy of C++ IMP::atom::CHARMMResidueTopology class."""
11079 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11081 def __init__(self, *args):
11083 __init__(IMP::atom::CHARMMResidueTopology self, ResidueType type) -> CHARMMResidueTopology
11084 __init__(IMP::atom::CHARMMResidueTopology self, CHARMMIdealResidueTopology ideal) -> CHARMMResidueTopology
11086 this = _IMP_atom.new_CHARMMResidueTopology(*args)
11088 self.this.append(this)
11089 except __builtin__.Exception:
11092 def get_patched(self):
11093 """get_patched(CHARMMResidueTopology self) -> bool"""
11094 return _IMP_atom.CHARMMResidueTopology_get_patched(self)
11097 def set_patched(self, patched):
11098 """set_patched(CHARMMResidueTopology self, bool patched)"""
11099 return _IMP_atom.CHARMMResidueTopology_set_patched(self, patched)
11103 """__str__(CHARMMResidueTopology self) -> std::string"""
11104 return _IMP_atom.CHARMMResidueTopology___str__(self)
11107 def __repr__(self):
11108 """__repr__(CHARMMResidueTopology self) -> std::string"""
11109 return _IMP_atom.CHARMMResidueTopology___repr__(self)
11114 return _object_cast_to_CHARMMResidueTopology(o)
11116 CHARMMResidueTopology_swigregister = _IMP_atom.CHARMMResidueTopology_swigregister
11117 CHARMMResidueTopology_swigregister(CHARMMResidueTopology)
11119 class CHARMMAtom(Atom):
11120 """Proxy of C++ IMP::atom::CHARMMAtom class."""
11122 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11124 def __init__(self, *args):
11126 __init__(IMP::atom::CHARMMAtom self) -> CHARMMAtom
11127 __init__(IMP::atom::CHARMMAtom self, Model m, ParticleIndex id) -> CHARMMAtom
11128 __init__(IMP::atom::CHARMMAtom self, _ParticleAdaptor d) -> CHARMMAtom
11130 this = _IMP_atom.new_CHARMMAtom(*args)
11132 self.this.append(this)
11133 except __builtin__.Exception:
11136 def show(self, *args):
11138 show(CHARMMAtom self, _ostream out)
11139 show(CHARMMAtom self)
11141 return _IMP_atom.CHARMMAtom_show(self, *args)
11144 def setup_particle(*args):
11146 setup_particle(Model m, ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
11147 setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
11149 return _IMP_atom.CHARMMAtom_setup_particle(*args)
11151 setup_particle = staticmethod(setup_particle)
11153 def get_charmm_type(self):
11154 """get_charmm_type(CHARMMAtom self) -> IMP::String"""
11155 return _IMP_atom.CHARMMAtom_get_charmm_type(self)
11158 def set_charmm_type(self, t):
11159 """set_charmm_type(CHARMMAtom self, IMP::String t)"""
11160 return _IMP_atom.CHARMMAtom_set_charmm_type(self, t)
11163 def get_is_setup(*args):
11165 get_is_setup(_ParticleAdaptor p) -> bool
11166 get_is_setup(Model m, ParticleIndex pi) -> bool
11168 return _IMP_atom.CHARMMAtom_get_is_setup(*args)
11170 get_is_setup = staticmethod(get_is_setup)
11172 def get_charmm_type_key():
11173 """get_charmm_type_key() -> StringKey"""
11174 return _IMP_atom.CHARMMAtom_get_charmm_type_key()
11176 get_charmm_type_key = staticmethod(get_charmm_type_key)
11178 def add_attribute(self, *args):
11180 add_attribute(CHARMMAtom self, FloatKey k, IMP::Float v, bool opt)
11181 add_attribute(CHARMMAtom self, FloatKey a0, IMP::Float a1)
11182 add_attribute(CHARMMAtom self, IntKey a0, IMP::Int a1)
11183 add_attribute(CHARMMAtom self, StringKey a0, IMP::String a1)
11184 add_attribute(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
11185 add_attribute(CHARMMAtom self, ObjectKey a0, Object a1)
11187 return _IMP_atom.CHARMMAtom_add_attribute(self, *args)
11190 def get_value(self, *args):
11192 get_value(CHARMMAtom self, FloatKey a0) -> IMP::Float
11193 get_value(CHARMMAtom self, IntKey a0) -> IMP::Int
11194 get_value(CHARMMAtom self, StringKey a0) -> IMP::String
11195 get_value(CHARMMAtom self, ParticleIndexKey a0) -> Particle
11196 get_value(CHARMMAtom self, ObjectKey a0) -> Object
11198 return _IMP_atom.CHARMMAtom_get_value(self, *args)
11201 def set_value(self, *args):
11203 set_value(CHARMMAtom self, FloatKey a0, IMP::Float a1)
11204 set_value(CHARMMAtom self, IntKey a0, IMP::Int a1)
11205 set_value(CHARMMAtom self, StringKey a0, IMP::String a1)
11206 set_value(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
11207 set_value(CHARMMAtom self, ObjectKey a0, Object a1)
11209 return _IMP_atom.CHARMMAtom_set_value(self, *args)
11212 def remove_attribute(self, *args):
11214 remove_attribute(CHARMMAtom self, FloatKey a0)
11215 remove_attribute(CHARMMAtom self, IntKey a0)
11216 remove_attribute(CHARMMAtom self, StringKey a0)
11217 remove_attribute(CHARMMAtom self, ParticleIndexKey a0)
11218 remove_attribute(CHARMMAtom self, ObjectKey a0)
11220 return _IMP_atom.CHARMMAtom_remove_attribute(self, *args)
11223 def has_attribute(self, *args):
11225 has_attribute(CHARMMAtom self, FloatKey a0) -> bool
11226 has_attribute(CHARMMAtom self, IntKey a0) -> bool
11227 has_attribute(CHARMMAtom self, StringKey a0) -> bool
11228 has_attribute(CHARMMAtom self, ParticleIndexKey a0) -> bool
11229 has_attribute(CHARMMAtom self, ObjectKey a0) -> bool
11231 return _IMP_atom.CHARMMAtom_has_attribute(self, *args)
11234 def get_derivative(self, a0):
11235 """get_derivative(CHARMMAtom self, FloatKey a0) -> double"""
11236 return _IMP_atom.CHARMMAtom_get_derivative(self, a0)
11239 def get_name(self):
11240 """get_name(CHARMMAtom self) -> std::string"""
11241 return _IMP_atom.CHARMMAtom_get_name(self)
11244 def clear_caches(self):
11245 """clear_caches(CHARMMAtom self)"""
11246 return _IMP_atom.CHARMMAtom_clear_caches(self)
11249 def set_name(self, a0):
11250 """set_name(CHARMMAtom self, std::string a0)"""
11251 return _IMP_atom.CHARMMAtom_set_name(self, a0)
11255 """set_check_level(CHARMMAtom self, IMP::CheckLevel a0)"""
11256 return _IMP_atom.CHARMMAtom_set_check_level(self, a0)
11259 def add_to_derivative(self, a0, a1, a2):
11260 """add_to_derivative(CHARMMAtom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
11261 return _IMP_atom.CHARMMAtom_add_to_derivative(self, a0, a1, a2)
11264 def set_is_optimized(self, a0, a1):
11265 """set_is_optimized(CHARMMAtom self, FloatKey a0, bool a1)"""
11266 return _IMP_atom.CHARMMAtom_set_is_optimized(self, a0, a1)
11269 def get_is_optimized(self, a0):
11270 """get_is_optimized(CHARMMAtom self, FloatKey a0) -> bool"""
11271 return _IMP_atom.CHARMMAtom_get_is_optimized(self, a0)
11275 """get_check_level(CHARMMAtom self) -> IMP::CheckLevel"""
11276 return _IMP_atom.CHARMMAtom_get_check_level(self)
11279 def __eq__(self, *args):
11281 __eq__(CHARMMAtom self, CHARMMAtom o) -> bool
11282 __eq__(CHARMMAtom self, Particle d) -> bool
11284 return _IMP_atom.CHARMMAtom___eq__(self, *args)
11287 def __ne__(self, *args):
11289 __ne__(CHARMMAtom self, CHARMMAtom o) -> bool
11290 __ne__(CHARMMAtom self, Particle d) -> bool
11292 return _IMP_atom.CHARMMAtom___ne__(self, *args)
11295 def __le__(self, *args):
11297 __le__(CHARMMAtom self, CHARMMAtom o) -> bool
11298 __le__(CHARMMAtom self, Particle d) -> bool
11300 return _IMP_atom.CHARMMAtom___le__(self, *args)
11303 def __lt__(self, *args):
11305 __lt__(CHARMMAtom self, CHARMMAtom o) -> bool
11306 __lt__(CHARMMAtom self, Particle d) -> bool
11308 return _IMP_atom.CHARMMAtom___lt__(self, *args)
11311 def __ge__(self, *args):
11313 __ge__(CHARMMAtom self, CHARMMAtom o) -> bool
11314 __ge__(CHARMMAtom self, Particle d) -> bool
11316 return _IMP_atom.CHARMMAtom___ge__(self, *args)
11319 def __gt__(self, *args):
11321 __gt__(CHARMMAtom self, CHARMMAtom o) -> bool
11322 __gt__(CHARMMAtom self, Particle d) -> bool
11324 return _IMP_atom.CHARMMAtom___gt__(self, *args)
11327 def __hash__(self):
11328 """__hash__(CHARMMAtom self) -> std::size_t"""
11329 return _IMP_atom.CHARMMAtom___hash__(self)
11333 """__str__(CHARMMAtom self) -> std::string"""
11334 return _IMP_atom.CHARMMAtom___str__(self)
11337 def __repr__(self):
11338 """__repr__(CHARMMAtom self) -> std::string"""
11339 return _IMP_atom.CHARMMAtom___repr__(self)
11341 __swig_destroy__ = _IMP_atom.delete_CHARMMAtom
11342 __del__ =
lambda self:
None
11343 CHARMMAtom_swigregister = _IMP_atom.CHARMMAtom_swigregister
11344 CHARMMAtom_swigregister(CHARMMAtom)
11346 def CHARMMAtom_setup_particle(*args):
11348 setup_particle(Model m, ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
11349 CHARMMAtom_setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
11351 return _IMP_atom.CHARMMAtom_setup_particle(*args)
11353 def CHARMMAtom_get_is_setup(*args):
11355 get_is_setup(_ParticleAdaptor p) -> bool
11356 CHARMMAtom_get_is_setup(Model m, ParticleIndex pi) -> bool
11358 return _IMP_atom.CHARMMAtom_get_is_setup(*args)
11360 def CHARMMAtom_get_charmm_type_key():
11361 """CHARMMAtom_get_charmm_type_key() -> StringKey"""
11362 return _IMP_atom.CHARMMAtom_get_charmm_type_key()
11366 """get_charmm_untyped_atoms(Hierarchy hierarchy) -> IMP::atom::Atoms"""
11367 return _IMP_atom.get_charmm_untyped_atoms(hierarchy)
11370 """remove_charmm_untyped_atoms(Hierarchy hierarchy)"""
11371 return _IMP_atom.remove_charmm_untyped_atoms(hierarchy)
11372 class CHARMMBondParameters(object):
11373 """Proxy of C++ IMP::atom::CHARMMBondParameters class."""
11375 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11376 force_constant = _swig_property(_IMP_atom.CHARMMBondParameters_force_constant_get, _IMP_atom.CHARMMBondParameters_force_constant_set)
11377 ideal = _swig_property(_IMP_atom.CHARMMBondParameters_ideal_get, _IMP_atom.CHARMMBondParameters_ideal_set)
11379 def __init__(self):
11380 """__init__(IMP::atom::CHARMMBondParameters self) -> CHARMMBondParameters"""
11381 this = _IMP_atom.new_CHARMMBondParameters()
11383 self.this.append(this)
11384 except __builtin__.Exception:
11387 def show(self, *args):
11389 show(CHARMMBondParameters self, _ostream out)
11390 show(CHARMMBondParameters self)
11392 return _IMP_atom.CHARMMBondParameters_show(self, *args)
11396 """__str__(CHARMMBondParameters self) -> std::string"""
11397 return _IMP_atom.CHARMMBondParameters___str__(self)
11400 def __repr__(self):
11401 """__repr__(CHARMMBondParameters self) -> std::string"""
11402 return _IMP_atom.CHARMMBondParameters___repr__(self)
11404 __swig_destroy__ = _IMP_atom.delete_CHARMMBondParameters
11405 __del__ =
lambda self:
None
11406 CHARMMBondParameters_swigregister = _IMP_atom.CHARMMBondParameters_swigregister
11407 CHARMMBondParameters_swigregister(CHARMMBondParameters)
11409 class CHARMMDihedralParameters(object):
11410 """Proxy of C++ IMP::atom::CHARMMDihedralParameters class."""
