11 from sys
import version_info
12 if version_info >= (2,6,0):
13 def swig_import_helper():
14 from os.path
import dirname
18 fp, pathname, description = imp.find_module(
'_IMP_atom', [dirname(__file__)])
24 _mod = imp.load_module(
'_IMP_atom', fp, pathname, description)
28 _IMP_atom = swig_import_helper()
29 del swig_import_helper
34 _swig_property = property
37 def _swig_setattr_nondynamic(self,class_type,name,value,static=1):
38 if (name ==
"thisown"):
return self.this.own(value)
40 if type(value).__name__ ==
'SwigPyObject':
41 self.__dict__[name] = value
43 method = class_type.__swig_setmethods__.get(name,
None)
44 if method:
return method(self,value)
46 self.__dict__[name] = value
48 raise AttributeError(
"You cannot add attributes to %s" % self)
50 def _swig_setattr(self,class_type,name,value):
51 return _swig_setattr_nondynamic(self,class_type,name,value,0)
53 def _swig_getattr(self,class_type,name):
54 if (name ==
"thisown"):
return self.this.own()
55 method = class_type.__swig_getmethods__.get(name,
None)
56 if method:
return method(self)
57 raise AttributeError(name)
60 try: strthis =
"proxy of " + self.this.__repr__()
62 return "<%s.%s; %s >" % (self.__class__.__module__, self.__class__.__name__, strthis,)
67 except AttributeError:
74 weakref_proxy = weakref.proxy
76 weakref_proxy =
lambda x: x
79 class IMP_ATOM_SwigPyIterator(_object):
80 """Proxy of C++ swig::IMP_ATOM_SwigPyIterator class"""
81 __swig_setmethods__ = {}
82 __setattr__ =
lambda self, name, value: _swig_setattr(self, IMP_ATOM_SwigPyIterator, name, value)
83 __swig_getmethods__ = {}
84 __getattr__ =
lambda self, name: _swig_getattr(self, IMP_ATOM_SwigPyIterator, name)
85 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined - class is abstract")
87 __swig_destroy__ = _IMP_atom.delete_IMP_ATOM_SwigPyIterator
88 __del__ =
lambda self :
None;
90 """value(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
91 return _IMP_atom.IMP_ATOM_SwigPyIterator_value(self)
95 incr(IMP_ATOM_SwigPyIterator self, size_t n=1) -> IMP_ATOM_SwigPyIterator
96 incr(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator
98 return _IMP_atom.IMP_ATOM_SwigPyIterator_incr(self, n)
102 decr(IMP_ATOM_SwigPyIterator self, size_t n=1) -> IMP_ATOM_SwigPyIterator
103 decr(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator
105 return _IMP_atom.IMP_ATOM_SwigPyIterator_decr(self, n)
107 def distance(self, *args):
108 """distance(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> ptrdiff_t"""
109 return _IMP_atom.IMP_ATOM_SwigPyIterator_distance(self, *args)
111 def equal(self, *args):
112 """equal(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
113 return _IMP_atom.IMP_ATOM_SwigPyIterator_equal(self, *args)
116 """copy(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator"""
117 return _IMP_atom.IMP_ATOM_SwigPyIterator_copy(self)
120 """next(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
121 return _IMP_atom.IMP_ATOM_SwigPyIterator_next(self)
124 """__next__(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
125 return _IMP_atom.IMP_ATOM_SwigPyIterator___next__(self)
128 """previous(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
129 return _IMP_atom.IMP_ATOM_SwigPyIterator_previous(self)
131 def advance(self, *args):
132 """advance(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
133 return _IMP_atom.IMP_ATOM_SwigPyIterator_advance(self, *args)
135 def __eq__(self, *args):
136 """__eq__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
137 return _IMP_atom.IMP_ATOM_SwigPyIterator___eq__(self, *args)
139 def __ne__(self, *args):
140 """__ne__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
141 return _IMP_atom.IMP_ATOM_SwigPyIterator___ne__(self, *args)
143 def __iadd__(self, *args):
144 """__iadd__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
145 return _IMP_atom.IMP_ATOM_SwigPyIterator___iadd__(self, *args)
147 def __isub__(self, *args):
148 """__isub__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
149 return _IMP_atom.IMP_ATOM_SwigPyIterator___isub__(self, *args)
151 def __add__(self, *args):
152 """__add__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
153 return _IMP_atom.IMP_ATOM_SwigPyIterator___add__(self, *args)
155 def __sub__(self, *args):
157 __sub__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator
158 __sub__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> ptrdiff_t
160 return _IMP_atom.IMP_ATOM_SwigPyIterator___sub__(self, *args)
162 def __iter__(self):
return self
163 IMP_ATOM_SwigPyIterator_swigregister = _IMP_atom.IMP_ATOM_SwigPyIterator_swigregister
164 IMP_ATOM_SwigPyIterator_swigregister(IMP_ATOM_SwigPyIterator)
171 IMP_DEBUG = _IMP_atom.IMP_DEBUG
172 IMP_RELEASE = _IMP_atom.IMP_RELEASE
173 IMP_SILENT = _IMP_atom.IMP_SILENT
174 IMP_PROGRESS = _IMP_atom.IMP_PROGRESS
175 IMP_TERSE = _IMP_atom.IMP_TERSE
176 IMP_VERBOSE = _IMP_atom.IMP_VERBOSE
177 IMP_MEMORY = _IMP_atom.IMP_MEMORY
178 IMP_NONE = _IMP_atom.IMP_NONE
179 IMP_USAGE = _IMP_atom.IMP_USAGE
180 IMP_INTERNAL = _IMP_atom.IMP_INTERNAL
181 IMP_BASE_HAS_LOG4CXX = _IMP_atom.IMP_BASE_HAS_LOG4CXX
182 IMP_COMPILER_HAS_AUTO = _IMP_atom.IMP_COMPILER_HAS_AUTO
183 IMP_COMPILER_HAS_DEBUG_VECTOR = _IMP_atom.IMP_COMPILER_HAS_DEBUG_VECTOR
184 IMP_BASE_HAS_BOOST_RANDOM = _IMP_atom.IMP_BASE_HAS_BOOST_RANDOM
185 IMP_BASE_HAS_GPERFTOOLS = _IMP_atom.IMP_BASE_HAS_GPERFTOOLS
186 IMP_BASE_HAS_TCMALLOC_HEAPCHECKER = _IMP_atom.IMP_BASE_HAS_TCMALLOC_HEAPCHECKER
187 IMP_BASE_HAS_TCMALLOC_HEAPPROFILER = _IMP_atom.IMP_BASE_HAS_TCMALLOC_HEAPPROFILER
188 IMPBASE_SHOW_WARNINGS = _IMP_atom.IMPBASE_SHOW_WARNINGS
190 class _DirectorObjects(object):
191 """@internal Simple class to keep references to director objects
192 to prevent premature deletion."""
195 def register(self, obj):
196 """Take a reference to a director object; will only work for
197 refcounted C++ classes"""
198 if hasattr(obj,
'get_ref_count'):
199 self._objects.append(obj)
201 """Only drop our reference and allow cleanup by Python if no other
202 Python references exist (we hold 3 references: one in self._objects,
203 one in x, and one in the argument list for getrefcount) *and* no
204 other C++ references exist (the Python object always holds one)"""
205 objs = [x
for x
in self._objects
if sys.getrefcount(x) > 3 \
206 or x.get_ref_count() > 1]
210 def get_object_count(self):
211 """Get number of director objects (useful for testing only)"""
212 return len(self._objects)
213 _director_objects = _DirectorObjects()
215 DEFAULT_CHECK = _IMP_atom.DEFAULT_CHECK
216 NONE = _IMP_atom.NONE
217 USAGE = _IMP_atom.USAGE
218 USAGE_AND_INTERNAL = _IMP_atom.USAGE_AND_INTERNAL
221 """set_check_level(IMP::base::CheckLevel tf)"""
222 return _IMP_atom.set_check_level(*args)
225 """get_check_level() -> IMP::base::CheckLevel"""
226 return _IMP_atom.get_check_level()
227 class _ostream(_object):
228 """Proxy of C++ std::ostream class"""
229 __swig_setmethods__ = {}
230 __setattr__ =
lambda self, name, value: _swig_setattr(self, _ostream, name, value)
231 __swig_getmethods__ = {}
232 __getattr__ =
lambda self, name: _swig_getattr(self, _ostream, name)
233 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined")
234 __repr__ = _swig_repr
235 def write(self, *args):
236 """write(_ostream self, char const * osa_buf)"""
237 return _IMP_atom._ostream_write(self, *args)
239 _ostream_swigregister = _IMP_atom._ostream_swigregister
240 _ostream_swigregister(_ostream)
242 IMP_COMPILER_HAS_OVERRIDE = _IMP_atom.IMP_COMPILER_HAS_OVERRIDE
243 IMP_COMPILER_HAS_FINAL = _IMP_atom.IMP_COMPILER_HAS_FINAL
244 IMP_HAS_NOEXCEPT = _IMP_atom.IMP_HAS_NOEXCEPT
246 IMP_CGAL_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CGAL_HAS_BOOST_FILESYSTEM
247 IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS
248 IMP_CGAL_HAS_BOOST_RANDOM = _IMP_atom.IMP_CGAL_HAS_BOOST_RANDOM
249 IMP_CGAL_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CGAL_HAS_BOOST_SYSTEM
250 IMPCGAL_SHOW_WARNINGS = _IMP_atom.IMPCGAL_SHOW_WARNINGS
252 IMP_ALGEBRA_HAS_IMP_CGAL = _IMP_atom.IMP_ALGEBRA_HAS_IMP_CGAL
253 IMP_ALGEBRA_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_FILESYSTEM
254 IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS
255 IMP_ALGEBRA_HAS_BOOST_RANDOM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_RANDOM
256 IMP_ALGEBRA_HAS_BOOST_SYSTEM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_SYSTEM
257 IMP_ALGEBRA_HAS_CGAL = _IMP_atom.IMP_ALGEBRA_HAS_CGAL
258 IMP_ALGEBRA_HAS_ANN = _IMP_atom.IMP_ALGEBRA_HAS_ANN
259 IMPALGEBRA_SHOW_WARNINGS = _IMP_atom.IMPALGEBRA_SHOW_WARNINGS
261 IMP_KERNEL_HAS_IMP_CGAL = _IMP_atom.IMP_KERNEL_HAS_IMP_CGAL
262 IMP_KERNEL_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_KERNEL_HAS_BOOST_PROGRAMOPTIONS
263 IMP_KERNEL_HAS_BOOST_RANDOM = _IMP_atom.IMP_KERNEL_HAS_BOOST_RANDOM
264 IMP_KERNEL_HAS_BOOST_SYSTEM = _IMP_atom.IMP_KERNEL_HAS_BOOST_SYSTEM
265 IMP_KERNEL_HAS_CGAL = _IMP_atom.IMP_KERNEL_HAS_CGAL
266 IMPKERNEL_SHOW_WARNINGS = _IMP_atom.IMPKERNEL_SHOW_WARNINGS
268 IMP_DISPLAY_HAS_IMP_BASE = _IMP_atom.IMP_DISPLAY_HAS_IMP_BASE
269 IMP_DISPLAY_HAS_IMP_CGAL = _IMP_atom.IMP_DISPLAY_HAS_IMP_CGAL
270 IMP_DISPLAY_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_FILESYSTEM
271 IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS
272 IMP_DISPLAY_HAS_BOOST_RANDOM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_RANDOM
273 IMP_DISPLAY_HAS_BOOST_SYSTEM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_SYSTEM
274 IMP_DISPLAY_HAS_CGAL = _IMP_atom.IMP_DISPLAY_HAS_CGAL
275 IMPDISPLAY_SHOW_WARNINGS = _IMP_atom.IMPDISPLAY_SHOW_WARNINGS
277 IMP_SCORE_FUNCTOR_HAS_IMP_CGAL = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_IMP_CGAL
278 IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM
279 IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS
280 IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM
281 IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM
282 IMP_SCORE_FUNCTOR_HAS_CGAL = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_CGAL
283 IMPSCOREFUNCTOR_SHOW_WARNINGS = _IMP_atom.IMPSCOREFUNCTOR_SHOW_WARNINGS
285 IMP_CORE_HAS_IMP_BASE = _IMP_atom.IMP_CORE_HAS_IMP_BASE
286 IMP_CORE_HAS_IMP_CGAL = _IMP_atom.IMP_CORE_HAS_IMP_CGAL
287 IMP_CORE_HAS_IMP_KERNEL = _IMP_atom.IMP_CORE_HAS_IMP_KERNEL