11412 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11413 force_constant = _swig_property(_IMP_atom.CHARMMDihedralParameters_force_constant_get, _IMP_atom.CHARMMDihedralParameters_force_constant_set)
11414 multiplicity = _swig_property(_IMP_atom.CHARMMDihedralParameters_multiplicity_get, _IMP_atom.CHARMMDihedralParameters_multiplicity_set)
11415 ideal = _swig_property(_IMP_atom.CHARMMDihedralParameters_ideal_get, _IMP_atom.CHARMMDihedralParameters_ideal_set)
11417 def __init__(self):
11418 """__init__(IMP::atom::CHARMMDihedralParameters self) -> CHARMMDihedralParameters"""
11419 this = _IMP_atom.new_CHARMMDihedralParameters()
11421 self.this.append(this)
11422 except __builtin__.Exception:
11425 def show(self, *args):
11427 show(CHARMMDihedralParameters self, _ostream out)
11428 show(CHARMMDihedralParameters self)
11430 return _IMP_atom.CHARMMDihedralParameters_show(self, *args)
11434 """__str__(CHARMMDihedralParameters self) -> std::string"""
11435 return _IMP_atom.CHARMMDihedralParameters___str__(self)
11438 def __repr__(self):
11439 """__repr__(CHARMMDihedralParameters self) -> std::string"""
11440 return _IMP_atom.CHARMMDihedralParameters___repr__(self)
11442 __swig_destroy__ = _IMP_atom.delete_CHARMMDihedralParameters
11443 __del__ =
lambda self:
None
11444 CHARMMDihedralParameters_swigregister = _IMP_atom.CHARMMDihedralParameters_swigregister
11445 CHARMMDihedralParameters_swigregister(CHARMMDihedralParameters)
11447 class CHARMMParameters(ForceFieldParameters):
11448 """Proxy of C++ IMP::atom::CHARMMParameters class."""
11450 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11452 def __init__(self, *args):
11454 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name, bool translate_names_to_pdb=False) -> CHARMMParameters
11455 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name) -> CHARMMParameters
11456 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name) -> CHARMMParameters
11458 this = _IMP_atom.new_CHARMMParameters(*args)
11460 self.this.append(this)
11461 except __builtin__.Exception:
11464 def add_residue_topology(self, res):
11465 """add_residue_topology(CHARMMParameters self, CHARMMIdealResidueTopology res)"""
11466 return _IMP_atom.CHARMMParameters_add_residue_topology(self, res)
11469 def get_residue_topology(self, type):
11470 """get_residue_topology(CHARMMParameters self, ResidueType type) -> CHARMMIdealResidueTopology"""
11471 return _IMP_atom.CHARMMParameters_get_residue_topology(self, type)
11474 def add_patch(self, patch):
11475 """add_patch(CHARMMParameters self, CHARMMPatch patch)"""
11476 return _IMP_atom.CHARMMParameters_add_patch(self, patch)
11479 def get_patch(self, name):
11480 """get_patch(CHARMMParameters self, std::string name) -> CHARMMPatch"""
11481 return _IMP_atom.CHARMMParameters_get_patch(self, name)
11484 def create_topology(self, hierarchy):
11485 """create_topology(CHARMMParameters self, Hierarchy hierarchy) -> CHARMMTopology"""
11486 return _IMP_atom.CHARMMParameters_create_topology(self, hierarchy)
11489 def get_bond_parameters(self, type1, type2):
11490 """get_bond_parameters(CHARMMParameters self, std::string type1, std::string type2) -> CHARMMBondParameters"""
11491 return _IMP_atom.CHARMMParameters_get_bond_parameters(self, type1, type2)
11494 def get_angle_parameters(self, type1, type2, type3):
11495 """get_angle_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3) -> CHARMMBondParameters"""
11496 return _IMP_atom.CHARMMParameters_get_angle_parameters(self, type1, type2, type3)
11499 def get_dihedral_parameters(self, type1, type2, type3, type4):
11500 """get_dihedral_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> IMP::atom::CHARMMDihedralParametersList"""
11501 return _IMP_atom.CHARMMParameters_get_dihedral_parameters(self, type1, type2, type3, type4)
11504 def get_improper_parameters(self, type1, type2, type3, type4):
11505 """get_improper_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> CHARMMDihedralParameters"""
11506 return _IMP_atom.CHARMMParameters_get_improper_parameters(self, type1, type2, type3, type4)
11509 def create_angles(self, bonds):
11510 """create_angles(CHARMMParameters self, IMP::Particles bonds) -> IMP::Particles"""
11511 return _IMP_atom.CHARMMParameters_create_angles(self, bonds)
11514 def create_dihedrals(self, bonds):
11515 """create_dihedrals(CHARMMParameters self, IMP::Particles bonds) -> IMP::Particles"""
11516 return _IMP_atom.CHARMMParameters_create_dihedrals(self, bonds)
11519 def get_version_info(self):
11520 """get_version_info(CHARMMParameters self) -> VersionInfo"""
11521 return _IMP_atom.CHARMMParameters_get_version_info(self)
11525 """__str__(CHARMMParameters self) -> std::string"""
11526 return _IMP_atom.CHARMMParameters___str__(self)
11529 def __repr__(self):
11530 """__repr__(CHARMMParameters self) -> std::string"""
11531 return _IMP_atom.CHARMMParameters___repr__(self)
11536 return _object_cast_to_CHARMMParameters(o)
11538 CHARMMParameters_swigregister = _IMP_atom.CHARMMParameters_swigregister
11539 CHARMMParameters_swigregister(CHARMMParameters)
11543 """get_heavy_atom_CHARMM_parameters() -> CHARMMParameters"""
11544 return _IMP_atom.get_heavy_atom_CHARMM_parameters()
11547 """get_all_atom_CHARMM_parameters() -> CHARMMParameters"""
11548 return _IMP_atom.get_all_atom_CHARMM_parameters()
11550 """Proxy of C++ IMP::atom::CHARMMSegmentTopology class."""
11552 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11554 def remove_residue(self, d):
11555 """remove_residue(CHARMMSegmentTopology self, CHARMMResidueTopology d)"""
11556 return _IMP_atom.CHARMMSegmentTopology_remove_residue(self, d)
11559 def remove_residues(self, d):
11560 """remove_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & d)"""
11561 return _IMP_atom.CHARMMSegmentTopology_remove_residues(self, d)
11564 def set_residues(self, ps):
11565 """set_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & ps)"""
11566 return _IMP_atom.CHARMMSegmentTopology_set_residues(self, ps)
11569 def set_residues_order(self, objs):
11570 """set_residues_order(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
11571 return _IMP_atom.CHARMMSegmentTopology_set_residues_order(self, objs)
11574 def add_residue(self, obj):
11575 """add_residue(CHARMMSegmentTopology self, CHARMMResidueTopology obj) -> unsigned int"""
11576 return _IMP_atom.CHARMMSegmentTopology_add_residue(self, obj)
11579 def add_residues(self, objs):
11580 """add_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
11581 return _IMP_atom.CHARMMSegmentTopology_add_residues(self, objs)
11584 def clear_residues(self):
11585 """clear_residues(CHARMMSegmentTopology self)"""
11586 return _IMP_atom.CHARMMSegmentTopology_clear_residues(self)
11589 def get_number_of_residues(self):
11590 """get_number_of_residues(CHARMMSegmentTopology self) -> unsigned int"""
11591 return _IMP_atom.CHARMMSegmentTopology_get_number_of_residues(self)
11594 def get_has_residues(self):
11595 """get_has_residues(CHARMMSegmentTopology self) -> bool"""
11596 return _IMP_atom.CHARMMSegmentTopology_get_has_residues(self)
11600 """get_residue(CHARMMSegmentTopology self, unsigned int i) -> CHARMMResidueTopology"""
11601 return _IMP_atom.CHARMMSegmentTopology_get_residue(self, i)
11604 def get_residues(self):
11605 """get_residues(CHARMMSegmentTopology self) -> IMP::atom::CHARMMResidueTopologies"""
11606 return _IMP_atom.CHARMMSegmentTopology_get_residues(self)
11609 def reserve_residues(self, sz):
11610 """reserve_residues(CHARMMSegmentTopology self, unsigned int sz)"""
11611 return _IMP_atom.CHARMMSegmentTopology_reserve_residues(self, sz)
11614 def get_version_info(self):
11615 """get_version_info(CHARMMSegmentTopology self) -> VersionInfo"""
11616 return _IMP_atom.CHARMMSegmentTopology_get_version_info(self)
11619 def __init__(self, *args):
11621 __init__(IMP::atom::CHARMMSegmentTopology self, std::string name) -> CHARMMSegmentTopology
11622 __init__(IMP::atom::CHARMMSegmentTopology self) -> CHARMMSegmentTopology
11624 this = _IMP_atom.new_CHARMMSegmentTopology(*args)
11626 self.this.append(this)
11627 except __builtin__.Exception:
11630 def apply_default_patches(self, ff):
11631 """apply_default_patches(CHARMMSegmentTopology self, CHARMMParameters ff)"""
11632 return _IMP_atom.CHARMMSegmentTopology_apply_default_patches(self, ff)
11636 """__str__(CHARMMSegmentTopology self) -> std::string"""
11637 return _IMP_atom.CHARMMSegmentTopology___str__(self)
11640 def __repr__(self):
11641 """__repr__(CHARMMSegmentTopology self) -> std::string"""
11642 return _IMP_atom.CHARMMSegmentTopology___repr__(self)
11647 return _object_cast_to_CHARMMSegmentTopology(o)
11649 CHARMMSegmentTopology_swigregister = _IMP_atom.CHARMMSegmentTopology_swigregister
11650 CHARMMSegmentTopology_swigregister(CHARMMSegmentTopology)
11653 """Proxy of C++ IMP::atom::CHARMMTopology class."""
11655 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11657 def __init__(self, *args):
11659 __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field, std::string name) -> CHARMMTopology
11660 __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field) -> CHARMMTopology
11662 this = _IMP_atom.new_CHARMMTopology(*args)
11664 self.this.append(this)
11665 except __builtin__.Exception:
11668 def get_parameters(self):
11669 """get_parameters(CHARMMTopology self) -> CHARMMParameters"""
11670 return _IMP_atom.CHARMMTopology_get_parameters(self)
11673 def add_sequence(self, sequence):
11674 """add_sequence(CHARMMTopology self, std::string sequence)"""
11675 return _IMP_atom.CHARMMTopology_add_sequence(self, sequence)
11678 def apply_default_patches(self):
11679 """apply_default_patches(CHARMMTopology self)"""
11680 return _IMP_atom.CHARMMTopology_apply_default_patches(self)
11683 def create_hierarchy(self, model):
11684 """create_hierarchy(CHARMMTopology self, Model model) -> Hierarchy"""
11685 return _IMP_atom.CHARMMTopology_create_hierarchy(self, model)
11688 def add_atom_types(self, hierarchy):
11689 """add_atom_types(CHARMMTopology self, Hierarchy hierarchy)"""
11690 return _IMP_atom.CHARMMTopology_add_atom_types(self, hierarchy)
11693 def add_coordinates(self, hierarchy):
11694 """add_coordinates(CHARMMTopology self, Hierarchy hierarchy)"""
11695 return _IMP_atom.CHARMMTopology_add_coordinates(self, hierarchy)
11698 def add_missing_atoms(self, hierarchy):
11699 """add_missing_atoms(CHARMMTopology self, Hierarchy hierarchy)"""
11700 return _IMP_atom.CHARMMTopology_add_missing_atoms(self, hierarchy)
11703 def setup_hierarchy(self, hierarchy):
11704 """setup_hierarchy(CHARMMTopology self, Hierarchy hierarchy)"""
11705 return _IMP_atom.CHARMMTopology_setup_hierarchy(self, hierarchy)
11708 def add_charges(self, hierarchy):
11709 """add_charges(CHARMMTopology self, Hierarchy hierarchy)"""
11710 return _IMP_atom.CHARMMTopology_add_charges(self, hierarchy)
11714 """add_bonds(CHARMMTopology self, Hierarchy hierarchy) -> IMP::Particles"""
11715 return _IMP_atom.CHARMMTopology_add_bonds(self, hierarchy)
11718 def add_dihedrals(self, hierarchy):
11719 """add_dihedrals(CHARMMTopology self, Hierarchy hierarchy) -> IMP::Particles"""
11720 return _IMP_atom.CHARMMTopology_add_dihedrals(self, hierarchy)
11723 def add_impropers(self, hierarchy):
11724 """add_impropers(CHARMMTopology self, Hierarchy hierarchy) -> IMP::Particles"""
11725 return _IMP_atom.CHARMMTopology_add_impropers(self, hierarchy)
11728 def remove_segment(self, d):
11729 """remove_segment(CHARMMTopology self, CHARMMSegmentTopology d)"""
11730 return _IMP_atom.CHARMMTopology_remove_segment(self, d)
11733 def remove_segments(self, d):
11734 """remove_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & d)"""
11735 return _IMP_atom.CHARMMTopology_remove_segments(self, d)
11738 def set_segments(self, ps):
11739 """set_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & ps)"""
11740 return _IMP_atom.CHARMMTopology_set_segments(self, ps)
11743 def set_segments_order(self, objs):
11744 """set_segments_order(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
11745 return _IMP_atom.CHARMMTopology_set_segments_order(self, objs)
11748 def add_segment(self, obj):
11749 """add_segment(CHARMMTopology self, CHARMMSegmentTopology obj) -> unsigned int"""
11750 return _IMP_atom.CHARMMTopology_add_segment(self, obj)
11753 def add_segments(self, objs):
11754 """add_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
11755 return _IMP_atom.CHARMMTopology_add_segments(self, objs)
11758 def clear_segments(self):
11759 """clear_segments(CHARMMTopology self)"""
11760 return _IMP_atom.CHARMMTopology_clear_segments(self)
11763 def get_number_of_segments(self):
11764 """get_number_of_segments(CHARMMTopology self) -> unsigned int"""
11765 return _IMP_atom.CHARMMTopology_get_number_of_segments(self)
11768 def get_has_segments(self):
11769 """get_has_segments(CHARMMTopology self) -> bool"""
11770 return _IMP_atom.CHARMMTopology_get_has_segments(self)
11774 """get_segment(CHARMMTopology self, unsigned int i) -> CHARMMSegmentTopology"""
11775 return _IMP_atom.CHARMMTopology_get_segment(self, i)
11778 def get_segments(self):
11779 """get_segments(CHARMMTopology self) -> IMP::atom::CHARMMSegmentTopologies"""
11780 return _IMP_atom.CHARMMTopology_get_segments(self)
11783 def reserve_segments(self, sz):
11784 """reserve_segments(CHARMMTopology self, unsigned int sz)"""
11785 return _IMP_atom.CHARMMTopology_reserve_segments(self, sz)
11788 def get_version_info(self):
11789 """get_version_info(CHARMMTopology self) -> VersionInfo"""
11790 return _IMP_atom.CHARMMTopology_get_version_info(self)
11794 """__str__(CHARMMTopology self) -> std::string"""
11795 return _IMP_atom.CHARMMTopology___str__(self)
11798 def __repr__(self):
11799 """__repr__(CHARMMTopology self) -> std::string"""
11800 return _IMP_atom.CHARMMTopology___repr__(self)
11805 return _object_cast_to_CHARMMTopology(o)
11807 CHARMMTopology_swigregister = _IMP_atom.CHARMMTopology_swigregister
11808 CHARMMTopology_swigregister(CHARMMTopology)
11811 """Proxy of C++ IMP::atom::CHARMMStereochemistryRestraint class."""