288 IMP_CORE_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CORE_HAS_BOOST_FILESYSTEM
289 IMP_CORE_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CORE_HAS_BOOST_PROGRAMOPTIONS
290 IMP_CORE_HAS_BOOST_RANDOM = _IMP_atom.IMP_CORE_HAS_BOOST_RANDOM
291 IMP_CORE_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CORE_HAS_BOOST_SYSTEM
292 IMP_CORE_HAS_CGAL = _IMP_atom.IMP_CORE_HAS_CGAL
293 IMPCORE_SHOW_WARNINGS = _IMP_atom.IMPCORE_SHOW_WARNINGS
295 IMP_CONTAINER_HAS_IMP_ALGEBRA = _IMP_atom.IMP_CONTAINER_HAS_IMP_ALGEBRA
296 IMP_CONTAINER_HAS_IMP_BASE = _IMP_atom.IMP_CONTAINER_HAS_IMP_BASE
297 IMP_CONTAINER_HAS_IMP_CGAL = _IMP_atom.IMP_CONTAINER_HAS_IMP_CGAL
298 IMP_CONTAINER_HAS_IMP_DISPLAY = _IMP_atom.IMP_CONTAINER_HAS_IMP_DISPLAY
299 IMP_CONTAINER_HAS_IMP_KERNEL = _IMP_atom.IMP_CONTAINER_HAS_IMP_KERNEL
300 IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR = _IMP_atom.IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR
301 IMP_CONTAINER_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_FILESYSTEM
302 IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS
303 IMP_CONTAINER_HAS_BOOST_RANDOM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_RANDOM
304 IMP_CONTAINER_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_SYSTEM
305 IMP_CONTAINER_HAS_CGAL = _IMP_atom.IMP_CONTAINER_HAS_CGAL
306 IMPCONTAINER_SHOW_WARNINGS = _IMP_atom.IMPCONTAINER_SHOW_WARNINGS
308 IMP_ATOM_HAS_IMP_BASE = _IMP_atom.IMP_ATOM_HAS_IMP_BASE
309 IMP_ATOM_HAS_IMP_CGAL = _IMP_atom.IMP_ATOM_HAS_IMP_CGAL
310 IMP_ATOM_HAS_IMP_KERNEL = _IMP_atom.IMP_ATOM_HAS_IMP_KERNEL
311 IMP_ATOM_HAS_IMP_SCORE_FUNCTOR = _IMP_atom.IMP_ATOM_HAS_IMP_SCORE_FUNCTOR
312 IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS
313 IMP_ATOM_HAS_BOOST_RANDOM = _IMP_atom.IMP_ATOM_HAS_BOOST_RANDOM
314 IMP_ATOM_HAS_BOOST_REGEX = _IMP_atom.IMP_ATOM_HAS_BOOST_REGEX
315 IMP_ATOM_HAS_BOOST_SYSTEM = _IMP_atom.IMP_ATOM_HAS_BOOST_SYSTEM
316 IMP_ATOM_HAS_CGAL = _IMP_atom.IMP_ATOM_HAS_CGAL
317 IMPATOM_SHOW_WARNINGS = _IMP_atom.IMPATOM_SHOW_WARNINGS
318 IMP_ATOM_TYPE_INDEX = _IMP_atom.IMP_ATOM_TYPE_INDEX
319 IMP_RESIDUE_TYPE_INDEX = _IMP_atom.IMP_RESIDUE_TYPE_INDEX
320 IMP_HIERARCHY_TYPE_INDEX = _IMP_atom.IMP_HIERARCHY_TYPE_INDEX
322 """Proxy of C++ IMP::base::internal::BoostDigraph<(IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex)> class"""
323 __swig_setmethods__ = {}
324 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
325 __setattr__ =
lambda self, name, value: _swig_setattr(self, HierarchyTree, name, value)
326 __swig_getmethods__ = {}
327 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
328 __getattr__ =
lambda self, name: _swig_getattr(self, HierarchyTree, name)
329 __repr__ = _swig_repr
331 """__init__(IMP::base::internal::BoostDigraph<(IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex)> self) -> HierarchyTree"""
332 this = _IMP_atom.new_HierarchyTree()
333 try: self.this.append(this)
334 except: self.this = this
336 """get_graph(HierarchyTree self) -> IMP::atom::HierarchyTree const &"""
337 return _IMP_atom.HierarchyTree_get_graph(self)
340 """get_vertices(HierarchyTree self) -> IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptors"""
341 return _IMP_atom.HierarchyTree_get_vertices(self)
343 def get_vertex_name(self, *args):
344 """get_vertex_name(HierarchyTree self, IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor i) -> Hierarchy"""
345 return _IMP_atom.HierarchyTree_get_vertex_name(self, *args)
347 def get_in_neighbors(self, *args):
348 """get_in_neighbors(HierarchyTree self, IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v) -> IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptors"""
349 return _IMP_atom.HierarchyTree_get_in_neighbors(self, *args)
351 def get_out_neighbors(self, *args):
352 """get_out_neighbors(HierarchyTree self, IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v) -> IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptors"""
353 return _IMP_atom.HierarchyTree_get_out_neighbors(self, *args)
357 show_graphviz(HierarchyTree self, _ostream out=std::cout)
358 show_graphviz(HierarchyTree self)
360 return _IMP_atom.HierarchyTree_show_graphviz(self, *args)
362 def get_graphviz_string(self):
363 """get_graphviz_string(HierarchyTree self) -> std::string"""
364 return _IMP_atom.HierarchyTree_get_graphviz_string(self)
366 def add_edge(self, *args):
368 add_edge(HierarchyTree self, IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v0,
369 IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v1)
371 return _IMP_atom.HierarchyTree_add_edge(self, *args)
373 def add_vertex(self, *args):
374 """add_vertex(HierarchyTree self, Hierarchy l) -> IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor"""
375 return _IMP_atom.HierarchyTree_add_vertex(self, *args)
377 def remove_vertex(self, *args):
378 """remove_vertex(HierarchyTree self, IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor l)"""
379 return _IMP_atom.HierarchyTree_remove_vertex(self, *args)
381 __swig_destroy__ = _IMP_atom.delete_HierarchyTree
382 __del__ =
lambda self :
None;
383 HierarchyTree_swigregister = _IMP_atom.HierarchyTree_swigregister
384 HierarchyTree_swigregister(HierarchyTree)
386 _value_types.append(
"HierarchyTree")
388 _object_types.append(
"PDBSelector")
391 def _object_cast_to_PDBSelector(*args):
392 """_object_cast_to_PDBSelector(Object o) -> PDBSelector"""
393 return _IMP_atom._object_cast_to_PDBSelector(*args)
395 return [Angle(x)
for x
in l]
396 _plural_types.append(
"Angles")
398 _value_types.append(
"Angle")
401 return [Atom(x)
for x
in l]
402 _plural_types.append(
"Atoms")
404 _value_types.append(
"Atom")
407 return [Bond(x)
for x
in l]
408 _plural_types.append(
"Bonds")
410 _value_types.append(
"Bond")
413 return [Bonded(x)
for x
in l]
414 _plural_types.append(
"Bondeds")
416 _value_types.append(
"Bonded")
418 def CHARMMAtomList(l=[]):
419 return [CHARMMAtom(x)
for x
in l]
420 _plural_types.append(
"CHARMMAtomList")
422 _value_types.append(
"CHARMMAtom")
425 return [Chain(x)
for x
in l]
426 _plural_types.append(
"Chains")
428 _value_types.append(
"Chain")
431 return [Charged(x)
for x
in l]
432 _plural_types.append(
"Chargeds")
434 _value_types.append(
"Charged")
436 def Diffusions(l=[]):
437 return [Diffusion(x)
for x
in l]
438 _plural_types.append(
"Diffusions")
440 _value_types.append(
"Diffusion")
442 def RigidBodyDiffusions(l=[]):
443 return [RigidBodyDiffusion(x)
for x
in l]
444 _plural_types.append(
"RigidBodyDiffusions")
446 _value_types.append(
"RigidBodyDiffusion")
449 return [Dihedral(x)
for x
in l]
450 _plural_types.append(
"Dihedrals")
452 _value_types.append(
"Dihedral")
455 return [Domain(x)
for x
in l]
456 _plural_types.append(
"Domains")
458 _value_types.append(
"Domain")
461 return [Fragment(x)
for x
in l]
462 _plural_types.append(
"Fragments")
464 _value_types.append(
"Fragment")
466 def Hierarchies(l=[]):
467 return [Hierarchy(x)
for x
in l]
468 _plural_types.append(
"Hierarchies")
470 _value_types.append(
"Hierarchy")
472 def LennardJonesList(l=[]):
473 return [LennardJones(x)
for x
in l]
474 _plural_types.append(
"LennardJonesList")
476 _value_types.append(
"LennardJones")
479 return [Mass(x)
for x
in l]
480 _plural_types.append(
"Masses")
482 _value_types.append(
"Mass")
485 return [Molecule(x)
for x
in l]
486 _plural_types.append(
"Molecules")
488 _value_types.append(
"Molecule")
491 return [Residue(x)
for x
in l]
492 _plural_types.append(
"Residues")
494 _value_types.append(
"Residue")
497 return [Copy(x)
for x
in l]
498 _plural_types.append(
"Copies")
500 _value_types.append(
"Copy")
502 def SecondaryStructureResidues(l=[]):
503 return [SecondaryStructureResidue(x)
for x
in l]
504 _plural_types.append(
"SecondaryStructureResidues")
506 _value_types.append(
"SecondaryStructureResidue")
508 _object_types.append(
"Simulator")
511 def _object_cast_to_Simulator(*args):
512 """_object_cast_to_Simulator(Object o) -> Simulator"""
513 return _IMP_atom._object_cast_to_Simulator(*args)
514 _object_types.append(
"ATOMPDBSelector")
517 def _object_cast_to_ATOMPDBSelector(*args):
518 """_object_cast_to_ATOMPDBSelector(Object o) -> ATOMPDBSelector"""
519 return _IMP_atom._object_cast_to_ATOMPDBSelector(*args)
520 _object_types.append(
"AllMol2Selector")
523 def _object_cast_to_AllMol2Selector(*args):
524 """_object_cast_to_AllMol2Selector(Object o) -> AllMol2Selector"""
525 return _IMP_atom._object_cast_to_AllMol2Selector(*args)
526 _object_types.append(
"AllPDBSelector")
529 def _object_cast_to_AllPDBSelector(*args):
530 """_object_cast_to_AllPDBSelector(Object o) -> AllPDBSelector"""
531 return _IMP_atom._object_cast_to_AllPDBSelector(*args)
532 _object_types.append(
"AndPDBSelector")
535 def _object_cast_to_AndPDBSelector(*args):
536 """_object_cast_to_AndPDBSelector(Object o) -> AndPDBSelector"""
537 return _IMP_atom._object_cast_to_AndPDBSelector(*args)
538 _object_types.append(
"AngleSingletonScore")
541 def _object_cast_to_AngleSingletonScore(*args):
542 """_object_cast_to_AngleSingletonScore(Object o) -> AngleSingletonScore"""
543 return _IMP_atom._object_cast_to_AngleSingletonScore(*args)
544 _object_types.append(
"BondEndpointsRefiner")
547 def _object_cast_to_BondEndpointsRefiner(*args):
548 """_object_cast_to_BondEndpointsRefiner(Object o) -> BondEndpointsRefiner"""
549 return _IMP_atom._object_cast_to_BondEndpointsRefiner(*args)
550 _object_types.append(
"BondPairContainer")
553 def _object_cast_to_BondPairContainer(*args):
554 """_object_cast_to_BondPairContainer(Object o) -> BondPairContainer"""
555 return _IMP_atom._object_cast_to_BondPairContainer(*args)
556 _object_types.append(
"BondSingletonScore")
559 def _object_cast_to_BondSingletonScore(*args):
560 """_object_cast_to_BondSingletonScore(Object o) -> BondSingletonScore"""
561 return _IMP_atom._object_cast_to_BondSingletonScore(*args)
562 _object_types.append(
"BondedPairFilter")
565 def _object_cast_to_BondedPairFilter(*args):
566 """_object_cast_to_BondedPairFilter(Object o) -> BondedPairFilter"""
567 return _IMP_atom._object_cast_to_BondedPairFilter(*args)
568 _object_types.append(
"BrownianDynamics")
571 def _object_cast_to_BrownianDynamics(*args):
572 """_object_cast_to_BrownianDynamics(Object o) -> BrownianDynamics"""
573 return _IMP_atom._object_cast_to_BrownianDynamics(*args)
574 _object_types.append(
"CAlphaPDBSelector")
577 def _object_cast_to_CAlphaPDBSelector(*args):
578 """_object_cast_to_CAlphaPDBSelector(Object o) -> CAlphaPDBSelector"""
579 return _IMP_atom._object_cast_to_CAlphaPDBSelector(*args)
580 _object_types.append(
"CBetaPDBSelector")
583 def _object_cast_to_CBetaPDBSelector(*args):
584 """_object_cast_to_CBetaPDBSelector(Object o) -> CBetaPDBSelector"""
585 return _IMP_atom._object_cast_to_CBetaPDBSelector(*args)
586 _object_types.append(
"BackbonePDBSelector")
589 def _object_cast_to_BackbonePDBSelector(*args):
590 """_object_cast_to_BackbonePDBSelector(Object o) -> BackbonePDBSelector"""
591 return _IMP_atom._object_cast_to_BackbonePDBSelector(*args)
592 _object_types.append(
"CHARMMParameters")
595 def _object_cast_to_CHARMMParameters(*args):
596 """_object_cast_to_CHARMMParameters(Object o) -> CHARMMParameters"""
597 return _IMP_atom._object_cast_to_CHARMMParameters(*args)
598 _object_types.append(
"CHARMMResidueTopology")
601 def _object_cast_to_CHARMMResidueTopology(*args):
602 """_object_cast_to_CHARMMResidueTopology(Object o) -> CHARMMResidueTopology"""
603 return _IMP_atom._object_cast_to_CHARMMResidueTopology(*args)
604 _object_types.append(
"CHARMMSegmentTopology")
607 def _object_cast_to_CHARMMSegmentTopology(*args):
608 """_object_cast_to_CHARMMSegmentTopology(Object o) -> CHARMMSegmentTopology"""
609 return _IMP_atom._object_cast_to_CHARMMSegmentTopology(*args)
610 _object_types.append(
"CHARMMStereochemistryRestraint")
613 def _object_cast_to_CHARMMStereochemistryRestraint(*args):
614 """_object_cast_to_CHARMMStereochemistryRestraint(Object o) -> CHARMMStereochemistryRestraint"""
615 return _IMP_atom._object_cast_to_CHARMMStereochemistryRestraint(*args)
616 _object_types.append(
"CHARMMTopology")
619 def _object_cast_to_CHARMMTopology(*args):
620 """_object_cast_to_CHARMMTopology(Object o) -> CHARMMTopology"""
621 return _IMP_atom._object_cast_to_CHARMMTopology(*args)
622 _object_types.append(
"CPDBSelector")
625 def _object_cast_to_CPDBSelector(*args):
626 """_object_cast_to_CPDBSelector(Object o) -> CPDBSelector"""
627 return _IMP_atom._object_cast_to_CPDBSelector(*args)
628 _object_types.append(
"ChainPDBSelector")
631 def _object_cast_to_ChainPDBSelector(*args):
632 """_object_cast_to_ChainPDBSelector(Object o) -> ChainPDBSelector"""
633 return _IMP_atom._object_cast_to_ChainPDBSelector(*args)
634 _object_types.append(
"CoulombPairScore")
637 def _object_cast_to_CoulombPairScore(*args):
638 """_object_cast_to_CoulombPairScore(Object o) -> CoulombPairScore"""
639 return _IMP_atom._object_cast_to_CoulombPairScore(*args)
640 _object_types.append(
"CoverBond")
643 def _object_cast_to_CoverBond(*args):
644 """_object_cast_to_CoverBond(Object o) -> CoverBond"""
645 return _IMP_atom._object_cast_to_CoverBond(*args)
646 _object_types.append(
"DihedralSingletonScore")
649 def _object_cast_to_DihedralSingletonScore(*args):
650 """_object_cast_to_DihedralSingletonScore(Object o) -> DihedralSingletonScore"""
651 return _IMP_atom._object_cast_to_DihedralSingletonScore(*args)
652 _object_types.append(
"DopePairScore")
655 def _object_cast_to_DopePairScore(*args):
656 """_object_cast_to_DopePairScore(Object o) -> DopePairScore"""
657 return _IMP_atom._object_cast_to_DopePairScore(*args)
658 _object_types.append(
"EzRestraint")
661 def _object_cast_to_EzRestraint(*args):
662 """_object_cast_to_EzRestraint(Object o) -> EzRestraint"""
663 return _IMP_atom._object_cast_to_EzRestraint(*args)
664 _object_types.append(
"ForceFieldParameters")
667 def _object_cast_to_ForceFieldParameters(*args):
668 """_object_cast_to_ForceFieldParameters(Object o) -> ForceFieldParameters"""
669 return _IMP_atom._object_cast_to_ForceFieldParameters(*args)
670 _object_types.append(
"ForceSwitch")
673 def _object_cast_to_ForceSwitch(*args):
674 """_object_cast_to_ForceSwitch(Object o) -> ForceSwitch"""
675 return _IMP_atom._object_cast_to_ForceSwitch(*args)
676 _object_types.append(
"HydrogenPDBSelector")
679 def _object_cast_to_HydrogenPDBSelector(*args):
680 """_object_cast_to_HydrogenPDBSelector(Object o) -> HydrogenPDBSelector"""
681 return _IMP_atom._object_cast_to_HydrogenPDBSelector(*args)
682 _object_types.append(
"ImproperSingletonScore")
685 def _object_cast_to_ImproperSingletonScore(*args):
686 """_object_cast_to_ImproperSingletonScore(Object o) -> ImproperSingletonScore"""
687 return _IMP_atom._object_cast_to_ImproperSingletonScore(*args)
688 _object_types.append(
"LennardJonesPairScore")
691 def _object_cast_to_LennardJonesPairScore(*args):
692 """_object_cast_to_LennardJonesPairScore(Object o) -> LennardJonesPairScore"""
693 return _IMP_atom._object_cast_to_LennardJonesPairScore(*args)
694 _object_types.append(
"Mol2Selector")
697 def _object_cast_to_Mol2Selector(*args):
698 """_object_cast_to_Mol2Selector(Object o) -> Mol2Selector"""
699 return _IMP_atom._object_cast_to_Mol2Selector(*args)
700 _object_types.append(
"MolecularDynamics")
703 def _object_cast_to_MolecularDynamics(*args):
704 """_object_cast_to_MolecularDynamics(Object o) -> MolecularDynamics"""
705 return _IMP_atom._object_cast_to_MolecularDynamics(*args)
706 _object_types.append(
"NPDBSelector")
709 def _object_cast_to_NPDBSelector(*args):
710 """_object_cast_to_NPDBSelector(Object o) -> NPDBSelector"""
711 return _IMP_atom._object_cast_to_NPDBSelector(*args)
712 _object_types.append(
"NonAlternativePDBSelector")
715 def _object_cast_to_NonAlternativePDBSelector(*args):
716 """_object_cast_to_NonAlternativePDBSelector(Object o) -> NonAlternativePDBSelector"""
717 return _IMP_atom._object_cast_to_NonAlternativePDBSelector(*args)
718 _object_types.append(
"NonHydrogenMol2Selector")
721 def _object_cast_to_NonHydrogenMol2Selector(*args):
722 """_object_cast_to_NonHydrogenMol2Selector(Object o) -> NonHydrogenMol2Selector"""
723 return _IMP_atom._object_cast_to_NonHydrogenMol2Selector(*args)
724 _object_types.append(
"NonWaterNonHydrogenPDBSelector")
727 def _object_cast_to_NonWaterNonHydrogenPDBSelector(*args):
728 """_object_cast_to_NonWaterNonHydrogenPDBSelector(Object o) -> NonWaterNonHydrogenPDBSelector"""
729 return _IMP_atom._object_cast_to_NonWaterNonHydrogenPDBSelector(*args)
730 _object_types.append(
"NonWaterPDBSelector")
733 def _object_cast_to_NonWaterPDBSelector(*args):
734 """_object_cast_to_NonWaterPDBSelector(Object o) -> NonWaterPDBSelector"""
735 return _IMP_atom._object_cast_to_NonWaterPDBSelector(*args)
736 _object_types.append(
"NotPDBSelector")
739 def _object_cast_to_NotPDBSelector(*args):
740 """_object_cast_to_NotPDBSelector(Object o) -> NotPDBSelector"""
741 return _IMP_atom._object_cast_to_NotPDBSelector(*args)
742 _object_types.append(
"OrPDBSelector")
745 def _object_cast_to_OrPDBSelector(*args):
746 """_object_cast_to_OrPDBSelector(Object o) -> OrPDBSelector"""
747 return _IMP_atom._object_cast_to_OrPDBSelector(*args)
748 _object_types.append(
"PPDBSelector")
751 def _object_cast_to_PPDBSelector(*args):
752 """_object_cast_to_PPDBSelector(Object o) -> PPDBSelector"""
753 return _IMP_atom._object_cast_to_PPDBSelector(*args)
754 _object_types.append(
"ProteinLigandAtomPairScore")
757 def _object_cast_to_ProteinLigandAtomPairScore(*args):
758 """_object_cast_to_ProteinLigandAtomPairScore(Object o) -> ProteinLigandAtomPairScore"""
759 return _IMP_atom._object_cast_to_ProteinLigandAtomPairScore(*args)
760 _object_types.append(
"ProteinLigandRestraint")
763 def _object_cast_to_ProteinLigandRestraint(*args):
764 """_object_cast_to_ProteinLigandRestraint(Object o) -> ProteinLigandRestraint"""
765 return _IMP_atom._object_cast_to_ProteinLigandRestraint(*args)
766 _object_types.append(
"SameResiduePairFilter")
769 def _object_cast_to_SameResiduePairFilter(*args):
770 """_object_cast_to_SameResiduePairFilter(Object o) -> SameResiduePairFilter"""
771 return _IMP_atom._object_cast_to_SameResiduePairFilter(*args)
772 _object_types.append(
"SmoothingFunction")
775 def _object_cast_to_SmoothingFunction(*args):
776 """_object_cast_to_SmoothingFunction(Object o) -> SmoothingFunction"""
777 return _IMP_atom._object_cast_to_SmoothingFunction(*args)
778 _object_types.append(
"StereochemistryPairFilter")
781 def _object_cast_to_StereochemistryPairFilter(*args):
782 """_object_cast_to_StereochemistryPairFilter(Object o) -> StereochemistryPairFilter"""
783 return _IMP_atom._object_cast_to_StereochemistryPairFilter(*args)
784 _object_types.append(
"VelocityScalingOptimizerState")
787 def _object_cast_to_VelocityScalingOptimizerState(*args):
788 """_object_cast_to_VelocityScalingOptimizerState(Object o) -> VelocityScalingOptimizerState"""
789 return _IMP_atom._object_cast_to_VelocityScalingOptimizerState(*args)
790 _object_types.append(
"WaterPDBSelector")
793 def _object_cast_to_WaterPDBSelector(*args):
794 """_object_cast_to_WaterPDBSelector(Object o) -> WaterPDBSelector"""
795 return _IMP_atom._object_cast_to_WaterPDBSelector(*args)
796 _object_types.append(
"WritePDBOptimizerState")
799 def _object_cast_to_WritePDBOptimizerState(*args):
800 """_object_cast_to_WritePDBOptimizerState(Object o) -> WritePDBOptimizerState"""
801 return _IMP_atom._object_cast_to_WritePDBOptimizerState(*args)
803 _plural_types.append(
"AtomTypes")
804 _value_types.append(
"AtomType")
806 CHARMMAtomTopologies=list
807 _plural_types.append(
"CHARMMAtomTopologies")
808 _value_types.append(
"CHARMMAtomTopology")
810 CHARMMBondEndpoints=list
811 _plural_types.append(
"CHARMMBondEndpoints")
812 _value_types.append(
"CHARMMBondEndpoint")
814 CHARMMBondParametersList=list
815 _plural_types.append(
"CHARMMBondParametersList")
816 _value_types.append(
"CHARMMBondParameters")
818 CHARMMDihedralParametersList=list
819 _plural_types.append(
"CHARMMDihedralParametersList")
820 _value_types.append(
"CHARMMDihedralParameters")
822 _object_types.append(
"CHARMMIdealResidueTopology")
825 def _object_cast_to_CHARMMIdealResidueTopology(*args):
826 """_object_cast_to_CHARMMIdealResidueTopology(Object o) -> CHARMMIdealResidueTopology"""
827 return _IMP_atom._object_cast_to_CHARMMIdealResidueTopology(*args)
828 CHARMMInternalCoordinates=list
829 _plural_types.append(