11813 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11815 def __init__(self, *args):
11817 __init__(IMP::atom::CHARMMStereochemistryRestraint self, Hierarchy h, CHARMMTopology topology) -> CHARMMStereochemistryRestraint
11818 __init__(IMP::atom::CHARMMStereochemistryRestraint self, Hierarchy h, CHARMMTopology topology, IMP::ParticlesTemp limit_to_these_particles) -> CHARMMStereochemistryRestraint
11820 this = _IMP_atom.new_CHARMMStereochemistryRestraint(*args)
11822 self.this.append(this)
11823 except __builtin__.Exception:
11826 def get_pair_filter(self):
11827 """get_pair_filter(CHARMMStereochemistryRestraint self) -> StereochemistryPairFilter"""
11828 return _IMP_atom.CHARMMStereochemistryRestraint_get_pair_filter(self)
11831 def get_full_pair_filter(self):
11832 """get_full_pair_filter(CHARMMStereochemistryRestraint self) -> StereochemistryPairFilter"""
11833 return _IMP_atom.CHARMMStereochemistryRestraint_get_full_pair_filter(self)
11836 def do_get_inputs(self):
11837 """do_get_inputs(CHARMMStereochemistryRestraint self) -> IMP::ModelObjectsTemp"""
11838 return _IMP_atom.CHARMMStereochemistryRestraint_do_get_inputs(self)
11841 def get_version_info(self):
11842 """get_version_info(CHARMMStereochemistryRestraint self) -> VersionInfo"""
11843 return _IMP_atom.CHARMMStereochemistryRestraint_get_version_info(self)
11847 """__str__(CHARMMStereochemistryRestraint self) -> std::string"""
11848 return _IMP_atom.CHARMMStereochemistryRestraint___str__(self)
11851 def __repr__(self):
11852 """__repr__(CHARMMStereochemistryRestraint self) -> std::string"""
11853 return _IMP_atom.CHARMMStereochemistryRestraint___repr__(self)
11858 return _object_cast_to_CHARMMStereochemistryRestraint(o)
11860 CHARMMStereochemistryRestraint_swigregister = _IMP_atom.CHARMMStereochemistryRestraint_swigregister
11861 CHARMMStereochemistryRestraint_swigregister(CHARMMStereochemistryRestraint)
11866 add_bonds(Hierarchy d, ForceFieldParameters ffp)
11867 add_bonds(Hierarchy d)
11869 return _IMP_atom.add_bonds(*args)
11873 add_radii(Hierarchy d, ForceFieldParameters ffp, FloatKey radius_key)
11874 add_radii(Hierarchy d, ForceFieldParameters ffp)
11875 add_radii(Hierarchy d)
11877 return _IMP_atom.add_radii(*args)
11878 ALBER = _IMP_atom.ALBER
11879 HARPAZ = _IMP_atom.HARPAZ
11880 ANDERSSON = _IMP_atom.ANDERSSON
11881 TSAI = _IMP_atom.TSAI
11882 QUILLIN = _IMP_atom.QUILLIN
11883 SQUIRE = _IMP_atom.SQUIRE
11886 """get_protein_density_from_reference(IMP::atom::ProteinDensityReference densityReference) -> double"""
11887 return _IMP_atom.get_protein_density_from_reference(densityReference)
11891 get_volume_from_mass(double m, IMP::atom::ProteinDensityReference ref) -> double
11892 get_volume_from_mass(double m) -> double
11894 return _IMP_atom.get_volume_from_mass(*args)
11898 get_mass_from_volume(double v, IMP::atom::ProteinDensityReference ref) -> double
11899 get_mass_from_volume(double v) -> double
11901 return _IMP_atom.get_mass_from_volume(*args)
11904 """get_mass_from_number_of_residues(unsigned int num_aa) -> double"""
11905 return _IMP_atom.get_mass_from_number_of_residues(num_aa)
11908 """get_volume_from_residue_type(ResidueType rt) -> double"""
11909 return _IMP_atom.get_volume_from_residue_type(rt)
11912 """get_molarity(double n, double volume) -> double"""
11913 return _IMP_atom.get_molarity(n, volume)
11915 def get_kd(na, nb, nab, volume):
11916 """get_kd(double na, double nb, double nab, double volume) -> double"""
11917 return _IMP_atom.get_kd(na, nb, nab, volume)
11921 get_einstein_diffusion_coefficient(double r, double temp=-1) -> double
11922 get_einstein_diffusion_coefficient(double r) -> double
11924 return _IMP_atom.get_einstein_diffusion_coefficient(r, temp)
11928 get_einstein_rotational_diffusion_coefficient(double r, double temp=-1) -> double
11929 get_einstein_rotational_diffusion_coefficient(double r) -> double
11931 return _IMP_atom.get_einstein_rotational_diffusion_coefficient(r, temp)
11935 get_diffusion_length(double D, double t) -> double
11936 get_diffusion_length(double D, double force, double t, double temp=-1) -> double
11937 get_diffusion_length(double D, double force, double t) -> double
11939 return _IMP_atom.get_diffusion_length(*args)
11942 """get_diffusion_angle(double D, double dtfs) -> double"""
11943 return _IMP_atom.get_diffusion_angle(D, dtfs)
11947 get_diffusion_coefficient(IMP::algebra::Vector3Ds const & displacements, double dt) -> double
11948 get_diffusion_coefficient(IMP::algebra::Vector3Ds const & displacements, IMP::Floats const & dts) -> double
11950 return _IMP_atom.get_diffusion_coefficient(*args)
11953 """get_rotational_diffusion_coefficient(IMP::algebra::Rotation3Ds const & orientations, double dt) -> double"""
11954 return _IMP_atom.get_rotational_diffusion_coefficient(orientations, dt)
11956 def get_energy_in_femto_joules(energy_in_kcal_per_mol):
11957 """get_energy_in_femto_joules(double energy_in_kcal_per_mol) -> double"""
11958 return _IMP_atom.get_energy_in_femto_joules(energy_in_kcal_per_mol)
11961 """get_force_in_femto_newtons(double force_in_kcal_per_mol_per_angstrom) -> double"""
11962 return _IMP_atom.get_force_in_femto_newtons(force_in_kcal_per_mol_per_angstrom)
11965 """get_spring_constant_in_femto_newtons_per_angstrom(double k_in_kcal_per_mol_per_angstrom_square) -> double"""
11966 return _IMP_atom.get_spring_constant_in_femto_newtons_per_angstrom(k_in_kcal_per_mol_per_angstrom_square)
11968 """Proxy of C++ IMP::atom::EzRestraint class."""
11970 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11972 def __init__(self, m, ps):
11973 """__init__(IMP::atom::EzRestraint self, Model m, _ParticleIndexesAdaptor ps) -> EzRestraint"""
11974 this = _IMP_atom.new_EzRestraint(m, ps)
11976 self.this.append(this)
11977 except __builtin__.Exception:
11980 def get_version_info(self):
11981 """get_version_info(EzRestraint self) -> VersionInfo"""
11982 return _IMP_atom.EzRestraint_get_version_info(self)
11986 """__str__(EzRestraint self) -> std::string"""
11987 return _IMP_atom.EzRestraint___str__(self)
11990 def __repr__(self):
11991 """__repr__(EzRestraint self) -> std::string"""
11992 return _IMP_atom.EzRestraint___repr__(self)
11997 return _object_cast_to_EzRestraint(o)
11999 EzRestraint_swigregister = _IMP_atom.EzRestraint_swigregister
12000 EzRestraint_swigregister(EzRestraint)
12005 create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0, double volume=-1, bool ismol=True) -> Hierarchy
12006 create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0, double volume=-1) -> Hierarchy
12007 create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0) -> Hierarchy
12008 create_protein(Model m, std::string name, double target_radius, int number_of_residues) -> Hierarchy
12009 create_protein(Model m, std::string name, double target_radius, IMP::Ints const domain_boundaries) -> Hierarchy
12011 return _IMP_atom.create_protein(*args)
12015 create_simplified_along_backbone(Hierarchy input, int num_res, bool keep_detailed=False) -> Hierarchy
12016 create_simplified_along_backbone(Hierarchy input, int num_res) -> Hierarchy
12017 create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments, bool keep_detailed=False) -> Hierarchy
12018 create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments) -> Hierarchy
12020 return _IMP_atom.create_simplified_along_backbone(*args)
12023 """create_simplified_from_volume(Hierarchy h, double resolution) -> Hierarchy"""
12024 return _IMP_atom.create_simplified_from_volume(h, resolution)
12027 """create_simplified_assembly_from_volume(Hierarchy h, double resolution) -> Hierarchy"""
12028 return _IMP_atom.create_simplified_assembly_from_volume(h, resolution)
12030 def get_residue_indexes(h):
12031 """get_residue_indexes(Hierarchy h) -> IMP::Ints"""
12032 return _IMP_atom.get_residue_indexes(h)
12034 def get_residue_type(*args):
12036 get_residue_type(char c) -> ResidueType
12037 get_residue_type(Hierarchy h) -> ResidueType
12039 return _IMP_atom.get_residue_type(*args)
12041 def get_atom_type(h):
12042 """get_atom_type(Hierarchy h) -> AtomType"""
12043 return _IMP_atom.get_atom_type(h)
12045 def get_domain_name(h):
12046 """get_domain_name(Hierarchy h) -> std::string"""
12047 return _IMP_atom.get_domain_name(h)
12051 create_excluded_volume_restraint(IMP::atom::Selections const & s) -> Restraint
12052 create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs, double resolution=-1) -> Restraint
12053 create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs) -> Restraint
12055 return _IMP_atom.create_excluded_volume_restraint(*args)
12059 setup_as_approximation(Particle h, IMP::ParticlesTemp const & other, double resolution=-1)
12060 setup_as_approximation(Particle h, IMP::ParticlesTemp const & other)
12061 setup_as_approximation(Hierarchy h, double resolution=-1)
12062 setup_as_approximation(Hierarchy h)
12064 return _IMP_atom.setup_as_approximation(*args)
12065 class _HierarchyTreeVertexIndex(object):
12066 """Proxy of C++ IMP::atom::HierarchyTreeVertexIndex class."""
12068 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12069 __repr__ = _swig_repr
12071 def __init__(self):
12072 """__init__(IMP::atom::HierarchyTreeVertexIndex self) -> _HierarchyTreeVertexIndex"""
12073 this = _IMP_atom.new__HierarchyTreeVertexIndex()
12075 self.this.append(this)
12076 except __builtin__.Exception:
12078 __swig_destroy__ = _IMP_atom.delete__HierarchyTreeVertexIndex
12079 __del__ =
lambda self:
None
12080 _HierarchyTreeVertexIndex_swigregister = _IMP_atom._HierarchyTreeVertexIndex_swigregister
12081 _HierarchyTreeVertexIndex_swigregister(_HierarchyTreeVertexIndex)
12084 def show_as_graphviz(name, out):
12085 """show_as_graphviz(IMP::atom::HierarchyTree const & name, TextOutput out)"""
12086 return _IMP_atom.show_as_graphviz(name, out)
12088 def get_vertex_index(g):
12089 """get_vertex_index(IMP::atom::HierarchyTree const & g) -> _HierarchyTreeVertexIndex"""
12090 return _IMP_atom.get_vertex_index(g)
12093 """get_hierarchy_tree(Hierarchy h) -> IMP::atom::HierarchyTree"""
12094 return _IMP_atom.get_hierarchy_tree(h)
12096 """Proxy of C++ IMP::atom::HierarchyGeometry class."""