"CHARMMInternalCoordinates")
830 _value_types.append(
"CHARMMInternalCoordinate")
832 _object_types.append(
"CHARMMPatch")
835 def _object_cast_to_CHARMMPatch(*args):
836 """_object_cast_to_CHARMMPatch(Object o) -> CHARMMPatch"""
837 return _IMP_atom._object_cast_to_CHARMMPatch(*args)
838 _object_types.append(
"CHARMMResidueTopologyBase")
841 def _object_cast_to_CHARMMResidueTopologyBase(*args):
842 """_object_cast_to_CHARMMResidueTopologyBase(Object o) -> CHARMMResidueTopologyBase"""
843 return _IMP_atom._object_cast_to_CHARMMResidueTopologyBase(*args)
845 _plural_types.append(
"ResidueTypes")
846 _value_types.append(
"ResidueType")
849 _plural_types.append(
"Selections")
850 _value_types.append(
"Selection")
852 _object_types.append(
"RemoveRigidMotionOptimizerState")
855 def _object_cast_to_RemoveRigidMotionOptimizerState(*args):
856 """_object_cast_to_RemoveRigidMotionOptimizerState(Object o) -> RemoveRigidMotionOptimizerState"""
857 return _IMP_atom._object_cast_to_RemoveRigidMotionOptimizerState(*args)
858 _object_types.append(
"BerendsenThermostatOptimizerState")
861 def _object_cast_to_BerendsenThermostatOptimizerState(*args):
862 """_object_cast_to_BerendsenThermostatOptimizerState(Object o) -> BerendsenThermostatOptimizerState"""
863 return _IMP_atom._object_cast_to_BerendsenThermostatOptimizerState(*args)
864 _object_types.append(
"LangevinThermostatOptimizerState")
867 def _object_cast_to_LangevinThermostatOptimizerState(*args):
868 """_object_cast_to_LangevinThermostatOptimizerState(Object o) -> LangevinThermostatOptimizerState"""
869 return _IMP_atom._object_cast_to_LangevinThermostatOptimizerState(*args)
870 _object_types.append(
"SelectionGeometry")
873 def _object_cast_to_SelectionGeometry(*args):
874 """_object_cast_to_SelectionGeometry(Object o) -> SelectionGeometry"""
875 return _IMP_atom._object_cast_to_SelectionGeometry(*args)
876 _object_types.append(
"HierarchyGeometry")
879 def _object_cast_to_HierarchyGeometry(*args):
880 """_object_cast_to_HierarchyGeometry(Object o) -> HierarchyGeometry"""
881 return _IMP_atom._object_cast_to_HierarchyGeometry(*args)
882 _object_types.append(
"HierarchiesGeometry")
885 def _object_cast_to_HierarchiesGeometry(*args):
886 """_object_cast_to_HierarchiesGeometry(Object o) -> HierarchiesGeometry"""
887 return _IMP_atom._object_cast_to_HierarchiesGeometry(*args)
888 _object_types.append(
"BondGeometry")
891 def _object_cast_to_BondGeometry(*args):
892 """_object_cast_to_BondGeometry(Object o) -> BondGeometry"""
893 return _IMP_atom._object_cast_to_BondGeometry(*args)
894 _object_types.append(
"BondsGeometry")
897 def _object_cast_to_BondsGeometry(*args):
898 """_object_cast_to_BondsGeometry(Object o) -> BondsGeometry"""
899 return _IMP_atom._object_cast_to_BondsGeometry(*args)
901 _plural_types.append(
"CHARMMDihedrals")
902 _value_types.append(
"CHARMMDihedral")
905 _plural_types.append(
"CHARMMBonds")
906 _value_types.append(
"CHARMMBond")
909 _plural_types.append(
"CHARMMAngles")
910 _value_types.append(
"CHARMMAngle")
913 """Proxy of C++ IMP::atom::Bond class"""
914 __swig_setmethods__ = {}
915 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
916 __setattr__ =
lambda self, name, value: _swig_setattr(self, Bond, name, value)
917 __swig_getmethods__ = {}
918 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
919 __getattr__ =
lambda self, name: _swig_getattr(self, Bond, name)
920 def __init__(self, *args):
922 __init__(IMP::atom::Bond self) -> Bond
923 __init__(IMP::atom::Bond self, Model m, ::IMP::kernel::ParticleIndex id) -> Bond
924 __init__(IMP::atom::Bond self, _ParticleAdaptor d) -> Bond
926 this = _IMP_atom.new_Bond(*args)
927 try: self.this.append(this)
928 except: self.this = this
929 def decorate_particle(*args):
930 """decorate_particle(Particle p) -> Bond"""
931 return _IMP_atom.Bond_decorate_particle(*args)
933 if _newclass:decorate_particle = staticmethod(decorate_particle)
934 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
935 def particle_is_instance(*args):
937 particle_is_instance(Particle p) -> bool
938 particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
940 return _IMP_atom.Bond_particle_is_instance(*args)
942 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
943 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
944 def show(self, *args):
946 show(Bond self, _ostream out=std::cout)
949 return _IMP_atom.Bond_show(self, *args)
951 def get_is_setup(*args):
953 get_is_setup(_ParticleAdaptor p) -> bool
954 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
956 return _IMP_atom.Bond_get_is_setup(*args)
958 if _newclass:get_is_setup = staticmethod(get_is_setup)
959 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
960 UNKNOWN = _IMP_atom.Bond_UNKNOWN
961 NONBIOLOGICAL = _IMP_atom.Bond_NONBIOLOGICAL
962 SINGLE = _IMP_atom.Bond_SINGLE
963 DOUBLE = _IMP_atom.Bond_DOUBLE
964 TRIPLE = _IMP_atom.Bond_TRIPLE
965 HYDROGEN = _IMP_atom.Bond_HYDROGEN
966 SALT = _IMP_atom.Bond_SALT
967 PEPTIDE = _IMP_atom.Bond_PEPTIDE
968 AMIDE = _IMP_atom.Bond_AMIDE
969 AROMATIC = _IMP_atom.Bond_AROMATIC
970 def get_bonded(self, *args):
971 """get_bonded(Bond self, unsigned int i) -> Bonded"""
972 return _IMP_atom.Bond_get_bonded(self, *args)
975 """get_type(Bond self) -> IMP::Int"""
976 return _IMP_atom.Bond_get_type(self)
978 def set_type(self, *args):
979 """set_type(Bond self, IMP::Int t)"""
980 return _IMP_atom.Bond_set_type(self, *args)
983 """get_order(Bond self) -> IMP::Int"""
984 return _IMP_atom.Bond_get_order(self)
986 def set_order(self, *args):
987 """set_order(Bond self, IMP::Int t)"""
988 return _IMP_atom.Bond_set_order(self, *args)
990 def get_length(self):
991 """get_length(Bond self) -> IMP::Float"""
992 return _IMP_atom.Bond_get_length(self)
994 def set_length(self, *args):
995 """set_length(Bond self, IMP::Float t)"""
996 return _IMP_atom.Bond_set_length(self, *args)
998 def get_stiffness(self):
999 """get_stiffness(Bond self) -> IMP::Float"""
1000 return _IMP_atom.Bond_get_stiffness(self)
1002 def set_stiffness(self, *args):
1003 """set_stiffness(Bond self, IMP::Float t)"""
1004 return _IMP_atom.Bond_set_stiffness(self, *args)
1006 def get_length_key():
1007 """get_length_key() -> FloatKey"""
1008 return _IMP_atom.Bond_get_length_key()
1010 if _newclass:get_length_key = staticmethod(get_length_key)
1011 __swig_getmethods__[
"get_length_key"] =
lambda x: get_length_key
1012 def add_attribute(self, *args):
1014 add_attribute(Bond self, FloatKey k, IMP::Float v, bool opt)
1015 add_attribute(Bond self, FloatKey a0, IMP::Float a1)
1016 add_attribute(Bond self, IntKey a0, IMP::Int a1)
1017 add_attribute(Bond self, StringKey a0, IMP::String a1)
1018 add_attribute(Bond self, ParticleIndexKey a0, Particle a1)
1019 add_attribute(Bond self, ObjectKey a0, IMP::Object * a1)
1021 return _IMP_atom.Bond_add_attribute(self, *args)
1023 def get_value(self, *args):
1025 get_value(Bond self, FloatKey a0) -> IMP::Float
1026 get_value(Bond self, IntKey a0) -> IMP::Int
1027 get_value(Bond self, StringKey a0) -> IMP::String
1028 get_value(Bond self, ParticleIndexKey a0) -> Particle
1029 get_value(Bond self, ObjectKey a0) -> IMP::Object *
1031 return _IMP_atom.Bond_get_value(self, *args)
1033 def set_value(self, *args):
1035 set_value(Bond self, FloatKey a0, IMP::Float a1)
1036 set_value(Bond self, IntKey a0, IMP::Int a1)
1037 set_value(Bond self, StringKey a0, IMP::String a1)
1038 set_value(Bond self, ParticleIndexKey a0, Particle a1)
1039 set_value(Bond self, ObjectKey a0, IMP::Object * a1)
1041 return _IMP_atom.Bond_set_value(self, *args)
1043 def remove_attribute(self, *args):
1045 remove_attribute(Bond self, FloatKey a0)
1046 remove_attribute(Bond self, IntKey a0)
1047 remove_attribute(Bond self, StringKey a0)
1048 remove_attribute(Bond self, ParticleIndexKey a0)
1049 remove_attribute(Bond self, ObjectKey a0)
1051 return _IMP_atom.Bond_remove_attribute(self, *args)
1053 def has_attribute(self, *args):
1055 has_attribute(Bond self, FloatKey a0) -> bool
1056 has_attribute(Bond self, IntKey a0) -> bool
1057 has_attribute(Bond self, StringKey a0) -> bool
1058 has_attribute(Bond self, ParticleIndexKey a0) -> bool
1059 has_attribute(Bond self, ObjectKey a0) -> bool
1061 return _IMP_atom.Bond_has_attribute(self, *args)
1063 def get_derivative(self, *args):
1064 """get_derivative(Bond self, FloatKey a0) -> double"""
1065 return _IMP_atom.Bond_get_derivative(self, *args)
1068 """get_name(Bond self) -> std::string"""
1069 return _IMP_atom.Bond_get_name(self)
1071 def clear_caches(self):
1072 """clear_caches(Bond self)"""
1073 return _IMP_atom.Bond_clear_caches(self)
1075 def set_name(self, *args):
1076 """set_name(Bond self, std::string a0)"""
1077 return _IMP_atom.Bond_set_name(self, *args)
1080 """set_check_level(Bond self, IMP::base::CheckLevel a0)"""
1081 return _IMP_atom.Bond_set_check_level(self, *args)
1083 def add_to_derivative(self, *args):
1084 """add_to_derivative(Bond self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1085 return _IMP_atom.Bond_add_to_derivative(self, *args)
1087 def set_is_optimized(self, *args):
1088 """set_is_optimized(Bond self, FloatKey a0, bool a1)"""
1089 return _IMP_atom.Bond_set_is_optimized(self, *args)
1091 def get_is_optimized(self, *args):
1092 """get_is_optimized(Bond self, FloatKey a0) -> bool"""
1093 return _IMP_atom.Bond_get_is_optimized(self, *args)
1096 """get_check_level(Bond self) -> IMP::base::CheckLevel"""
1097 return _IMP_atom.Bond_get_check_level(self)
1099 def __eq__(self, *args):
1101 __eq__(Bond self, Bond o) -> bool
1102 __eq__(Bond self, Particle d) -> bool
1104 return _IMP_atom.Bond___eq__(self, *args)
1106 def __ne__(self, *args):
1108 __ne__(Bond self, Bond o) -> bool
1109 __ne__(Bond self, Particle d) -> bool
1111 return _IMP_atom.Bond___ne__(self, *args)
1113 def __le__(self, *args):
1115 __le__(Bond self, Bond o) -> bool
1116 __le__(Bond self, Particle d) -> bool
1118 return _IMP_atom.Bond___le__(self, *args)
1120 def __lt__(self, *args):
1122 __lt__(Bond self, Bond o) -> bool
1123 __lt__(Bond self, Particle d) -> bool
1125 return _IMP_atom.Bond___lt__(self, *args)
1127 def __ge__(self, *args):
1129 __ge__(Bond self, Bond o) -> bool
1130 __ge__(Bond self, Particle d) -> bool