12098 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12100 def __init__(self, d, resolution=0):
12102 __init__(IMP::atom::HierarchyGeometry self, Hierarchy d, double resolution=0) -> HierarchyGeometry
12103 __init__(IMP::atom::HierarchyGeometry self, Hierarchy d) -> HierarchyGeometry
12105 this = _IMP_atom.new_HierarchyGeometry(d, resolution)
12107 self.this.append(this)
12108 except __builtin__.Exception:
12111 def get_version_info(self):
12112 """get_version_info(HierarchyGeometry self) -> VersionInfo"""
12113 return _IMP_atom.HierarchyGeometry_get_version_info(self)
12117 """__str__(HierarchyGeometry self) -> std::string"""
12118 return _IMP_atom.HierarchyGeometry___str__(self)
12121 def __repr__(self):
12122 """__repr__(HierarchyGeometry self) -> std::string"""
12123 return _IMP_atom.HierarchyGeometry___repr__(self)
12128 return _object_cast_to_HierarchyGeometry(o)
12130 HierarchyGeometry_swigregister = _IMP_atom.HierarchyGeometry_swigregister
12131 HierarchyGeometry_swigregister(HierarchyGeometry)
12134 """Proxy of C++ IMP::atom::HierarchiesGeometry class."""
12136 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12138 def __init__(self, sc, resolution=-1):
12140 __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc, double resolution=-1) -> HierarchiesGeometry
12141 __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc) -> HierarchiesGeometry
12143 this = _IMP_atom.new_HierarchiesGeometry(sc, resolution)
12145 self.this.append(this)
12146 except __builtin__.Exception:
12149 def get_version_info(self):
12150 """get_version_info(HierarchiesGeometry self) -> VersionInfo"""
12151 return _IMP_atom.HierarchiesGeometry_get_version_info(self)
12155 """__str__(HierarchiesGeometry self) -> std::string"""
12156 return _IMP_atom.HierarchiesGeometry___str__(self)
12159 def __repr__(self):
12160 """__repr__(HierarchiesGeometry self) -> std::string"""
12161 return _IMP_atom.HierarchiesGeometry___repr__(self)
12166 return _object_cast_to_HierarchiesGeometry(o)
12168 HierarchiesGeometry_swigregister = _IMP_atom.HierarchiesGeometry_swigregister
12169 HierarchiesGeometry_swigregister(HierarchiesGeometry)
12174 transform(Hierarchy h, Transformation3D tr)
12175 transform(Hierarchy h, Transformation3D tr)
12177 return _IMP_atom.transform(*args)
12178 class DopePairScore(_ADopeBase):
12179 """Proxy of C++ IMP::atom::DopePairScore class."""
12181 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12183 def __init__(self, *args):
12185 __init__(IMP::atom::DopePairScore self, double threshold) -> DopePairScore
12186 __init__(IMP::atom::DopePairScore self) -> DopePairScore
12187 __init__(IMP::atom::DopePairScore self, double threshold, TextInput data_file) -> DopePairScore
12189 this = _IMP_atom.new_DopePairScore(*args)
12191 self.this.append(this)
12192 except __builtin__.Exception:
12196 """__str__(DopePairScore self) -> std::string"""
12197 return _IMP_atom.DopePairScore___str__(self)
12200 def __repr__(self):
12201 """__repr__(DopePairScore self) -> std::string"""
12202 return _IMP_atom.DopePairScore___repr__(self)
12207 return _object_cast_to_DopePairScore(o)
12209 __swig_destroy__ = _IMP_atom.delete_DopePairScore
12210 __del__ =
lambda self:
None
12211 DopePairScore_swigregister = _IMP_atom.DopePairScore_swigregister
12212 DopePairScore_swigregister(DopePairScore)
12216 """add_dope_score_data(Hierarchy h)"""
12217 return _IMP_atom.add_dope_score_data(h)
12218 class OrientedSoapPairScore(_OrientedSoapBase):
12219 """Proxy of C++ IMP::atom::OrientedSoapPairScore class."""
12221 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12223 def __init__(self, library):
12224 """__init__(IMP::atom::OrientedSoapPairScore self, std::string library) -> OrientedSoapPairScore"""
12225 this = _IMP_atom.new_OrientedSoapPairScore(library)
12227 self.this.append(this)
12228 except __builtin__.Exception:
12231 def get_pair_filter(self):
12232 """get_pair_filter(OrientedSoapPairScore self) -> SoapPairFilter"""
12233 return _IMP_atom.OrientedSoapPairScore_get_pair_filter(self)
12237 """__str__(OrientedSoapPairScore self) -> std::string"""
12238 return _IMP_atom.OrientedSoapPairScore___str__(self)
12241 def __repr__(self):
12242 """__repr__(OrientedSoapPairScore self) -> std::string"""
12243 return _IMP_atom.OrientedSoapPairScore___repr__(self)
12248 return _object_cast_to_OrientedSoapPairScore(o)
12250 __swig_destroy__ = _IMP_atom.delete_OrientedSoapPairScore
12251 __del__ =
lambda self:
None
12252 OrientedSoapPairScore_swigregister = _IMP_atom.OrientedSoapPairScore_swigregister
12253 OrientedSoapPairScore_swigregister(OrientedSoapPairScore)
12256 """Proxy of C++ IMP::atom::SameResiduePairFilter class."""
12258 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12260 def __init__(self):
12261 """__init__(IMP::atom::SameResiduePairFilter self) -> SameResiduePairFilter"""
12262 this = _IMP_atom.new_SameResiduePairFilter()
12264 self.this.append(this)
12265 except __builtin__.Exception:
12268 def do_get_inputs(self, m, pis):
12269 """do_get_inputs(SameResiduePairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
12270 return _IMP_atom.SameResiduePairFilter_do_get_inputs(self, m, pis)
12273 def get_value(self, *args):
12275 get_value(SameResiduePairFilter self, IMP::ParticlePair const & a) -> int
12276 get_value(SameResiduePairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
12278 return _IMP_atom.SameResiduePairFilter_get_value(self, *args)
12281 def get_value_index(self, *args):
12283 get_value_index(SameResiduePairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
12284 get_value_index(SameResiduePairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
12286 return _IMP_atom.SameResiduePairFilter_get_value_index(self, *args)
12289 def get_version_info(self):
12290 """get_version_info(SameResiduePairFilter self) -> VersionInfo"""
12291 return _IMP_atom.SameResiduePairFilter_get_version_info(self)
12295 """__str__(SameResiduePairFilter self) -> std::string"""
12296 return _IMP_atom.SameResiduePairFilter___str__(self)
12299 def __repr__(self):
12300 """__repr__(SameResiduePairFilter self) -> std::string"""
12301 return _IMP_atom.SameResiduePairFilter___repr__(self)
12306 return _object_cast_to_SameResiduePairFilter(o)
12308 SameResiduePairFilter_swigregister = _IMP_atom.SameResiduePairFilter_swigregister
12309 SameResiduePairFilter_swigregister(SameResiduePairFilter)
12312 """Proxy of C++ IMP::atom::RemoveRigidMotionOptimizerState class."""
12314 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12316 def __init__(self, m, pis):
12317 """__init__(IMP::atom::RemoveRigidMotionOptimizerState self, Model m, _ParticleIndexesAdaptor pis) -> RemoveRigidMotionOptimizerState"""
12318 this = _IMP_atom.new_RemoveRigidMotionOptimizerState(m, pis)
12320 self.this.append(this)
12321 except __builtin__.Exception:
12324 def set_particles(self, pis):
12325 """set_particles(RemoveRigidMotionOptimizerState self, IMP::Particles const & pis)"""
12326 return _IMP_atom.RemoveRigidMotionOptimizerState_set_particles(self, pis)
12329 def remove_rigid_motion(self):
12330 """remove_rigid_motion(RemoveRigidMotionOptimizerState self)"""
12331 return _IMP_atom.RemoveRigidMotionOptimizerState_remove_rigid_motion(self)
12334 def get_version_info(self):
12335 """get_version_info(RemoveRigidMotionOptimizerState self) -> VersionInfo"""
12336 return _IMP_atom.RemoveRigidMotionOptimizerState_get_version_info(self)
12340 """__str__(RemoveRigidMotionOptimizerState self) -> std::string"""
12341 return _IMP_atom.RemoveRigidMotionOptimizerState___str__(self)
12344 def __repr__(self):
12345 """__repr__(RemoveRigidMotionOptimizerState self) -> std::string"""
12346 return _IMP_atom.RemoveRigidMotionOptimizerState___repr__(self)
12351 return _object_cast_to_RemoveRigidMotionOptimizerState(o)
12353 RemoveRigidMotionOptimizerState_swigregister = _IMP_atom.RemoveRigidMotionOptimizerState_swigregister
12354 RemoveRigidMotionOptimizerState_swigregister(RemoveRigidMotionOptimizerState)
12357 """Proxy of C++ IMP::atom::BerendsenThermostatOptimizerState class."""
12359 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12361 def __init__(self, pis, temperature, tau):
12362 """__init__(IMP::atom::BerendsenThermostatOptimizerState self, IMP::Particles const & pis, double temperature, double tau) -> BerendsenThermostatOptimizerState"""
12363 this = _IMP_atom.new_BerendsenThermostatOptimizerState(pis, temperature, tau)
12365 self.this.append(this)
12366 except __builtin__.Exception:
12369 def set_particles(self, pis):
12370 """set_particles(BerendsenThermostatOptimizerState self, IMP::Particles const & pis)"""
12371 return _IMP_atom.BerendsenThermostatOptimizerState_set_particles(self, pis)
12374 def get_temperature(self):
12375 """get_temperature(BerendsenThermostatOptimizerState self) -> double"""
12376 return _IMP_atom.BerendsenThermostatOptimizerState_get_temperature(self)
12380 """get_tau(BerendsenThermostatOptimizerState self) -> double"""
12381 return _IMP_atom.BerendsenThermostatOptimizerState_get_tau(self)
12384 def set_temperature(self, temperature):
12385 """set_temperature(BerendsenThermostatOptimizerState self, double temperature)"""
12386 return _IMP_atom.BerendsenThermostatOptimizerState_set_temperature(self, temperature)
12389 def set_tau(self, tau):
12390 """set_tau(BerendsenThermostatOptimizerState self, double tau)"""
12391 return _IMP_atom.BerendsenThermostatOptimizerState_set_tau(self, tau)
12394 def rescale_velocities(self):
12395 """rescale_velocities(BerendsenThermostatOptimizerState self)"""
12396 return _IMP_atom.BerendsenThermostatOptimizerState_rescale_velocities(self)
12399 def get_version_info(self):
12400 """get_version_info(BerendsenThermostatOptimizerState self) -> VersionInfo"""
12401 return _IMP_atom.BerendsenThermostatOptimizerState_get_version_info(self)
12405 """__str__(BerendsenThermostatOptimizerState self) -> std::string"""
12406 return _IMP_atom.BerendsenThermostatOptimizerState___str__(self)
12409 def __repr__(self):
12410 """__repr__(BerendsenThermostatOptimizerState self) -> std::string"""
12411 return _IMP_atom.BerendsenThermostatOptimizerState___repr__(self)
12416 return _object_cast_to_BerendsenThermostatOptimizerState(o)
12418 BerendsenThermostatOptimizerState_swigregister = _IMP_atom.BerendsenThermostatOptimizerState_swigregister
12419 BerendsenThermostatOptimizerState_swigregister(BerendsenThermostatOptimizerState)
12422 """Proxy of C++ IMP::atom::LangevinThermostatOptimizerState class."""
12424 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12426 def __init__(self, m, pis, temperature, gamma):
12427 """__init__(IMP::atom::LangevinThermostatOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature, double gamma) -> LangevinThermostatOptimizerState"""
12428 this = _IMP_atom.new_LangevinThermostatOptimizerState(m, pis, temperature, gamma)
12430 self.this.append(this)
12431 except __builtin__.Exception:
12434 def set_particles(self, pis):
12435 """set_particles(LangevinThermostatOptimizerState self, IMP::Particles const & pis)"""
12436 return _IMP_atom.LangevinThermostatOptimizerState_set_particles(self, pis)
12439 def get_temperature(self):
12440 """get_temperature(LangevinThermostatOptimizerState self) -> double"""
12441 return _IMP_atom.LangevinThermostatOptimizerState_get_temperature(self)
12444 def get_gamma(self):
12445 """get_gamma(LangevinThermostatOptimizerState self) -> double"""
12446 return _IMP_atom.LangevinThermostatOptimizerState_get_gamma(self)
12449 def set_temperature(self, temperature):
12450 """set_temperature(LangevinThermostatOptimizerState self, double temperature)"""
12451 return _IMP_atom.LangevinThermostatOptimizerState_set_temperature(self, temperature)
12454 def set_gamma(self, gamma):
12455 """set_gamma(LangevinThermostatOptimizerState self, double gamma)"""
12456 return _IMP_atom.LangevinThermostatOptimizerState_set_gamma(self, gamma)
12459 def rescale_velocities(self):
12460 """rescale_velocities(LangevinThermostatOptimizerState self)"""
12461 return _IMP_atom.LangevinThermostatOptimizerState_rescale_velocities(self)
12464 def get_version_info(self):
12465 """get_version_info(LangevinThermostatOptimizerState self) -> VersionInfo"""
12466 return _IMP_atom.LangevinThermostatOptimizerState_get_version_info(self)
12470 """__str__(LangevinThermostatOptimizerState self) -> std::string"""
12471 return _IMP_atom.LangevinThermostatOptimizerState___str__(self)
12474 def __repr__(self):
12475 """__repr__(LangevinThermostatOptimizerState self) -> std::string"""
12476 return _IMP_atom.LangevinThermostatOptimizerState___repr__(self)
12481 return _object_cast_to_LangevinThermostatOptimizerState(o)
12483 LangevinThermostatOptimizerState_swigregister = _IMP_atom.LangevinThermostatOptimizerState_swigregister
12484 LangevinThermostatOptimizerState_swigregister(LangevinThermostatOptimizerState)
12487 """Proxy of C++ IMP::atom::PDBSelector class."""
12489 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12491 def __init__(self, name):
12492 """__init__(IMP::atom::PDBSelector self, std::string name) -> PDBSelector"""
12493 if self.__class__ == PDBSelector:
12497 this = _IMP_atom.new_PDBSelector(_self, name)
12499 self.this.append(this)
12500 except __builtin__.Exception:
12503 if self.__class__ != PDBSelector:
12504 _director_objects.register(self)
12509 def get_is_selected(self, pdb_line):
12510 """get_is_selected(PDBSelector self, std::string const & pdb_line) -> bool"""
12511 return _IMP_atom.PDBSelector_get_is_selected(self, pdb_line)
12513 __swig_destroy__ = _IMP_atom.delete_PDBSelector
12514 __del__ =
lambda self:
None
12517 """__str__(PDBSelector self) -> std::string"""
12518 return _IMP_atom.PDBSelector___str__(self)
12521 def __repr__(self):
12522 """__repr__(PDBSelector self) -> std::string"""
12523 return _IMP_atom.PDBSelector___repr__(self)
12528 return _object_cast_to_PDBSelector(o)
12531 def get_type_name(self):
12532 return self.__class__.__name__
12533 def do_show(self, out):
12535 def get_version_info(self):
12536 if"IMP::atom" ==
"IMP":
12537 return VersionInfo(self.__module__,
12538 __import__(self.__module__).get_module_version())
12541 __import__(self.__module__).get_module_version())
12544 return _object_cast_to_PDBSelector(o)
12547 def __and__(self, s):
12548 return AndPDBSelector(self, s)
12549 def __or__(self, s):
12550 return OrPDBSelector(self, s)
12551 def __xor__(self, s):
12552 return XorPDBSelector(self, s)
12553 def __invert__(self):
12554 return NotPDBSelector(self)
12555 def __sub__(self, s):
12556 return AndPDBSelector(self, NotPDBSelector(s))
12558 def __disown__(self):
12560 _IMP_atom.disown_PDBSelector(self)
12561 return weakref_proxy(self)
12563 def do_destroy(self):
12564 """do_destroy(PDBSelector self)"""
12565 return _IMP_atom.PDBSelector_do_destroy(self)
12567 PDBSelector_swigregister = _IMP_atom.PDBSelector_swigregister
12568 PDBSelector_swigregister(PDBSelector)
12570 class NonAlternativePDBSelector(PDBSelector):
12571 """Proxy of C++ IMP::atom::NonAlternativePDBSelector class."""
12573 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12575 def __init__(self, *args):
12577 __init__(IMP::atom::NonAlternativePDBSelector self, std::string name) -> NonAlternativePDBSelector
12578 __init__(IMP::atom::NonAlternativePDBSelector self) -> NonAlternativePDBSelector
12580 this = _IMP_atom.new_NonAlternativePDBSelector(*args)
12582 self.this.append(this)
12583 except __builtin__.Exception:
12586 def get_version_info(self):
12587 """get_version_info(NonAlternativePDBSelector self) -> VersionInfo"""
12588 return _IMP_atom.NonAlternativePDBSelector_get_version_info(self)
12592 """__str__(NonAlternativePDBSelector self) -> std::string"""
12593 return _IMP_atom.NonAlternativePDBSelector___str__(self)
12596 def __repr__(self):
12597 """__repr__(NonAlternativePDBSelector self) -> std::string"""
12598 return _IMP_atom.NonAlternativePDBSelector___repr__(self)
12603 return _object_cast_to_NonAlternativePDBSelector(o)
12605 NonAlternativePDBSelector_swigregister = _IMP_atom.NonAlternativePDBSelector_swigregister
12606 NonAlternativePDBSelector_swigregister(NonAlternativePDBSelector)
12608 class ATOMPDBSelector(NonAlternativePDBSelector):
12609 """Proxy of C++ IMP::atom::ATOMPDBSelector class."""
12611 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12613 def __init__(self, *args):
12615 __init__(IMP::atom::ATOMPDBSelector self, std::string name) -> ATOMPDBSelector
12616 __init__(IMP::atom::ATOMPDBSelector self) -> ATOMPDBSelector
12618 this = _IMP_atom.new_ATOMPDBSelector(*args)
12620 self.this.append(this)
12621 except __builtin__.Exception:
12625 """__str__(ATOMPDBSelector self) -> std::string"""
12626 return _IMP_atom.ATOMPDBSelector___str__(self)
12629 def __repr__(self):
12630 """__repr__(ATOMPDBSelector self) -> std::string"""
12631 return _IMP_atom.ATOMPDBSelector___repr__(self)
12636 return _object_cast_to_ATOMPDBSelector(o)
12638 ATOMPDBSelector_swigregister = _IMP_atom.ATOMPDBSelector_swigregister
12639 ATOMPDBSelector_swigregister(ATOMPDBSelector)
12641 class CAlphaPDBSelector(NonAlternativePDBSelector):
12642 """Proxy of C++ IMP::atom::CAlphaPDBSelector class."""
12644 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12646 def __init__(self, *args):
12648 __init__(IMP::atom::CAlphaPDBSelector self, std::string name) -> CAlphaPDBSelector
12649 __init__(IMP::atom::CAlphaPDBSelector self) -> CAlphaPDBSelector
12651 this = _IMP_atom.new_CAlphaPDBSelector(*args)
12653 self.this.append(this)
12654 except __builtin__.Exception:
12658 """__str__(CAlphaPDBSelector self) -> std::string"""
12659 return _IMP_atom.CAlphaPDBSelector___str__(self)
12662 def __repr__(self):
12663 """__repr__(CAlphaPDBSelector self) -> std::string"""
12664 return _IMP_atom.CAlphaPDBSelector___repr__(self)
12669 return _object_cast_to_CAlphaPDBSelector(o)
12671 CAlphaPDBSelector_swigregister = _IMP_atom.CAlphaPDBSelector_swigregister
12672 CAlphaPDBSelector_swigregister(CAlphaPDBSelector)
12674 class CBetaPDBSelector(NonAlternativePDBSelector):
12675 """Proxy of C++ IMP::atom::CBetaPDBSelector class."""
12677 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12679 def __init__(self, *args):
12681 __init__(IMP::atom::CBetaPDBSelector self, std::string name) -> CBetaPDBSelector
12682 __init__(IMP::atom::CBetaPDBSelector self) -> CBetaPDBSelector
12684 this = _IMP_atom.new_CBetaPDBSelector(*args)
12686 self.this.append(this)
12687 except __builtin__.Exception:
12691 """__str__(CBetaPDBSelector self) -> std::string"""
12692 return _IMP_atom.CBetaPDBSelector___str__(self)
12695 def __repr__(self):
12696 """__repr__(CBetaPDBSelector self) -> std::string"""
12697 return _IMP_atom.CBetaPDBSelector___repr__(self)
12702 return _object_cast_to_CBetaPDBSelector(o)
12704 CBetaPDBSelector_swigregister = _IMP_atom.CBetaPDBSelector_swigregister
12705 CBetaPDBSelector_swigregister(CBetaPDBSelector)
12707 class AtomTypePDBSelector(PDBSelector):
12708 """Proxy of C++ IMP::atom::AtomTypePDBSelector class."""
12710 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12712 def __init__(self, *args):
12714 __init__(IMP::atom::AtomTypePDBSelector self, IMP::Strings atom_types, std::string name) -> AtomTypePDBSelector
12715 __init__(IMP::atom::AtomTypePDBSelector self, IMP::Strings atom_types) -> AtomTypePDBSelector
12717 this = _IMP_atom.new_AtomTypePDBSelector(*args)
12719 self.this.append(this)
12720 except __builtin__.Exception:
12723 def get_version_info(self):
12724 """get_version_info(AtomTypePDBSelector self) -> VersionInfo"""
12725 return _IMP_atom.AtomTypePDBSelector_get_version_info(self)
12729 """__str__(AtomTypePDBSelector self) -> std::string"""
12730 return _IMP_atom.AtomTypePDBSelector___str__(self)
12733 def __repr__(self):
12734 """__repr__(AtomTypePDBSelector self) -> std::string"""
12735 return _IMP_atom.AtomTypePDBSelector___repr__(self)
12740 return _object_cast_to_AtomTypePDBSelector(o)
12742 AtomTypePDBSelector_swigregister = _IMP_atom.AtomTypePDBSelector_swigregister
12743 AtomTypePDBSelector_swigregister(AtomTypePDBSelector)
12745 class ResidueTypePDBSelector(PDBSelector):
12746 """Proxy of C++ IMP::atom::ResidueTypePDBSelector class."""
12748 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12750 def __init__(self, *args):
12752 __init__(IMP::atom::ResidueTypePDBSelector self, IMP::Strings residue_types, std::string name) -> ResidueTypePDBSelector
12753 __init__(IMP::atom::ResidueTypePDBSelector self, IMP::Strings residue_types) -> ResidueTypePDBSelector
12755 this = _IMP_atom.new_ResidueTypePDBSelector(*args)
12757 self.this.append(this)
12758 except __builtin__.Exception:
12761 def get_version_info(self):
12762 """get_version_info(ResidueTypePDBSelector self) -> VersionInfo"""
12763 return _IMP_atom.ResidueTypePDBSelector_get_version_info(self)
12767 """__str__(ResidueTypePDBSelector self) -> std::string"""
12768 return _IMP_atom.ResidueTypePDBSelector___str__(self)
12771 def __repr__(self):
12772 """__repr__(ResidueTypePDBSelector self) -> std::string"""
12773 return _IMP_atom.ResidueTypePDBSelector___repr__(self)
12778 return _object_cast_to_ResidueTypePDBSelector(o)
12780 ResidueTypePDBSelector_swigregister = _IMP_atom.ResidueTypePDBSelector_swigregister
12781 ResidueTypePDBSelector_swigregister(ResidueTypePDBSelector)
12783 class CPDBSelector(NonAlternativePDBSelector):
12784 """Proxy of C++ IMP::atom::CPDBSelector class."""
12786 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12788 def __init__(self, *args):
12790 __init__(IMP::atom::CPDBSelector self, std::string name) -> CPDBSelector
12791 __init__(IMP::atom::CPDBSelector self) -> CPDBSelector
12793 this = _IMP_atom.new_CPDBSelector(*args)
12795 self.this.append(this)
12796 except __builtin__.Exception:
12800 """__str__(CPDBSelector self) -> std::string"""
12801 return _IMP_atom.CPDBSelector___str__(self)
12804 def __repr__(self):
12805 """__repr__(CPDBSelector self) -> std::string"""
12806 return _IMP_atom.CPDBSelector___repr__(self)
12811 return _object_cast_to_CPDBSelector(o)
12813 CPDBSelector_swigregister = _IMP_atom.CPDBSelector_swigregister
12814 CPDBSelector_swigregister(CPDBSelector)
12816 class NPDBSelector(NonAlternativePDBSelector):
12817 """Proxy of C++ IMP::atom::NPDBSelector class."""
12819 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12821 def __init__(self, *args):
12823 __init__(IMP::atom::NPDBSelector self, std::string name) -> NPDBSelector
12824 __init__(IMP::atom::NPDBSelector self) -> NPDBSelector
12826 this = _IMP_atom.new_NPDBSelector(*args)
12828 self.this.append(this)
12829 except __builtin__.Exception:
12833 """__str__(NPDBSelector self) -> std::string"""
12834 return _IMP_atom.NPDBSelector___str__(self)
12837 def __repr__(self):
12838 """__repr__(NPDBSelector self) -> std::string"""
12839 return _IMP_atom.NPDBSelector___repr__(self)
12844 return _object_cast_to_NPDBSelector(o)
12846 NPDBSelector_swigregister = _IMP_atom.NPDBSelector_swigregister
12847 NPDBSelector_swigregister(NPDBSelector)
12849 class AllPDBSelector(PDBSelector):
12850 """Proxy of C++ IMP::atom::AllPDBSelector class."""
12852 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12854 def __init__(self, *args):
12856 __init__(IMP::atom::AllPDBSelector self, std::string name) -> AllPDBSelector
12857 __init__(IMP::atom::AllPDBSelector self) -> AllPDBSelector
12859 this = _IMP_atom.new_AllPDBSelector(*args)
12861 self.this.append(this)
12862 except __builtin__.Exception:
12865 def get_version_info(self):
12866 """get_version_info(AllPDBSelector self) -> VersionInfo"""
12867 return _IMP_atom.AllPDBSelector_get_version_info(self)
12871 """__str__(AllPDBSelector self) -> std::string"""
12872 return _IMP_atom.AllPDBSelector___str__(self)
12875 def __repr__(self):
12876 """__repr__(AllPDBSelector self) -> std::string"""
12877 return _IMP_atom.AllPDBSelector___repr__(self)
12882 return _object_cast_to_AllPDBSelector(o)
12884 AllPDBSelector_swigregister = _IMP_atom.AllPDBSelector_swigregister
12885 AllPDBSelector_swigregister(AllPDBSelector)
12887 class ChainPDBSelector(NonAlternativePDBSelector):
12888 """Proxy of C++ IMP::atom::ChainPDBSelector class."""