1132 return _IMP_atom.Bond___ge__(self, *args)
1134 def __gt__(self, *args):
1136 __gt__(Bond self, Bond o) -> bool
1137 __gt__(Bond self, Particle d) -> bool
1139 return _IMP_atom.Bond___gt__(self, *args)
1142 """__str__(Bond self) -> std::string"""
1143 return _IMP_atom.Bond___str__(self)
1146 """__repr__(Bond self) -> std::string"""
1147 return _IMP_atom.Bond___repr__(self)
1149 __swig_destroy__ = _IMP_atom.delete_Bond
1150 __del__ =
lambda self :
None;
1151 Bond_swigregister = _IMP_atom.Bond_swigregister
1152 Bond_swigregister(Bond)
1154 def Bond_decorate_particle(*args):
1155 """Bond_decorate_particle(Particle p) -> Bond"""
1156 return _IMP_atom.Bond_decorate_particle(*args)
1158 def Bond_particle_is_instance(*args):
1160 particle_is_instance(Particle p) -> bool
1161 Bond_particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
1163 return _IMP_atom.Bond_particle_is_instance(*args)
1165 def Bond_get_is_setup(*args):
1167 get_is_setup(_ParticleAdaptor p) -> bool
1168 Bond_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
1170 return _IMP_atom.Bond_get_is_setup(*args)
1172 def Bond_get_length_key():
1173 """Bond_get_length_key() -> FloatKey"""
1174 return _IMP_atom.Bond_get_length_key()
1177 """Proxy of C++ IMP::atom::Bonded class"""
1178 __swig_setmethods__ = {}
1179 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
1180 __setattr__ =
lambda self, name, value: _swig_setattr(self, Bonded, name, value)
1181 __swig_getmethods__ = {}
1182 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
1183 __getattr__ =
lambda self, name: _swig_getattr(self, Bonded, name)
1184 def __init__(self, *args):
1186 __init__(IMP::atom::Bonded self) -> Bonded
1187 __init__(IMP::atom::Bonded self, Model m, ::IMP::kernel::ParticleIndex id) -> Bonded
1188 __init__(IMP::atom::Bonded self, _ParticleAdaptor d) -> Bonded
1190 this = _IMP_atom.new_Bonded(*args)
1191 try: self.this.append(this)
1192 except: self.this = this
1193 def decorate_particle(*args):
1194 """decorate_particle(Particle p) -> Bonded"""
1195 return _IMP_atom.Bonded_decorate_particle(*args)
1197 if _newclass:decorate_particle = staticmethod(decorate_particle)
1198 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
1199 def particle_is_instance(*args):
1201 particle_is_instance(Particle p) -> bool
1202 particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
1204 return _IMP_atom.Bonded_particle_is_instance(*args)
1206 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
1207 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
1208 def show(self, *args):
1210 show(Bonded self, _ostream out=std::cout)
1213 return _IMP_atom.Bonded_show(self, *args)
1215 def setup_particle(*args):
1217 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Bonded
1218 setup_particle(_ParticleAdaptor decorator) -> Bonded
1220 return _IMP_atom.Bonded_setup_particle(*args)
1222 if _newclass:setup_particle = staticmethod(setup_particle)
1223 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
1224 def get_is_setup(*args):
1226 get_is_setup(_ParticleAdaptor p) -> bool
1227 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
1229 return _IMP_atom.Bonded_get_is_setup(*args)
1231 if _newclass:get_is_setup = staticmethod(get_is_setup)
1232 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
1233 def get_number_of_bonds(self):
1234 """get_number_of_bonds(Bonded self) -> unsigned int"""
1235 return _IMP_atom.Bonded_get_number_of_bonds(self)
1237 def get_bonds(self):
1238 """get_bonds(Bonded self) -> IMP::kernel::ParticleIndexes"""
1239 return _IMP_atom.Bonded_get_bonds(self)
1241 def get_bond_indexes(self):
1242 """get_bond_indexes(Bonded self) -> IMP::kernel::ParticleIndexes"""
1243 return _IMP_atom.Bonded_get_bond_indexes(self)
1246 """get_bond(Bonded self, unsigned int i) -> Bond"""
1247 return _IMP_atom.Bonded_get_bond(self, *args)
1249 def get_bonded(self, *args):
1250 """get_bonded(Bonded self, unsigned int i) -> Bonded"""
1251 return _IMP_atom.Bonded_get_bonded(self, *args)
1253 def add_attribute(self, *args):
1255 add_attribute(Bonded self, FloatKey k, IMP::Float v, bool opt)
1256 add_attribute(Bonded self, FloatKey a0, IMP::Float a1)
1257 add_attribute(Bonded self, IntKey a0, IMP::Int a1)
1258 add_attribute(Bonded self, StringKey a0, IMP::String a1)
1259 add_attribute(Bonded self, ParticleIndexKey a0, Particle a1)
1260 add_attribute(Bonded self, ObjectKey a0, IMP::Object * a1)
1262 return _IMP_atom.Bonded_add_attribute(self, *args)
1264 def get_value(self, *args):
1266 get_value(Bonded self, FloatKey a0) -> IMP::Float
1267 get_value(Bonded self, IntKey a0) -> IMP::Int
1268 get_value(Bonded self, StringKey a0) -> IMP::String
1269 get_value(Bonded self, ParticleIndexKey a0) -> Particle
1270 get_value(Bonded self, ObjectKey a0) -> IMP::Object *
1272 return _IMP_atom.Bonded_get_value(self, *args)
1274 def set_value(self, *args):
1276 set_value(Bonded self, FloatKey a0, IMP::Float a1)
1277 set_value(Bonded self, IntKey a0, IMP::Int a1)
1278 set_value(Bonded self, StringKey a0, IMP::String a1)
1279 set_value(Bonded self, ParticleIndexKey a0, Particle a1)
1280 set_value(Bonded self, ObjectKey a0, IMP::Object * a1)
1282 return _IMP_atom.Bonded_set_value(self, *args)
1284 def remove_attribute(self, *args):
1286 remove_attribute(Bonded self, FloatKey a0)
1287 remove_attribute(Bonded self, IntKey a0)
1288 remove_attribute(Bonded self, StringKey a0)
1289 remove_attribute(Bonded self, ParticleIndexKey a0)
1290 remove_attribute(Bonded self, ObjectKey a0)
1292 return _IMP_atom.Bonded_remove_attribute(self, *args)
1294 def has_attribute(self, *args):
1296 has_attribute(Bonded self, FloatKey a0) -> bool
1297 has_attribute(Bonded self, IntKey a0) -> bool
1298 has_attribute(Bonded self, StringKey a0) -> bool
1299 has_attribute(Bonded self, ParticleIndexKey a0) -> bool
1300 has_attribute(Bonded self, ObjectKey a0) -> bool
1302 return _IMP_atom.Bonded_has_attribute(self, *args)
1304 def get_derivative(self, *args):
1305 """get_derivative(Bonded self, FloatKey a0) -> double"""
1306 return _IMP_atom.Bonded_get_derivative(self, *args)
1309 """get_name(Bonded self) -> std::string"""
1310 return _IMP_atom.Bonded_get_name(self)
1312 def clear_caches(self):
1313 """clear_caches(Bonded self)"""
1314 return _IMP_atom.Bonded_clear_caches(self)
1316 def set_name(self, *args):
1317 """set_name(Bonded self, std::string a0)"""
1318 return _IMP_atom.Bonded_set_name(self, *args)
1321 """set_check_level(Bonded self, IMP::base::CheckLevel a0)"""
1322 return _IMP_atom.Bonded_set_check_level(self, *args)
1324 def add_to_derivative(self, *args):
1325 """add_to_derivative(Bonded self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1326 return _IMP_atom.Bonded_add_to_derivative(self, *args)
1328 def set_is_optimized(self, *args):
1329 """set_is_optimized(Bonded self, FloatKey a0, bool a1)"""
1330 return _IMP_atom.Bonded_set_is_optimized(self, *args)
1332 def get_is_optimized(self, *args):
1333 """get_is_optimized(Bonded self, FloatKey a0) -> bool"""
1334 return _IMP_atom.Bonded_get_is_optimized(self, *args)
1337 """get_check_level(Bonded self) -> IMP::base::CheckLevel"""
1338 return _IMP_atom.Bonded_get_check_level(self)
1340 def __eq__(self, *args):
1342 __eq__(Bonded self, Bonded o) -> bool
1343 __eq__(Bonded self, Particle d) -> bool
1345 return _IMP_atom.Bonded___eq__(self, *args)
1347 def __ne__(self, *args):
1349 __ne__(Bonded self, Bonded o) -> bool
1350 __ne__(Bonded self, Particle d) -> bool
1352 return _IMP_atom.Bonded___ne__(self, *args)
1354 def __le__(self, *args):
1356 __le__(Bonded self, Bonded o) -> bool
1357 __le__(Bonded self, Particle d) -> bool
1359 return _IMP_atom.Bonded___le__(self, *args)
1361 def __lt__(self, *args):
1363 __lt__(Bonded self, Bonded o) -> bool
1364 __lt__(Bonded self, Particle d) -> bool
1366 return _IMP_atom.Bonded___lt__(self, *args)
1368 def __ge__(self, *args):
1370 __ge__(Bonded self, Bonded o) -> bool
1371 __ge__(Bonded self, Particle d) -> bool
1373 return _IMP_atom.Bonded___ge__(self, *args)
1375 def __gt__(self, *args):
1377 __gt__(Bonded self, Bonded o) -> bool
1378 __gt__(Bonded self, Particle d) -> bool
1380 return _IMP_atom.Bonded___gt__(self, *args)
1383 """__str__(Bonded self) -> std::string"""
1384 return _IMP_atom.Bonded___str__(self)
1387 """__repr__(Bonded self) -> std::string"""
1388 return _IMP_atom.Bonded___repr__(self)
1390 __swig_destroy__ = _IMP_atom.delete_Bonded
1391 __del__ =
lambda self :
None;
1392 Bonded_swigregister = _IMP_atom.Bonded_swigregister
1393 Bonded_swigregister(Bonded)
1395 def Bonded_decorate_particle(*args):
1396 """Bonded_decorate_particle(Particle p) -> Bonded"""
1397 return _IMP_atom.Bonded_decorate_particle(*args)
1399 def Bonded_particle_is_instance(*args):
1401 particle_is_instance(Particle p) -> bool
1402 Bonded_particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
1404 return _IMP_atom.Bonded_particle_is_instance(*args)
1406 def Bonded_setup_particle(*args):
1408 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Bonded
1409 Bonded_setup_particle(_ParticleAdaptor decorator) -> Bonded
1411 return _IMP_atom.Bonded_setup_particle(*args)
1413 def Bonded_get_is_setup(*args):
1415 get_is_setup(_ParticleAdaptor p) -> bool
1416 Bonded_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
1418 return _IMP_atom.Bonded_get_is_setup(*args)
1423 create_custom_bond(Bonded a, Bonded b, IMP::Float length, IMP::Float stiffness=-1) -> Bond
1424 create_custom_bond(Bonded a, Bonded b, IMP::Float length) -> Bond
1426 return _IMP_atom.create_custom_bond(*args)
1430 create_bond(Bonded a, Bonded b, IMP::Int t) -> Bond
1431 create_bond(Bonded a, Bonded b, Bond o) -> Bond
1433 return _IMP_atom.create_bond(*args)
1436 """destroy_bond(Bond b)"""
1437 return _IMP_atom.destroy_bond(*args)
1440 """get_bond(Bonded a, Bonded b) -> Bond"""
1441 return _IMP_atom.get_bond(*args)
1443 """Proxy of C++ IMP::atom::BondGeometry class"""
1444 __swig_setmethods__ = {}
1446 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondGeometry, name, value)
1447 __swig_getmethods__ = {}
1449 __getattr__ =
lambda self, name: _swig_getattr(self, BondGeometry, name)
1450 def __init__(self, *args):
1452 __init__(IMP::atom::BondGeometry self, Particle p) -> BondGeometry