12890 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12892 def __init__(self, *args):
12894 __init__(IMP::atom::ChainPDBSelector self, std::string const & chains, std::string name) -> ChainPDBSelector
12895 __init__(IMP::atom::ChainPDBSelector self, std::string const & chains) -> ChainPDBSelector
12897 this = _IMP_atom.new_ChainPDBSelector(*args)
12899 self.this.append(this)
12900 except __builtin__.Exception:
12904 """__str__(ChainPDBSelector self) -> std::string"""
12905 return _IMP_atom.ChainPDBSelector___str__(self)
12908 def __repr__(self):
12909 """__repr__(ChainPDBSelector self) -> std::string"""
12910 return _IMP_atom.ChainPDBSelector___repr__(self)
12915 return _object_cast_to_ChainPDBSelector(o)
12917 ChainPDBSelector_swigregister = _IMP_atom.ChainPDBSelector_swigregister
12918 ChainPDBSelector_swigregister(ChainPDBSelector)
12920 class WaterPDBSelector(NonAlternativePDBSelector):
12921 """Proxy of C++ IMP::atom::WaterPDBSelector class."""
12923 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12925 def __init__(self, *args):
12927 __init__(IMP::atom::WaterPDBSelector self, std::string name) -> WaterPDBSelector
12928 __init__(IMP::atom::WaterPDBSelector self) -> WaterPDBSelector
12930 this = _IMP_atom.new_WaterPDBSelector(*args)
12932 self.this.append(this)
12933 except __builtin__.Exception:
12937 """__str__(WaterPDBSelector self) -> std::string"""
12938 return _IMP_atom.WaterPDBSelector___str__(self)
12941 def __repr__(self):
12942 """__repr__(WaterPDBSelector self) -> std::string"""
12943 return _IMP_atom.WaterPDBSelector___repr__(self)
12948 return _object_cast_to_WaterPDBSelector(o)
12950 WaterPDBSelector_swigregister = _IMP_atom.WaterPDBSelector_swigregister
12951 WaterPDBSelector_swigregister(WaterPDBSelector)
12953 class HydrogenPDBSelector(NonAlternativePDBSelector):
12954 """Proxy of C++ IMP::atom::HydrogenPDBSelector class."""
12956 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12958 def __init__(self, *args):
12960 __init__(IMP::atom::HydrogenPDBSelector self, std::string name) -> HydrogenPDBSelector
12961 __init__(IMP::atom::HydrogenPDBSelector self) -> HydrogenPDBSelector
12963 this = _IMP_atom.new_HydrogenPDBSelector(*args)
12965 self.this.append(this)
12966 except __builtin__.Exception:
12970 """__str__(HydrogenPDBSelector self) -> std::string"""
12971 return _IMP_atom.HydrogenPDBSelector___str__(self)
12974 def __repr__(self):
12975 """__repr__(HydrogenPDBSelector self) -> std::string"""
12976 return _IMP_atom.HydrogenPDBSelector___repr__(self)
12981 return _object_cast_to_HydrogenPDBSelector(o)
12983 HydrogenPDBSelector_swigregister = _IMP_atom.HydrogenPDBSelector_swigregister
12984 HydrogenPDBSelector_swigregister(HydrogenPDBSelector)
12986 class NonWaterNonHydrogenPDBSelector(NonAlternativePDBSelector):
12987 """Proxy of C++ IMP::atom::NonWaterNonHydrogenPDBSelector class."""
12989 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12991 def __init__(self, *args):
12993 __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self, std::string name) -> NonWaterNonHydrogenPDBSelector
12994 __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self) -> NonWaterNonHydrogenPDBSelector
12996 this = _IMP_atom.new_NonWaterNonHydrogenPDBSelector(*args)
12998 self.this.append(this)
12999 except __builtin__.Exception:
13003 """__str__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
13004 return _IMP_atom.NonWaterNonHydrogenPDBSelector___str__(self)
13007 def __repr__(self):
13008 """__repr__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
13009 return _IMP_atom.NonWaterNonHydrogenPDBSelector___repr__(self)
13014 return _object_cast_to_NonWaterNonHydrogenPDBSelector(o)
13016 NonWaterNonHydrogenPDBSelector_swigregister = _IMP_atom.NonWaterNonHydrogenPDBSelector_swigregister
13017 NonWaterNonHydrogenPDBSelector_swigregister(NonWaterNonHydrogenPDBSelector)
13019 class NonHydrogenPDBSelector(NonAlternativePDBSelector):
13020 """Proxy of C++ IMP::atom::NonHydrogenPDBSelector class."""
13022 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13024 def __init__(self, *args):
13026 __init__(IMP::atom::NonHydrogenPDBSelector self, std::string name) -> NonHydrogenPDBSelector
13027 __init__(IMP::atom::NonHydrogenPDBSelector self) -> NonHydrogenPDBSelector
13029 this = _IMP_atom.new_NonHydrogenPDBSelector(*args)
13031 self.this.append(this)
13032 except __builtin__.Exception:
13036 """__str__(NonHydrogenPDBSelector self) -> std::string"""
13037 return _IMP_atom.NonHydrogenPDBSelector___str__(self)
13040 def __repr__(self):
13041 """__repr__(NonHydrogenPDBSelector self) -> std::string"""
13042 return _IMP_atom.NonHydrogenPDBSelector___repr__(self)
13047 return _object_cast_to_NonHydrogenPDBSelector(o)
13049 NonHydrogenPDBSelector_swigregister = _IMP_atom.NonHydrogenPDBSelector_swigregister
13050 NonHydrogenPDBSelector_swigregister(NonHydrogenPDBSelector)
13052 class NonWaterPDBSelector(NonAlternativePDBSelector):
13053 """Proxy of C++ IMP::atom::NonWaterPDBSelector class."""
13055 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13057 def __init__(self, *args):
13059 __init__(IMP::atom::NonWaterPDBSelector self, std::string name) -> NonWaterPDBSelector
13060 __init__(IMP::atom::NonWaterPDBSelector self) -> NonWaterPDBSelector
13062 this = _IMP_atom.new_NonWaterPDBSelector(*args)
13064 self.this.append(this)
13065 except __builtin__.Exception:
13069 """__str__(NonWaterPDBSelector self) -> std::string"""
13070 return _IMP_atom.NonWaterPDBSelector___str__(self)
13073 def __repr__(self):
13074 """__repr__(NonWaterPDBSelector self) -> std::string"""
13075 return _IMP_atom.NonWaterPDBSelector___repr__(self)
13080 return _object_cast_to_NonWaterPDBSelector(o)
13082 NonWaterPDBSelector_swigregister = _IMP_atom.NonWaterPDBSelector_swigregister
13083 NonWaterPDBSelector_swigregister(NonWaterPDBSelector)
13085 class BackbonePDBSelector(NonWaterNonHydrogenPDBSelector):
13086 """Proxy of C++ IMP::atom::BackbonePDBSelector class."""
13088 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13090 def __init__(self, *args):
13092 __init__(IMP::atom::BackbonePDBSelector self, std::string name) -> BackbonePDBSelector
13093 __init__(IMP::atom::BackbonePDBSelector self) -> BackbonePDBSelector
13095 this = _IMP_atom.new_BackbonePDBSelector(*args)
13097 self.this.append(this)
13098 except __builtin__.Exception:
13102 """__str__(BackbonePDBSelector self) -> std::string"""
13103 return _IMP_atom.BackbonePDBSelector___str__(self)
13106 def __repr__(self):
13107 """__repr__(BackbonePDBSelector self) -> std::string"""
13108 return _IMP_atom.BackbonePDBSelector___repr__(self)
13113 return _object_cast_to_BackbonePDBSelector(o)
13115 BackbonePDBSelector_swigregister = _IMP_atom.BackbonePDBSelector_swigregister
13116 BackbonePDBSelector_swigregister(BackbonePDBSelector)
13118 class PPDBSelector(NonAlternativePDBSelector):
13119 """Proxy of C++ IMP::atom::PPDBSelector class."""
13121 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13123 def __init__(self, *args):
13125 __init__(IMP::atom::PPDBSelector self, std::string name) -> PPDBSelector
13126 __init__(IMP::atom::PPDBSelector self) -> PPDBSelector
13128 this = _IMP_atom.new_PPDBSelector(*args)
13130 self.this.append(this)
13131 except __builtin__.Exception:
13135 """__str__(PPDBSelector self) -> std::string"""
13136 return _IMP_atom.PPDBSelector___str__(self)
13139 def __repr__(self):
13140 """__repr__(PPDBSelector self) -> std::string"""
13141 return _IMP_atom.PPDBSelector___repr__(self)
13146 return _object_cast_to_PPDBSelector(o)
13148 PPDBSelector_swigregister = _IMP_atom.PPDBSelector_swigregister
13149 PPDBSelector_swigregister(PPDBSelector)
13151 class AndPDBSelector(PDBSelector):
13152 """Proxy of C++ IMP::atom::AndPDBSelector class."""
13154 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13156 def get_version_info(self):
13157 """get_version_info(AndPDBSelector self) -> VersionInfo"""
13158 return _IMP_atom.AndPDBSelector_get_version_info(self)
13161 def __init__(self, a, b):
13162 """__init__(IMP::atom::AndPDBSelector self, PDBSelector a, PDBSelector b) -> AndPDBSelector"""
13163 this = _IMP_atom.new_AndPDBSelector(a, b)
13165 self.this.append(this)
13166 except __builtin__.Exception:
13170 """__str__(AndPDBSelector self) -> std::string"""
13171 return _IMP_atom.AndPDBSelector___str__(self)
13174 def __repr__(self):
13175 """__repr__(AndPDBSelector self) -> std::string"""
13176 return _IMP_atom.AndPDBSelector___repr__(self)
13181 return _object_cast_to_AndPDBSelector(o)
13183 AndPDBSelector_swigregister = _IMP_atom.AndPDBSelector_swigregister
13184 AndPDBSelector_swigregister(AndPDBSelector)
13186 class OrPDBSelector(PDBSelector):
13187 """Proxy of C++ IMP::atom::OrPDBSelector class."""
13189 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13191 def get_version_info(self):
13192 """get_version_info(OrPDBSelector self) -> VersionInfo"""
13193 return _IMP_atom.OrPDBSelector_get_version_info(self)
13196 def __init__(self, a, b):
13197 """__init__(IMP::atom::OrPDBSelector self, PDBSelector a, PDBSelector b) -> OrPDBSelector"""
13198 this = _IMP_atom.new_OrPDBSelector(a, b)
13200 self.this.append(this)
13201 except __builtin__.Exception:
13205 """__str__(OrPDBSelector self) -> std::string"""
13206 return _IMP_atom.OrPDBSelector___str__(self)
13209 def __repr__(self):
13210 """__repr__(OrPDBSelector self) -> std::string"""
13211 return _IMP_atom.OrPDBSelector___repr__(self)
13216 return _object_cast_to_OrPDBSelector(o)
13218 OrPDBSelector_swigregister = _IMP_atom.OrPDBSelector_swigregister
13219 OrPDBSelector_swigregister(OrPDBSelector)
13221 class XorPDBSelector(PDBSelector):
13222 """Proxy of C++ IMP::atom::XorPDBSelector class."""
13224 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13226 def get_version_info(self):
13227 """get_version_info(XorPDBSelector self) -> VersionInfo"""
13228 return _IMP_atom.XorPDBSelector_get_version_info(self)
13231 def __init__(self, a, b):
13232 """__init__(IMP::atom::XorPDBSelector self, PDBSelector a, PDBSelector b) -> XorPDBSelector"""
13233 this = _IMP_atom.new_XorPDBSelector(a, b)
13235 self.this.append(this)
13236 except __builtin__.Exception:
13240 """__str__(XorPDBSelector self) -> std::string"""
13241 return _IMP_atom.XorPDBSelector___str__(self)
13244 def __repr__(self):
13245 """__repr__(XorPDBSelector self) -> std::string"""
13246 return _IMP_atom.XorPDBSelector___repr__(self)
13251 return _object_cast_to_XorPDBSelector(o)
13253 XorPDBSelector_swigregister = _IMP_atom.XorPDBSelector_swigregister
13254 XorPDBSelector_swigregister(XorPDBSelector)
13256 class NotPDBSelector(PDBSelector):
13257 """Proxy of C++ IMP::atom::NotPDBSelector class."""
13259 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13261 def get_version_info(self):
13262 """get_version_info(NotPDBSelector self) -> VersionInfo"""
13263 return _IMP_atom.NotPDBSelector_get_version_info(self)
13266 def __init__(self, a):
13267 """__init__(IMP::atom::NotPDBSelector self, PDBSelector a) -> NotPDBSelector"""
13268 this = _IMP_atom.new_NotPDBSelector(a)
13270 self.this.append(this)
13271 except __builtin__.Exception:
13275 """__str__(NotPDBSelector self) -> std::string"""
13276 return _IMP_atom.NotPDBSelector___str__(self)
13279 def __repr__(self):
13280 """__repr__(NotPDBSelector self) -> std::string"""
13281 return _IMP_atom.NotPDBSelector___repr__(self)
13286 return _object_cast_to_NotPDBSelector(o)
13288 NotPDBSelector_swigregister = _IMP_atom.NotPDBSelector_swigregister
13289 NotPDBSelector_swigregister(NotPDBSelector)
13292 def get_default_pdb_selector():
13293 """get_default_pdb_selector() -> PDBSelector"""
13294 return _IMP_atom.get_default_pdb_selector()
13298 read_pdb(TextInput input, Model model, PDBSelector selector, bool select_first_model=True, bool no_radii=False) -> Hierarchy
13299 read_pdb(TextInput input, Model model, PDBSelector selector, bool select_first_model=True) -> Hierarchy
13300 read_pdb(TextInput input, Model model, PDBSelector selector) -> Hierarchy
13301 read_pdb(TextInput input, Model model) -> Hierarchy
13302 read_pdb(TextInput input, int model, Hierarchy h)
13304 return _IMP_atom.read_pdb(*args)
13308 read_multimodel_pdb(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> IMP::atom::Hierarchies
13309 read_multimodel_pdb(TextInput input, Model model, PDBSelector selector) -> IMP::atom::Hierarchies
13310 read_multimodel_pdb(TextInput input, Model model) -> IMP::atom::Hierarchies
13312 return _IMP_atom.read_multimodel_pdb(*args)
13316 write_pdb(Selection mhd, TextOutput out, unsigned int model=1)
13317 write_pdb(Selection mhd, TextOutput out)
13319 return _IMP_atom.write_pdb(mhd, out, model)
13323 write_pdb_of_c_alphas(Selection mhd, TextOutput out, unsigned int model=1)
13324 write_pdb_of_c_alphas(Selection mhd, TextOutput out)
13326 return _IMP_atom.write_pdb_of_c_alphas(mhd, out, model)
13329 """write_multimodel_pdb(IMP::atom::Hierarchies const & mhd, TextOutput out)"""
13330 return _IMP_atom.write_multimodel_pdb(mhd, out)
13332 def get_pdb_string(*args):
13334 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1, char res_icode, double occupancy=1.00, double tempFactor=0.00, IMP::atom::Element e) -> std::string
13335 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1, char res_icode, double occupancy=1.00, double tempFactor=0.00) -> std::string
13336 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1, char res_icode, double occupancy=1.00) -> std::string
13337 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1, char res_icode) -> std::string
13338 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1) -> std::string
13339 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain) -> std::string
13340 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt) -> std::string
13341 get_pdb_string(Vector3D v, int index=-1, AtomType at) -> std::string
13342 get_pdb_string(Vector3D v, int index=-1) -> std::string
13343 get_pdb_string(Vector3D v) -> std::string
13345 return _IMP_atom.get_pdb_string(*args)
13347 def get_pdb_conect_record_string(arg1, arg2):
13348 """get_pdb_conect_record_string(int arg1, int arg2) -> std::string"""
13349 return _IMP_atom.get_pdb_conect_record_string(arg1, arg2)
13351 """Proxy of C++ IMP::atom::WritePDBOptimizerState class."""
13353 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13355 def __init__(self, *args):
13357 __init__(IMP::atom::WritePDBOptimizerState self, Model m, _ParticleIndexesAdaptor pis, std::string filename) -> WritePDBOptimizerState
13358 __init__(IMP::atom::WritePDBOptimizerState self, IMP::atom::Hierarchies const mh, std::string filename) -> WritePDBOptimizerState
13360 this = _IMP_atom.new_WritePDBOptimizerState(*args)
13362 self.this.append(this)
13363 except __builtin__.Exception:
13366 def get_version_info(self):
13367 """get_version_info(WritePDBOptimizerState self) -> VersionInfo"""
13368 return _IMP_atom.WritePDBOptimizerState_get_version_info(self)
13372 """__str__(WritePDBOptimizerState self) -> std::string"""
13373 return _IMP_atom.WritePDBOptimizerState___str__(self)
13376 def __repr__(self):
13377 """__repr__(WritePDBOptimizerState self) -> std::string"""
13378 return _IMP_atom.WritePDBOptimizerState___repr__(self)
13383 return _object_cast_to_WritePDBOptimizerState(o)
13385 WritePDBOptimizerState_swigregister = _IMP_atom.WritePDBOptimizerState_swigregister
13386 WritePDBOptimizerState_swigregister(WritePDBOptimizerState)
13391 read_multimodel_mmcif(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> IMP::atom::Hierarchies
13392 read_multimodel_mmcif(TextInput input, Model model, PDBSelector selector) -> IMP::atom::Hierarchies
13393 read_multimodel_mmcif(TextInput input, Model model) -> IMP::atom::Hierarchies
13395 return _IMP_atom.read_multimodel_mmcif(*args)
13399 read_mmcif(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> Hierarchy
13400 read_mmcif(TextInput input, Model model, PDBSelector selector) -> Hierarchy
13401 read_mmcif(TextInput input, Model model) -> Hierarchy
13403 return _IMP_atom.read_mmcif(*args)
13406 """get_kt(double T) -> double"""
13407 return _IMP_atom.get_kt(T)
13409 """Proxy of C++ IMP::atom::CAAngleRestraint class."""
13411 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13413 def __init__(self, m, p1, p2, p3, phi0, score):
13414 """__init__(IMP::atom::CAAngleRestraint self, Model m, _ParticleIndexAdaptor p1, _ParticleIndexAdaptor p2, _ParticleIndexAdaptor p3, IMP::Floats phi0, IMP::Floats score) -> CAAngleRestraint"""
13415 this = _IMP_atom.new_CAAngleRestraint(m, p1, p2, p3, phi0, score)
13417 self.this.append(this)
13418 except __builtin__.Exception:
13421 def do_get_inputs(self):
13422 """do_get_inputs(CAAngleRestraint self) -> IMP::ModelObjectsTemp"""
13423 return _IMP_atom.CAAngleRestraint_do_get_inputs(self)
13426 def get_version_info(self):
13427 """get_version_info(CAAngleRestraint self) -> VersionInfo"""
13428 return _IMP_atom.CAAngleRestraint_get_version_info(self)
13432 """__str__(CAAngleRestraint self) -> std::string"""
13433 return _IMP_atom.CAAngleRestraint___str__(self)
13436 def __repr__(self):
13437 """__repr__(CAAngleRestraint self) -> std::string"""
13438 return _IMP_atom.CAAngleRestraint___repr__(self)
13443 return _object_cast_to_CAAngleRestraint(o)
13445 CAAngleRestraint_swigregister = _IMP_atom.CAAngleRestraint_swigregister
13446 CAAngleRestraint_swigregister(CAAngleRestraint)
13449 """Proxy of C++ IMP::atom::CADihedralRestraint class."""
13451 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13453 def __init__(self, m, p1, p2, p3, p4, p5, phi0, phi1, score):
13454 """__init__(IMP::atom::CADihedralRestraint self, Model m, _ParticleIndexAdaptor p1, _ParticleIndexAdaptor p2, _ParticleIndexAdaptor p3, _ParticleIndexAdaptor p4, _ParticleIndexAdaptor p5, IMP::Floats phi0, IMP::Floats phi1, IMP::Floats score) -> CADihedralRestraint"""
13455 this = _IMP_atom.new_CADihedralRestraint(m, p1, p2, p3, p4, p5, phi0, phi1, score)
13457 self.this.append(this)
13458 except __builtin__.Exception:
13461 def do_get_inputs(self):
13462 """do_get_inputs(CADihedralRestraint self) -> IMP::ModelObjectsTemp"""
13463 return _IMP_atom.CADihedralRestraint_do_get_inputs(self)
13466 def get_version_info(self):
13467 """get_version_info(CADihedralRestraint self) -> VersionInfo"""
13468 return _IMP_atom.CADihedralRestraint_get_version_info(self)
13472 """__str__(CADihedralRestraint self) -> std::string"""
13473 return _IMP_atom.CADihedralRestraint___str__(self)
13476 def __repr__(self):
13477 """__repr__(CADihedralRestraint self) -> std::string"""
13478 return _IMP_atom.CADihedralRestraint___repr__(self)
13483 return _object_cast_to_CADihedralRestraint(o)
13485 CADihedralRestraint_swigregister = _IMP_atom.CADihedralRestraint_swigregister
13486 CADihedralRestraint_swigregister(CADihedralRestraint)
13489 """Proxy of C++ IMP::atom::StructureSource class."""
13491 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13493 def get_source_id(self):
13494 """get_source_id(StructureSource self) -> std::string"""
13495 return _IMP_atom.StructureSource_get_source_id(self)
13498 def get_source_chain_id(self):
13499 """get_source_chain_id(StructureSource self) -> std::string"""
13500 return _IMP_atom.StructureSource_get_source_chain_id(self)
13503 def set_source_id(self, source_id):
13504 """set_source_id(StructureSource self, std::string source_id)"""
13505 return _IMP_atom.StructureSource_set_source_id(self, source_id)
13508 def set_source_chain_id(self, source_chain_id):
13509 """set_source_chain_id(StructureSource self, std::string source_chain_id)"""
13510 return _IMP_atom.StructureSource_set_source_chain_id(self, source_chain_id)
13513 def __init__(self, *args):
13515 __init__(IMP::atom::StructureSource self) -> StructureSource
13516 __init__(IMP::atom::StructureSource self, Model m, ParticleIndex id) -> StructureSource
13517 __init__(IMP::atom::StructureSource self, _ParticleAdaptor d) -> StructureSource
13519 this = _IMP_atom.new_StructureSource(*args)
13521 self.this.append(this)
13522 except __builtin__.Exception:
13525 def get_is_setup(*args):
13527 get_is_setup(Model m, ParticleIndex pi) -> bool
13528 get_is_setup(_ParticleAdaptor p) -> bool
13530 return _IMP_atom.StructureSource_get_is_setup(*args)
13532 get_is_setup = staticmethod(get_is_setup)
13534 def show(self, *args):
13536 show(StructureSource self, _ostream out)
13537 show(StructureSource self)
13539 return _IMP_atom.StructureSource_show(self, *args)
13542 def setup_particle(*args):
13544 setup_particle(Model m, ParticleIndex pi, std::string source_id, std::string source_chain_id) -> StructureSource
13545 setup_particle(_ParticleAdaptor decorator, std::string source_id, std::string source_chain_id) -> StructureSource
13547 return _IMP_atom.StructureSource_setup_particle(*args)
13549 setup_particle = staticmethod(setup_particle)
13551 def add_attribute(self, *args):
13553 add_attribute(StructureSource self, FloatKey k, IMP::Float v, bool opt)
13554 add_attribute(StructureSource self, FloatKey a0, IMP::Float a1)
13555 add_attribute(StructureSource self, IntKey a0, IMP::Int a1)
13556 add_attribute(StructureSource self, StringKey a0, IMP::String a1)
13557 add_attribute(StructureSource self, ParticleIndexKey a0, Particle a1)
13558 add_attribute(StructureSource self, ObjectKey a0, Object a1)
13560 return _IMP_atom.StructureSource_add_attribute(self, *args)
13563 def get_value(self, *args):
13565 get_value(StructureSource self, FloatKey a0) -> IMP::Float
13566 get_value(StructureSource self, IntKey a0) -> IMP::Int
13567 get_value(StructureSource self, StringKey a0) -> IMP::String
13568 get_value(StructureSource self, ParticleIndexKey a0) -> Particle
13569 get_value(StructureSource self, ObjectKey a0) -> Object
13571 return _IMP_atom.StructureSource_get_value(self, *args)
13574 def set_value(self, *args):
13576 set_value(StructureSource self, FloatKey a0, IMP::Float a1)
13577 set_value(StructureSource self, IntKey a0, IMP::Int a1)
13578 set_value(StructureSource self, StringKey a0, IMP::String a1)
13579 set_value(StructureSource self, ParticleIndexKey a0, Particle a1)
13580 set_value(StructureSource self, ObjectKey a0, Object a1)
13582 return _IMP_atom.StructureSource_set_value(self, *args)
13585 def remove_attribute(self, *args):
13587 remove_attribute(StructureSource self, FloatKey a0)
13588 remove_attribute(StructureSource self, IntKey a0)
13589 remove_attribute(StructureSource self, StringKey a0)
13590 remove_attribute(StructureSource self, ParticleIndexKey a0)
13591 remove_attribute(StructureSource self, ObjectKey a0)
13593 return _IMP_atom.StructureSource_remove_attribute(self, *args)
13596 def has_attribute(self, *args):
13598 has_attribute(StructureSource self, FloatKey a0) -> bool
13599 has_attribute(StructureSource self, IntKey a0) -> bool