1453 __init__(IMP::atom::BondGeometry self, Bond d) -> BondGeometry
1455 this = _IMP_atom.new_BondGeometry(*args)
1456 try: self.this.append(this)
1457 except: self.this = this
1458 def get_version_info(self):
1459 """get_version_info(BondGeometry self) -> VersionInfo"""
1460 return _IMP_atom.BondGeometry_get_version_info(self)
1462 __swig_destroy__ = _IMP_atom.delete_BondGeometry
1463 __del__ =
lambda self :
None;
1465 """__str__(BondGeometry self) -> std::string"""
1466 return _IMP_atom.BondGeometry___str__(self)
1469 """__repr__(BondGeometry self) -> std::string"""
1470 return _IMP_atom.BondGeometry___repr__(self)
1473 return _object_cast_to_BondGeometry(o)
1474 get_from = staticmethod(get_from)
1476 BondGeometry_swigregister = _IMP_atom.BondGeometry_swigregister
1477 BondGeometry_swigregister(BondGeometry)
1480 """Proxy of C++ IMP::atom::BondsGeometry class"""
1481 __swig_setmethods__ = {}
1483 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondsGeometry, name, value)
1484 __swig_getmethods__ = {}
1486 __getattr__ =
lambda self, name: _swig_getattr(self, BondsGeometry, name)
1487 def __init__(self, *args):
1488 """__init__(IMP::atom::BondsGeometry self, SingletonContainer sc) -> BondsGeometry"""
1489 this = _IMP_atom.new_BondsGeometry(*args)
1490 try: self.this.append(this)
1491 except: self.this = this
1492 def get_version_info(self):
1493 """get_version_info(BondsGeometry self) -> VersionInfo"""
1494 return _IMP_atom.BondsGeometry_get_version_info(self)
1496 __swig_destroy__ = _IMP_atom.delete_BondsGeometry
1497 __del__ =
lambda self :
None;
1499 """__str__(BondsGeometry self) -> std::string"""
1500 return _IMP_atom.BondsGeometry___str__(self)
1503 """__repr__(BondsGeometry self) -> std::string"""
1504 return _IMP_atom.BondsGeometry___repr__(self)
1507 return _object_cast_to_BondsGeometry(o)
1508 get_from = staticmethod(get_from)
1510 BondsGeometry_swigregister = _IMP_atom.BondsGeometry_swigregister
1511 BondsGeometry_swigregister(BondsGeometry)
1514 """Proxy of C++ IMP::atom::Hierarchy class"""
1515 __swig_setmethods__ = {}
1516 for _s
in [
IMP.core.Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
1517 __setattr__ =
lambda self, name, value: _swig_setattr(self, Hierarchy, name, value)
1518 __swig_getmethods__ = {}
1519 for _s
in [
IMP.core.Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
1520 __getattr__ =
lambda self, name: _swig_getattr(self, Hierarchy, name)
1521 def decorate_particle(*args):
1522 """decorate_particle(Particle p) -> Hierarchy"""
1523 return _IMP_atom.Hierarchy_decorate_particle(*args)
1525 if _newclass:decorate_particle = staticmethod(decorate_particle)
1526 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
1527 def particle_is_instance(*args):
1529 particle_is_instance(Particle p) -> bool
1530 particle_is_instance(Model m, IMP::kernel::ParticleIndex p) -> bool
1532 return _IMP_atom.Hierarchy_particle_is_instance(*args)
1534 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
1535 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
1536 def __init__(self, *args):
1538 __init__(IMP::atom::Hierarchy self, Model m, IMP::kernel::ParticleIndex pi) -> Hierarchy
1539 __init__(IMP::atom::Hierarchy self, _ParticleAdaptor pi) -> Hierarchy
1540 __init__(IMP::atom::Hierarchy self) -> Hierarchy
1541 __init__(IMP::atom::Hierarchy self, Hierarchy h) -> Hierarchy
1543 this = _IMP_atom.new_Hierarchy(*args)
1544 try: self.this.append(this)
1545 except: self.this = this
1546 def setup_particle(*args):
1548 setup_particle(Particle p, _ParticleIndexesAdaptor children) -> Hierarchy
1549 setup_particle(Particle p) -> Hierarchy
1550 setup_particle(Model m, IMP::kernel::ParticleIndex pi, _ParticleIndexesAdaptor children=IMP::kernel::ParticleIndexesAdaptor()) -> Hierarchy
1551 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Hierarchy
1553 return _IMP_atom.Hierarchy_setup_particle(*args)
1555 if _newclass:setup_particle = staticmethod(setup_particle)
1556 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
1557 def get_is_setup(*args):
1559 get_is_setup(Particle p) -> bool
1560 get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
1562 return _IMP_atom.Hierarchy_get_is_setup(*args)
1564 if _newclass:get_is_setup = staticmethod(get_is_setup)
1565 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
1566 def get_is_valid(self, *args):
1567 """get_is_valid(Hierarchy self, bool print_info) -> bool"""
1568 return _IMP_atom.Hierarchy_get_is_valid(self, *args)
1570 def add_child(self, *args):
1571 """add_child(Hierarchy self, Hierarchy o)"""
1572 return _IMP_atom.Hierarchy_add_child(self, *args)
1574 def get_child(self, *args):
1575 """get_child(Hierarchy self, unsigned int i) -> Hierarchy"""
1576 return _IMP_atom.Hierarchy_get_child(self, *args)
1578 def get_children(self):
1579 """get_children(Hierarchy self) -> IMP::atom::Hierarchies"""
1580 return _IMP_atom.Hierarchy_get_children(self)
1582 def get_parent(self):
1583 """get_parent(Hierarchy self) -> Hierarchy"""
1584 return _IMP_atom.Hierarchy_get_parent(self)
1586 def get_as_atom(self):
1587 """get_as_atom(Hierarchy self) -> Atom"""
1588 return _IMP_atom.Hierarchy_get_as_atom(self)
1590 def get_as_residue(self):
1591 """get_as_residue(Hierarchy self) -> Residue"""
1592 return _IMP_atom.Hierarchy_get_as_residue(self)
1594 def get_as_chain(self):
1595 """get_as_chain(Hierarchy self) -> Chain"""
1596 return _IMP_atom.Hierarchy_get_as_chain(self)
1598 def get_as_molecule(self):
1599 """get_as_molecule(Hierarchy self) -> Molecule"""
1600 return _IMP_atom.Hierarchy_get_as_molecule(self)
1602 def get_as_domain(self):
1603 """get_as_domain(Hierarchy self) -> Domain"""
1604 return _IMP_atom.Hierarchy_get_as_domain(self)
1606 def get_as_fragment(self):
1607 """get_as_fragment(Hierarchy self) -> Fragment"""
1608 return _IMP_atom.Hierarchy_get_as_fragment(self)
1610 def get_as_xyz(self):
1611 """get_as_xyz(Hierarchy self) -> XYZ"""
1612 return _IMP_atom.Hierarchy_get_as_xyz(self)
1614 def get_as_xyzr(self):
1615 """get_as_xyzr(Hierarchy self) -> XYZR"""
1616 return _IMP_atom.Hierarchy_get_as_xyzr(self)
1618 def get_as_mass(self):
1619 """get_as_mass(Hierarchy self) -> Mass"""
1620 return _IMP_atom.Hierarchy_get_as_mass(self)
1623 """get_traits() -> HierarchyTraits"""
1624 return _IMP_atom.Hierarchy_get_traits()
1626 if _newclass:get_traits = staticmethod(get_traits)
1627 __swig_getmethods__[
"get_traits"] =
lambda x: get_traits
1628 def show(self, *args):
1630 show(Hierarchy self, _ostream out, std::string delimiter)
1631 show(Hierarchy self, _ostream out=std::cout)
1632 show(Hierarchy self)
1634 return _IMP_atom.Hierarchy_show(self, *args)
1636 def add_attribute(self, *args):
1638 add_attribute(Hierarchy self, FloatKey k, IMP::Float v, bool opt)
1639 add_attribute(Hierarchy self, FloatKey a0, IMP::Float a1)
1640 add_attribute(Hierarchy self, IntKey a0, IMP::Int a1)
1641 add_attribute(Hierarchy self, StringKey a0, IMP::String a1)
1642 add_attribute(Hierarchy self, ParticleIndexKey a0, Particle a1)
1643 add_attribute(Hierarchy self, ObjectKey a0, IMP::Object * a1)
1645 return _IMP_atom.Hierarchy_add_attribute(self, *args)
1647 def get_value(self, *args):
1649 get_value(Hierarchy self, FloatKey a0) -> IMP::Float
1650 get_value(Hierarchy self, IntKey a0) -> IMP::Int
1651 get_value(Hierarchy self, StringKey a0) -> IMP::String
1652 get_value(Hierarchy self, ParticleIndexKey a0) -> Particle
1653 get_value(Hierarchy self, ObjectKey a0) -> IMP::Object *
1655 return _IMP_atom.Hierarchy_get_value(self, *args)
1657 def set_value(self, *args):
1659 set_value(Hierarchy self, FloatKey a0, IMP::Float a1)
1660 set_value(Hierarchy self, IntKey a0, IMP::Int a1)
1661 set_value(Hierarchy self, StringKey a0, IMP::String a1)
1662 set_value(Hierarchy self, ParticleIndexKey a0, Particle a1)
1663 set_value(Hierarchy self, ObjectKey a0, IMP::Object * a1)
1665 return _IMP_atom.Hierarchy_set_value(self, *args)
1667 def remove_attribute(self, *args):
1669 remove_attribute(Hierarchy self, FloatKey a0)
1670 remove_attribute(Hierarchy self, IntKey a0)
1671 remove_attribute(Hierarchy self, StringKey a0)
1672 remove_attribute(Hierarchy self, ParticleIndexKey a0)
1673 remove_attribute(Hierarchy self, ObjectKey a0)
1675 return _IMP_atom.Hierarchy_remove_attribute(self, *args)
1677 def has_attribute(self, *args):
1679 has_attribute(Hierarchy self, FloatKey a0) -> bool
1680 has_attribute(Hierarchy self, IntKey a0) -> bool
1681 has_attribute(Hierarchy self, StringKey a0) -> bool
1682 has_attribute(Hierarchy self, ParticleIndexKey a0) -> bool
1683 has_attribute(Hierarchy self, ObjectKey a0) -> bool
1685 return _IMP_atom.Hierarchy_has_attribute(self, *args)
1687 def get_derivative(self, *args):
1688 """get_derivative(Hierarchy self, FloatKey a0) -> double"""
1689 return _IMP_atom.Hierarchy_get_derivative(self, *args)
1692 """get_name(Hierarchy self) -> std::string"""
1693 return _IMP_atom.Hierarchy_get_name(self)
1695 def clear_caches(self):
1696 """clear_caches(Hierarchy self)"""
1697 return _IMP_atom.Hierarchy_clear_caches(self)
1699 def set_name(self, *args):
1700 """set_name(Hierarchy self, std::string a0)"""
1701 return _IMP_atom.Hierarchy_set_name(self, *args)
1704 """set_check_level(Hierarchy self, IMP::base::CheckLevel a0)"""
1705 return _IMP_atom.Hierarchy_set_check_level(self, *args)
1707 def add_to_derivative(self, *args):
1708 """add_to_derivative(Hierarchy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1709 return _IMP_atom.Hierarchy_add_to_derivative(self, *args)
1711 def set_is_optimized(self, *args):
1712 """set_is_optimized(Hierarchy self, FloatKey a0, bool a1)"""
1713 return _IMP_atom.Hierarchy_set_is_optimized(self, *args)
1715 def get_is_optimized(self, *args):
1716 """get_is_optimized(Hierarchy self, FloatKey a0) -> bool"""
1717 return _IMP_atom.Hierarchy_get_is_optimized(self, *args)
1720 """get_check_level(Hierarchy self) -> IMP::base::CheckLevel"""
1721 return _IMP_atom.Hierarchy_get_check_level(self)
1723 def __eq__(self, *args):
1725 __eq__(Hierarchy self, Hierarchy o) -> bool
1726 __eq__(Hierarchy self, Particle d) -> bool
1728 return _IMP_atom.Hierarchy___eq__(self, *args)
1730 def __ne__(self, *args):
1732 __ne__(Hierarchy self, Hierarchy o) -> bool
1733 __ne__(Hierarchy self, Particle d) -> bool
1735 return _IMP_atom.Hierarchy___ne__(self, *args)
1737 def __le__(self, *args):
1739 __le__(Hierarchy self, Hierarchy o) -> bool
1740 __le__(Hierarchy self, Particle d) -> bool
1742 return _IMP_atom.Hierarchy___le__(self, *args)
1744 def __lt__(self, *args):
1746 __lt__(Hierarchy self, Hierarchy o) -> bool
1747 __lt__(Hierarchy self, Particle d) -> bool
1749 return _IMP_atom.Hierarchy___lt__(self, *args)
1751 def __ge__(self, *args):
1753 __ge__(Hierarchy self, Hierarchy o) -> bool
1754 __ge__(Hierarchy self, Particle d) -> bool
1756 return _IMP_atom.Hierarchy___ge__(self, *args)
1758 def __gt__(self, *args):
1760 __gt__(Hierarchy self, Hierarchy o) -> bool
1761 __gt__(Hierarchy self, Particle d) -> bool
1763 return _IMP_atom.Hierarchy___gt__(self, *args)
1766 """__str__(Hierarchy self) -> std::string"""
1767 return _IMP_atom.Hierarchy___str__(self)
1770 """__repr__(Hierarchy self) -> std::string"""
1771 return _IMP_atom.Hierarchy___repr__(self)
1773 __swig_destroy__ = _IMP_atom.delete_Hierarchy
1774 __del__ =
lambda self :
None;
1775 Hierarchy_swigregister = _IMP_atom.Hierarchy_swigregister
1776 Hierarchy_swigregister(Hierarchy)
1778 def Hierarchy_decorate_particle(*args):
1779 """Hierarchy_decorate_particle(Particle p) -> Hierarchy"""
1780 return _IMP_atom.Hierarchy_decorate_particle(*args)
1782 def Hierarchy_particle_is_instance(*args):
1784 particle_is_instance(Particle p) -> bool
1785 Hierarchy_particle_is_instance(Model m, IMP::kernel::ParticleIndex p) -> bool
1787 return _IMP_atom.Hierarchy_particle_is_instance(*args)
1789 def Hierarchy_setup_particle(*args):
1791 setup_particle(Particle p, _ParticleIndexesAdaptor children) -> Hierarchy
1792 setup_particle(Particle p) -> Hierarchy
1793 setup_particle(Model m, IMP::kernel::ParticleIndex pi, _ParticleIndexesAdaptor children=IMP::kernel::ParticleIndexesAdaptor()) -> Hierarchy
1794 Hierarchy_setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Hierarchy
1796 return _IMP_atom.Hierarchy_setup_particle(*args)
1798 def Hierarchy_get_is_setup(*args):
1800 get_is_setup(Particle p) -> bool
1801 Hierarchy_get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
1803 return _IMP_atom.Hierarchy_get_is_setup(*args)
1805 def Hierarchy_get_traits():
1806 """Hierarchy_get_traits() -> HierarchyTraits"""
1807 return _IMP_atom.Hierarchy_get_traits()
1809 ATOM_TYPE = _IMP_atom.ATOM_TYPE
1810 RESIDUE_TYPE = _IMP_atom.RESIDUE_TYPE
1811 CHAIN_TYPE = _IMP_atom.CHAIN_TYPE
1812 MOLECULE_TYPE = _IMP_atom.MOLECULE_TYPE
1813 DOMAIN_TYPE = _IMP_atom.DOMAIN_TYPE
1814 FRAGMENT_TYPE = _IMP_atom.FRAGMENT_TYPE
1815 XYZ_TYPE = _IMP_atom.XYZ_TYPE
1816 XYZR_TYPE = _IMP_atom.XYZR_TYPE
1817 MASS_TYPE = _IMP_atom.MASS_TYPE
1820 """get_by_type(Hierarchy mhd, IMP::atom::GetByType t) -> IMP::atom::Hierarchies"""
1821 return _IMP_atom.get_by_type(*args)
1824 """create_fragment(IMP::atom::Hierarchies const & ps) -> Hierarchy"""
1825 return _IMP_atom.create_fragment(*args)
1828 """get_internal_bonds(Hierarchy mhd) -> IMP::atom::Bonds"""
1829 return _IMP_atom.get_internal_bonds(*args)
1832 """get_root(Hierarchy h) -> Hierarchy"""
1833 return _IMP_atom.get_root(*args)
1837 show(Hierarchy h, _ostream out=std::cout)
1840 return _IMP_atom.show(*args)
1844 create_rigid_body(IMP::atom::Hierarchies const & h, std::string name=std::string("created rigid body")) -> RigidBody
1845 create_rigid_body(IMP::atom::Hierarchies const & h) -> RigidBody
1846 create_rigid_body(Hierarchy h) -> RigidBody
1848 return _IMP_atom.create_rigid_body(*args)
1851 """create_compatible_rigid_body(Hierarchy h, Hierarchy reference) -> RigidBody"""
1852 return _IMP_atom.create_compatible_rigid_body(*args)
1854 def setup_as_rigid_body(*args):
1855 """setup_as_rigid_body(Hierarchy h) -> RigidBody"""
1856 return _IMP_atom.setup_as_rigid_body(*args)
1859 """get_is_heterogen(Hierarchy h) -> bool"""
1860 return _IMP_atom.get_is_heterogen(*args)
1863 """create_clone(Hierarchy d) -> Hierarchy"""
1864 return _IMP_atom.create_clone(*args)
1867 """create_clone_one(Hierarchy d) -> Hierarchy"""
1868 return _IMP_atom.create_clone_one(*args)
1871 """destroy(Hierarchy d)"""
1872 return _IMP_atom.destroy(*args)
1875 """get_bounding_box(Hierarchy h) -> BoundingBox3D"""
1876 return _IMP_atom.get_bounding_box(*args)
1879 """get_bounding_sphere(Hierarchy h) -> Sphere3D"""
1880 return _IMP_atom.get_bounding_sphere(*args)
1882 """Proxy of C++ IMP::atom::Angle class"""
1883 __swig_setmethods__ = {}
1884 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
1885 __setattr__ =
lambda self, name, value: _swig_setattr(self, Angle, name, value)
1886 __swig_getmethods__ = {}
1887 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
1888 __getattr__ =
lambda self, name: _swig_getattr(self, Angle, name)
1889 def __init__(self, *args):
1891 __init__(IMP::atom::Angle self) -> Angle
1892 __init__(IMP::atom::Angle self, Model m, ::IMP::kernel::ParticleIndex id) -> Angle
1893 __init__(IMP::atom::Angle self, _ParticleAdaptor d) -> Angle
1895 this = _IMP_atom.new_Angle(*args)
1896 try: self.this.append(this)
1897 except: self.this = this
1898 def decorate_particle(*args):
1899 """decorate_particle(Particle p) -> Angle"""
1900 return _IMP_atom.Angle_decorate_particle(*args)
1902 if _newclass:decorate_particle = staticmethod(decorate_particle)
1903 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
1904 def particle_is_instance(*args):
1906 particle_is_instance(Particle p) -> bool
1907 particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
1909 return _IMP_atom.Angle_particle_is_instance(*args)
1911 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
1912 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
1913 def show(self, *args):
1915 show(Angle self, _ostream out=std::cout)
1918 return _IMP_atom.Angle_show(self, *args)
1920 def setup_particle(*args):
1922 setup_particle(Model m, IMP::kernel::ParticleIndex pi, XYZ a, XYZ b, XYZ c) -> Angle
1923 setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c) -> Angle
1925 return _IMP_atom.Angle_setup_particle(*args)
1927 if _newclass:setup_particle = staticmethod(setup_particle)
1928 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
1929 def get_is_setup(*args):
1931 get_is_setup(_ParticleAdaptor p) -> bool
1932 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
1934 return _IMP_atom.Angle_get_is_setup(*args)
1936 if _newclass:get_is_setup = staticmethod(get_is_setup)
1937 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
1938 def get_particle(self, *args):
1940 get_particle(Angle self) -> Particle
1941 get_particle(Angle self, unsigned int i) -> Particle
1943 return _IMP_atom.Angle_get_particle(self, *args)
1945 def get_ideal(self):
1946 """get_ideal(Angle self) -> IMP::Float"""
1947 return _IMP_atom.Angle_get_ideal(self)
1949 def set_ideal(self, *args):
1950 """set_ideal(Angle self, IMP::Float t)"""
1951 return _IMP_atom.Angle_set_ideal(self, *args)
1953 def get_stiffness(self):
1954 """get_stiffness(Angle self) -> IMP::Float"""
1955 return _IMP_atom.Angle_get_stiffness(self)
1957 def set_stiffness(self, *args):
1958 """set_stiffness(Angle self, IMP::Float t)"""
1959 return _IMP_atom.Angle_set_stiffness(self, *args)
1961 def get_particle_key(*args):
1962 """get_particle_key(unsigned int i) -> ParticleIndexKey"""
1963 return _IMP_atom.Angle_get_particle_key(*args)
1965 if _newclass:get_particle_key = staticmethod(get_particle_key)
1966 __swig_getmethods__[
"get_particle_key"] =
lambda x: get_particle_key
1967 def get_ideal_key():
1968 """get_ideal_key() -> FloatKey"""
1969 return _IMP_atom.Angle_get_ideal_key()
1971 if _newclass:get_ideal_key = staticmethod(get_ideal_key)
1972 __swig_getmethods__[
"get_ideal_key"] =
lambda x: get_ideal_key
1973 def get_stiffness_key():
1974 """get_stiffness_key() -> FloatKey"""
1975 return _IMP_atom.Angle_get_stiffness_key()
1977 if _newclass:get_stiffness_key = staticmethod(get_stiffness_key)
1978 __swig_getmethods__[
"get_stiffness_key"] =
lambda x: get_stiffness_key
1979 def add_attribute(self, *args):
1981 add_attribute(Angle self, FloatKey k, IMP::Float v, bool opt)
1982 add_attribute(Angle self, FloatKey a0, IMP::Float a1)
1983 add_attribute(Angle self, IntKey a0, IMP::Int a1)
1984 add_attribute(Angle self, StringKey a0, IMP::String a1)
1985 add_attribute(Angle self, ParticleIndexKey a0, Particle a1)
1986 add_attribute(Angle self, ObjectKey a0, IMP::Object * a1)
1988 return _IMP_atom.Angle_add_attribute(self, *args)
1990 def get_value(self, *args):
1992 get_value(Angle self, FloatKey a0) -> IMP::Float
1993 get_value(Angle self, IntKey a0) -> IMP::Int
1994 get_value(Angle self, StringKey a0) -> IMP::String
1995 get_value(Angle self, ParticleIndexKey a0) -> Particle
1996 get_value(Angle self, ObjectKey a0) -> IMP::Object *
1998 return _IMP_atom.Angle_get_value(self, *args)
2000 def set_value(self, *args):
2002 set_value(Angle self, FloatKey a0, IMP::Float a1)
2003 set_value(Angle self, IntKey a0, IMP::Int a1)
2004 set_value(Angle self, StringKey a0, IMP::String a1)
2005 set_value(Angle self, ParticleIndexKey a0, Particle a1)
2006 set_value(Angle self, ObjectKey a0, IMP::Object * a1)
2008 return _IMP_atom.Angle_set_value(self, *args)
2010 def remove_attribute(self, *args):
2012 remove_attribute(Angle self, FloatKey a0)
2013 remove_attribute(Angle self, IntKey a0)
2014 remove_attribute(Angle self, StringKey a0)
2015 remove_attribute(Angle self, ParticleIndexKey a0)
2016 remove_attribute(Angle self, ObjectKey a0)
2018 return _IMP_atom.Angle_remove_attribute(self, *args)
2020 def has_attribute(self, *args):
2022 has_attribute(Angle self, FloatKey a0) -> bool
2023 has_attribute(Angle self, IntKey a0) -> bool
2024 has_attribute(Angle self, StringKey a0) -> bool
2025 has_attribute(Angle self, ParticleIndexKey a0) -> bool
2026 has_attribute(Angle self, ObjectKey a0) -> bool
2028 return _IMP_atom.Angle_has_attribute(self, *args)
2030 def get_derivative(self, *args):
2031 """get_derivative(Angle self, FloatKey a0) -> double"""
2032 return _IMP_atom.Angle_get_derivative(self, *args)
2035 """get_name(Angle self) -> std::string"""
2036 return _IMP_atom.Angle_get_name(self)
2038 def clear_caches(self):
2039 """clear_caches(Angle self)"""