13600 has_attribute(StructureSource self, StringKey a0) -> bool
13601 has_attribute(StructureSource self, ParticleIndexKey a0) -> bool
13602 has_attribute(StructureSource self, ObjectKey a0) -> bool
13604 return _IMP_atom.StructureSource_has_attribute(self, *args)
13607 def get_derivative(self, a0):
13608 """get_derivative(StructureSource self, FloatKey a0) -> double"""
13609 return _IMP_atom.StructureSource_get_derivative(self, a0)
13612 def get_name(self):
13613 """get_name(StructureSource self) -> std::string"""
13614 return _IMP_atom.StructureSource_get_name(self)
13617 def clear_caches(self):
13618 """clear_caches(StructureSource self)"""
13619 return _IMP_atom.StructureSource_clear_caches(self)
13622 def set_name(self, a0):
13623 """set_name(StructureSource self, std::string a0)"""
13624 return _IMP_atom.StructureSource_set_name(self, a0)
13628 """set_check_level(StructureSource self, IMP::CheckLevel a0)"""
13629 return _IMP_atom.StructureSource_set_check_level(self, a0)
13632 def add_to_derivative(self, a0, a1, a2):
13633 """add_to_derivative(StructureSource self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
13634 return _IMP_atom.StructureSource_add_to_derivative(self, a0, a1, a2)
13637 def set_is_optimized(self, a0, a1):
13638 """set_is_optimized(StructureSource self, FloatKey a0, bool a1)"""
13639 return _IMP_atom.StructureSource_set_is_optimized(self, a0, a1)
13642 def get_is_optimized(self, a0):
13643 """get_is_optimized(StructureSource self, FloatKey a0) -> bool"""
13644 return _IMP_atom.StructureSource_get_is_optimized(self, a0)
13648 """get_check_level(StructureSource self) -> IMP::CheckLevel"""
13649 return _IMP_atom.StructureSource_get_check_level(self)
13652 def __eq__(self, *args):
13654 __eq__(StructureSource self, StructureSource o) -> bool
13655 __eq__(StructureSource self, Particle d) -> bool
13657 return _IMP_atom.StructureSource___eq__(self, *args)
13660 def __ne__(self, *args):
13662 __ne__(StructureSource self, StructureSource o) -> bool
13663 __ne__(StructureSource self, Particle d) -> bool
13665 return _IMP_atom.StructureSource___ne__(self, *args)
13668 def __le__(self, *args):
13670 __le__(StructureSource self, StructureSource o) -> bool
13671 __le__(StructureSource self, Particle d) -> bool
13673 return _IMP_atom.StructureSource___le__(self, *args)
13676 def __lt__(self, *args):
13678 __lt__(StructureSource self, StructureSource o) -> bool
13679 __lt__(StructureSource self, Particle d) -> bool
13681 return _IMP_atom.StructureSource___lt__(self, *args)
13684 def __ge__(self, *args):
13686 __ge__(StructureSource self, StructureSource o) -> bool
13687 __ge__(StructureSource self, Particle d) -> bool
13689 return _IMP_atom.StructureSource___ge__(self, *args)
13692 def __gt__(self, *args):
13694 __gt__(StructureSource self, StructureSource o) -> bool
13695 __gt__(StructureSource self, Particle d) -> bool
13697 return _IMP_atom.StructureSource___gt__(self, *args)
13700 def __hash__(self):
13701 """__hash__(StructureSource self) -> std::size_t"""
13702 return _IMP_atom.StructureSource___hash__(self)
13706 """__str__(StructureSource self) -> std::string"""
13707 return _IMP_atom.StructureSource___str__(self)
13710 def __repr__(self):
13711 """__repr__(StructureSource self) -> std::string"""
13712 return _IMP_atom.StructureSource___repr__(self)
13714 __swig_destroy__ = _IMP_atom.delete_StructureSource
13715 __del__ =
lambda self:
None
13716 StructureSource_swigregister = _IMP_atom.StructureSource_swigregister
13717 StructureSource_swigregister(StructureSource)
13719 def StructureSource_get_is_setup(*args):
13721 get_is_setup(Model m, ParticleIndex pi) -> bool
13722 StructureSource_get_is_setup(_ParticleAdaptor p) -> bool
13724 return _IMP_atom.StructureSource_get_is_setup(*args)
13726 def StructureSource_setup_particle(*args):
13728 setup_particle(Model m, ParticleIndex pi, std::string source_id, std::string source_chain_id) -> StructureSource
13729 StructureSource_setup_particle(_ParticleAdaptor decorator, std::string source_id, std::string source_chain_id) -> StructureSource
13731 return _IMP_atom.StructureSource_setup_particle(*args)
13734 def __lshift__(*args):
13736 __lshift__(_ostream out, Bonded n) -> _ostream
13737 __lshift__(_ostream out, Bond n) -> _ostream
13738 __lshift__(_ostream out, Hierarchy n) -> _ostream
13739 __lshift__(_ostream out, Angle n) -> _ostream
13740 __lshift__(_ostream out, Dihedral n) -> _ostream
13741 __lshift__(_ostream out, CenterOfMass n) -> _ostream
13742 __lshift__(_ostream out, Diffusion n) -> _ostream
13743 __lshift__(_ostream out, RigidBodyDiffusion n) -> _ostream
13744 __lshift__(_ostream out, TAMDParticle n) -> _ostream
13745 __lshift__(_ostream out, Chain n) -> _ostream
13746 __lshift__(_ostream out, Charged n) -> _ostream
13747 __lshift__(_ostream out, Domain n) -> _ostream
13748 __lshift__(_ostream out, LennardJones n) -> _ostream
13749 __lshift__(_ostream out, Fragment n) -> _ostream
13750 __lshift__(_ostream out, SecondaryStructureResidue n) -> _ostream
13751 __lshift__(_ostream out, Atom n) -> _ostream
13752 __lshift__(_ostream out, Residue n) -> _ostream
13753 __lshift__(_ostream out, Representation n) -> _ostream
13754 __lshift__(_ostream out, State n) -> _ostream
13755 __lshift__(_ostream out, Molecule n) -> _ostream
13756 __lshift__(_ostream out, Copy n) -> _ostream
13757 __lshift__(_ostream out, StructureSource n) -> _ostream
13759 return _IMP_atom.__lshift__(*args)
13761 """Proxy of C++ IMP::atom::HelixRestraint class."""
13763 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13765 def __init__(self, rs, ideal=True):
13767 __init__(IMP::atom::HelixRestraint self, IMP::atom::Residues rs, bool ideal=True) -> HelixRestraint
13768 __init__(IMP::atom::HelixRestraint self, IMP::atom::Residues rs) -> HelixRestraint
13770 this = _IMP_atom.new_HelixRestraint(rs, ideal)
13772 self.this.append(this)
13773 except __builtin__.Exception:
13776 def get_number_of_bonds(self):
13777 """get_number_of_bonds(HelixRestraint self) -> int"""
13778 return _IMP_atom.HelixRestraint_get_number_of_bonds(self)
13781 def get_number_of_dihedrals(self):
13782 """get_number_of_dihedrals(HelixRestraint self) -> int"""
13783 return _IMP_atom.HelixRestraint_get_number_of_dihedrals(self)
13786 def do_get_inputs(self):
13787 """do_get_inputs(HelixRestraint self) -> IMP::ModelObjectsTemp"""
13788 return _IMP_atom.HelixRestraint_do_get_inputs(self)
13791 def get_version_info(self):
13792 """get_version_info(HelixRestraint self) -> VersionInfo"""
13793 return _IMP_atom.HelixRestraint_get_version_info(self)
13797 """__str__(HelixRestraint self) -> std::string"""
13798 return _IMP_atom.HelixRestraint___str__(self)
13801 def __repr__(self):
13802 """__repr__(HelixRestraint self) -> std::string"""
13803 return _IMP_atom.HelixRestraint___repr__(self)
13808 return _object_cast_to_HelixRestraint(o)
13810 HelixRestraint_swigregister = _IMP_atom.HelixRestraint_swigregister
13811 HelixRestraint_swigregister(HelixRestraint)
13815 """get_transformation_aligning_first_to_second(Selection s1, Selection s2) -> Transformation3D"""
13816 return _IMP_atom.get_transformation_aligning_first_to_second(s1, s2)
13820 show_molecular_hierarchy(Hierarchy h, _ostream out) -> _ostream
13821 show_molecular_hierarchy(Hierarchy h) -> _ostream
13823 return _IMP_atom.show_molecular_hierarchy(*args)
13824 class CHARMMBond(object):
13825 """Proxy of C++ IMP::atom::CHARMMConnection<(2)> class."""
13827 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13828 __repr__ = _swig_repr
13830 def __init__(self, atoms):
13831 """__init__(IMP::atom::CHARMMConnection<(2)> self, IMP::Strings const & atoms) -> CHARMMBond"""
13832 this = _IMP_atom.new_CHARMMBond(atoms)
13834 self.this.append(this)
13835 except __builtin__.Exception:
13838 def get_endpoint(self, i):
13839 """get_endpoint(CHARMMBond self, unsigned int i) -> CHARMMBondEndpoint"""
13840 return _IMP_atom.CHARMMBond_get_endpoint(self, i)
13843 def get_contains_atom(self, name):
13844 """get_contains_atom(CHARMMBond self, std::string name) -> bool"""
13845 return _IMP_atom.CHARMMBond_get_contains_atom(self, name)
13848 def show(self, *args):
13850 show(CHARMMBond self, _ostream out)
13851 show(CHARMMBond self)
13853 return _IMP_atom.CHARMMBond_show(self, *args)
13855 __swig_destroy__ = _IMP_atom.delete_CHARMMBond
13856 __del__ =
lambda self:
None
13857 CHARMMBond_swigregister = _IMP_atom.CHARMMBond_swigregister
13858 CHARMMBond_swigregister(CHARMMBond)
13860 class CHARMMAngle(object):
13861 """Proxy of C++ IMP::atom::CHARMMConnection<(3)> class."""
13863 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13864 __repr__ = _swig_repr
13866 def __init__(self, atoms):
13867 """__init__(IMP::atom::CHARMMConnection<(3)> self, IMP::Strings const & atoms) -> CHARMMAngle"""
13868 this = _IMP_atom.new_CHARMMAngle(atoms)
13870 self.this.append(this)
13871 except __builtin__.Exception:
13874 def get_endpoint(self, i):
13875 """get_endpoint(CHARMMAngle self, unsigned int i) -> CHARMMBondEndpoint"""
13876 return _IMP_atom.CHARMMAngle_get_endpoint(self, i)
13879 def get_contains_atom(self, name):
13880 """get_contains_atom(CHARMMAngle self, std::string name) -> bool"""
13881 return _IMP_atom.CHARMMAngle_get_contains_atom(self, name)
13884 def show(self, *args):
13886 show(CHARMMAngle self, _ostream out)
13887 show(CHARMMAngle self)
13889 return _IMP_atom.CHARMMAngle_show(self, *args)
13891 __swig_destroy__ = _IMP_atom.delete_CHARMMAngle
13892 __del__ =
lambda self:
None
13893 CHARMMAngle_swigregister = _IMP_atom.CHARMMAngle_swigregister
13894 CHARMMAngle_swigregister(CHARMMAngle)
13897 def _get_native_overlap_cpp(m1, m2, threshold):
13898 """_get_native_overlap_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m2, double threshold) -> double"""
13899 return _IMP_atom._get_native_overlap_cpp(m1, m2, threshold)
13901 def _get_drmsd_cpp(m0, m1):
13902 """_get_drmsd_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m0, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1) -> double"""
13903 return _IMP_atom._get_drmsd_cpp(m0, m1)
13905 def _get_drmsd_Q_cpp(m0, m1, threshold):
13906 """_get_drmsd_Q_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m0, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, double threshold) -> double"""
13907 return _IMP_atom._get_drmsd_Q_cpp(m0, m1, threshold)
13909 def _get_drms_cpp(m1, m2):
13910 """_get_drms_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m2) -> double"""
13911 return _IMP_atom._get_drms_cpp(m1, m2)
13913 def _get_rigid_bodies_drms_cpp(m1, m2, ranges):
13914 """_get_rigid_bodies_drms_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m2, IMP::IntRanges const & ranges) -> double"""
13915 return _IMP_atom._get_rigid_bodies_drms_cpp(m1, m2, ranges)
13918 va= [IMP.algebra.get_vector(x)
for x
in a]
13919 vb= [IMP.algebra.get_vector(x)
for x
in b]
13920 return _get_native_overlap_cpp(va, vb, d)
13923 va= [IMP.algebra.get_vector(x)
for x
in a]
13924 vb= [IMP.algebra.get_vector(x)
for x
in b]
13925 return _get_drmsd_cpp(va, vb)
13928 va= [IMP.algebra.get_vector(x)
for x
in a]
13929 vb= [IMP.algebra.get_vector(x)
for x
in b]
13930 return _get_drms_cpp(va, vb)
13933 va= [IMP.algebra.get_vector(x)
for x
in a]
13934 vb= [IMP.algebra.get_vector(x)
for x
in b]
13935 return _get_drmsd_Q_cpp(va, vb, t)
13938 va= [IMP.algebra.get_vector(x)
for x
in a]
13939 vb= [IMP.algebra.get_vector(x)
for x
in b]
13941 return _get_rigid_bodies_drms_cpp(va, vb, ranges)
13945 def get_module_version():
13946 """get_module_version() -> std::string const"""
13947 return _IMP_atom.get_module_version()
13950 """get_example_path(std::string fname) -> std::string"""
13951 return _IMP_atom.get_example_path(fname)
13954 """get_data_path(std::string fname) -> std::string"""
13955 return _IMP_atom.get_data_path(fname)
13957 from .
import _version_check
13958 _version_check.check_version(get_module_version())
13959 __version__ = get_module_version()
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)
A restraint is a term in an IMP ScoringFunction.
A decorator for a particle with x,y,z coordinates and a radius.