2040 return _IMP_atom.Angle_clear_caches(self)
2042 def set_name(self, *args):
2043 """set_name(Angle self, std::string a0)"""
2044 return _IMP_atom.Angle_set_name(self, *args)
2047 """set_check_level(Angle self, IMP::base::CheckLevel a0)"""
2048 return _IMP_atom.Angle_set_check_level(self, *args)
2050 def add_to_derivative(self, *args):
2051 """add_to_derivative(Angle self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2052 return _IMP_atom.Angle_add_to_derivative(self, *args)
2054 def set_is_optimized(self, *args):
2055 """set_is_optimized(Angle self, FloatKey a0, bool a1)"""
2056 return _IMP_atom.Angle_set_is_optimized(self, *args)
2058 def get_is_optimized(self, *args):
2059 """get_is_optimized(Angle self, FloatKey a0) -> bool"""
2060 return _IMP_atom.Angle_get_is_optimized(self, *args)
2063 """get_check_level(Angle self) -> IMP::base::CheckLevel"""
2064 return _IMP_atom.Angle_get_check_level(self)
2066 def __eq__(self, *args):
2068 __eq__(Angle self, Angle o) -> bool
2069 __eq__(Angle self, Particle d) -> bool
2071 return _IMP_atom.Angle___eq__(self, *args)
2073 def __ne__(self, *args):
2075 __ne__(Angle self, Angle o) -> bool
2076 __ne__(Angle self, Particle d) -> bool
2078 return _IMP_atom.Angle___ne__(self, *args)
2080 def __le__(self, *args):
2082 __le__(Angle self, Angle o) -> bool
2083 __le__(Angle self, Particle d) -> bool
2085 return _IMP_atom.Angle___le__(self, *args)
2087 def __lt__(self, *args):
2089 __lt__(Angle self, Angle o) -> bool
2090 __lt__(Angle self, Particle d) -> bool
2092 return _IMP_atom.Angle___lt__(self, *args)
2094 def __ge__(self, *args):
2096 __ge__(Angle self, Angle o) -> bool
2097 __ge__(Angle self, Particle d) -> bool
2099 return _IMP_atom.Angle___ge__(self, *args)
2101 def __gt__(self, *args):
2103 __gt__(Angle self, Angle o) -> bool
2104 __gt__(Angle self, Particle d) -> bool
2106 return _IMP_atom.Angle___gt__(self, *args)
2109 """__str__(Angle self) -> std::string"""
2110 return _IMP_atom.Angle___str__(self)
2113 """__repr__(Angle self) -> std::string"""
2114 return _IMP_atom.Angle___repr__(self)
2116 __swig_destroy__ = _IMP_atom.delete_Angle
2117 __del__ =
lambda self :
None;
2118 Angle_swigregister = _IMP_atom.Angle_swigregister
2119 Angle_swigregister(Angle)
2121 def Angle_decorate_particle(*args):
2122 """Angle_decorate_particle(Particle p) -> Angle"""
2123 return _IMP_atom.Angle_decorate_particle(*args)
2125 def Angle_particle_is_instance(*args):
2127 particle_is_instance(Particle p) -> bool
2128 Angle_particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
2130 return _IMP_atom.Angle_particle_is_instance(*args)
2132 def Angle_setup_particle(*args):
2134 setup_particle(Model m, IMP::kernel::ParticleIndex pi, XYZ a, XYZ b, XYZ c) -> Angle
2135 Angle_setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c) -> Angle
2137 return _IMP_atom.Angle_setup_particle(*args)
2139 def Angle_get_is_setup(*args):
2141 get_is_setup(_ParticleAdaptor p) -> bool
2142 Angle_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
2144 return _IMP_atom.Angle_get_is_setup(*args)
2146 def Angle_get_particle_key(*args):
2147 """Angle_get_particle_key(unsigned int i) -> ParticleIndexKey"""
2148 return _IMP_atom.Angle_get_particle_key(*args)
2150 def Angle_get_ideal_key():
2151 """Angle_get_ideal_key() -> FloatKey"""
2152 return _IMP_atom.Angle_get_ideal_key()
2154 def Angle_get_stiffness_key():
2155 """Angle_get_stiffness_key() -> FloatKey"""
2156 return _IMP_atom.Angle_get_stiffness_key()
2159 """Proxy of C++ IMP::atom::Dihedral class"""
2160 __swig_setmethods__ = {}
2161 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2162 __setattr__ =
lambda self, name, value: _swig_setattr(self, Dihedral, name, value)
2163 __swig_getmethods__ = {}
2164 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2165 __getattr__ =
lambda self, name: _swig_getattr(self, Dihedral, name)
2166 def __init__(self, *args):
2168 __init__(IMP::atom::Dihedral self) -> Dihedral
2169 __init__(IMP::atom::Dihedral self, Model m, ::IMP::kernel::ParticleIndex id) -> Dihedral
2170 __init__(IMP::atom::Dihedral self, _ParticleAdaptor d) -> Dihedral
2172 this = _IMP_atom.new_Dihedral(*args)
2173 try: self.this.append(this)
2174 except: self.this = this
2175 def decorate_particle(*args):
2176 """decorate_particle(Particle p) -> Dihedral"""
2177 return _IMP_atom.Dihedral_decorate_particle(*args)
2179 if _newclass:decorate_particle = staticmethod(decorate_particle)
2180 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
2181 def particle_is_instance(*args):
2183 particle_is_instance(Particle p) -> bool
2184 particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
2186 return _IMP_atom.Dihedral_particle_is_instance(*args)
2188 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
2189 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
2190 def show(self, *args):
2192 show(Dihedral self, _ostream out=std::cout)
2195 return _IMP_atom.Dihedral_show(self, *args)
2197 def setup_particle(*args):
2199 setup_particle(Model m, IMP::kernel::ParticleIndex pi, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2200 setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2202 return _IMP_atom.Dihedral_setup_particle(*args)
2204 if _newclass:setup_particle = staticmethod(setup_particle)
2205 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
2206 def get_is_setup(*args):
2208 get_is_setup(_ParticleAdaptor p) -> bool
2209 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
2211 return _IMP_atom.Dihedral_get_is_setup(*args)
2213 if _newclass:get_is_setup = staticmethod(get_is_setup)
2214 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
2215 def get_particle(self, *args):
2217 get_particle(Dihedral self) -> Particle
2218 get_particle(Dihedral self, unsigned int i) -> Particle
2220 return _IMP_atom.Dihedral_get_particle(self, *args)
2222 def get_ideal(self):
2223 """get_ideal(Dihedral self) -> IMP::Float"""
2224 return _IMP_atom.Dihedral_get_ideal(self)
2226 def set_ideal(self, *args):
2227 """set_ideal(Dihedral self, IMP::Float t)"""
2228 return _IMP_atom.Dihedral_set_ideal(self, *args)
2230 def get_multiplicity(self):
2231 """get_multiplicity(Dihedral self) -> IMP::Int"""
2232 return _IMP_atom.Dihedral_get_multiplicity(self)
2234 def set_multiplicity(self, *args):
2235 """set_multiplicity(Dihedral self, IMP::Int t)"""
2236 return _IMP_atom.Dihedral_set_multiplicity(self, *args)
2238 def get_stiffness(self):
2239 """get_stiffness(Dihedral self) -> IMP::Float"""
2240 return _IMP_atom.Dihedral_get_stiffness(self)
2242 def set_stiffness(self, *args):
2243 """set_stiffness(Dihedral self, IMP::Float t)"""
2244 return _IMP_atom.Dihedral_set_stiffness(self, *args)
2246 def get_particle_key(*args):
2247 """get_particle_key(unsigned int i) -> ParticleIndexKey"""
2248 return _IMP_atom.Dihedral_get_particle_key(*args)
2250 if _newclass:get_particle_key = staticmethod(get_particle_key)
2251 __swig_getmethods__[
"get_particle_key"] =
lambda x: get_particle_key
2252 def get_ideal_key():
2253 """get_ideal_key() -> FloatKey"""
2254 return _IMP_atom.Dihedral_get_ideal_key()
2256 if _newclass:get_ideal_key = staticmethod(get_ideal_key)
2257 __swig_getmethods__[
"get_ideal_key"] =
lambda x: get_ideal_key
2258 def get_multiplicity_key():
2259 """get_multiplicity_key() -> IntKey"""
2260 return _IMP_atom.Dihedral_get_multiplicity_key()
2262 if _newclass:get_multiplicity_key = staticmethod(get_multiplicity_key)
2263 __swig_getmethods__[
"get_multiplicity_key"] =
lambda x: get_multiplicity_key
2264 def get_stiffness_key():
2265 """get_stiffness_key() -> FloatKey"""
2266 return _IMP_atom.Dihedral_get_stiffness_key()
2268 if _newclass:get_stiffness_key = staticmethod(get_stiffness_key)
2269 __swig_getmethods__[
"get_stiffness_key"] =
lambda x: get_stiffness_key
2270 def add_attribute(self, *args):
2272 add_attribute(Dihedral self, FloatKey k, IMP::Float v, bool opt)
2273 add_attribute(Dihedral self, FloatKey a0, IMP::Float a1)
2274 add_attribute(Dihedral self, IntKey a0, IMP::Int a1)
2275 add_attribute(Dihedral self, StringKey a0, IMP::String a1)
2276 add_attribute(Dihedral self, ParticleIndexKey a0, Particle a1)
2277 add_attribute(Dihedral self, ObjectKey a0, IMP::Object * a1)
2279 return _IMP_atom.Dihedral_add_attribute(self, *args)
2281 def get_value(self, *args):
2283 get_value(Dihedral self, FloatKey a0) -> IMP::Float
2284 get_value(Dihedral self, IntKey a0) -> IMP::Int
2285 get_value(Dihedral self, StringKey a0) -> IMP::String
2286 get_value(Dihedral self, ParticleIndexKey a0) -> Particle
2287 get_value(Dihedral self, ObjectKey a0) -> IMP::Object *
2289 return _IMP_atom.Dihedral_get_value(self, *args)
2291 def set_value(self, *args):
2293 set_value(Dihedral self, FloatKey a0, IMP::Float a1)
2294 set_value(Dihedral self, IntKey a0, IMP::Int a1)
2295 set_value(Dihedral self, StringKey a0, IMP::String a1)
2296 set_value(Dihedral self, ParticleIndexKey a0, Particle a1)
2297 set_value(Dihedral self, ObjectKey a0, IMP::Object * a1)
2299 return _IMP_atom.Dihedral_set_value(self, *args)
2301 def remove_attribute(self, *args):
2303 remove_attribute(Dihedral self, FloatKey a0)
2304 remove_attribute(Dihedral self, IntKey a0)
2305 remove_attribute(Dihedral self, StringKey a0)
2306 remove_attribute(Dihedral self, ParticleIndexKey a0)
2307 remove_attribute(Dihedral self, ObjectKey a0)
2309 return _IMP_atom.Dihedral_remove_attribute(self, *args)
2311 def has_attribute(self, *args):
2313 has_attribute(Dihedral self, FloatKey a0) -> bool
2314 has_attribute(Dihedral self, IntKey a0) -> bool
2315 has_attribute(Dihedral self, StringKey a0) -> bool
2316 has_attribute(Dihedral self, ParticleIndexKey a0) -> bool
2317 has_attribute(Dihedral self, ObjectKey a0) -> bool
2319 return _IMP_atom.Dihedral_has_attribute(self, *args)
2321 def get_derivative(self, *args):
2322 """get_derivative(Dihedral self, FloatKey a0) -> double"""
2323 return _IMP_atom.Dihedral_get_derivative(self, *args)
2326 """get_name(Dihedral self) -> std::string"""
2327 return _IMP_atom.Dihedral_get_name(self)
2329 def clear_caches(self):
2330 """clear_caches(Dihedral self)"""
2331 return _IMP_atom.Dihedral_clear_caches(self)
2333 def set_name(self, *args):
2334 """set_name(Dihedral self, std::string a0)"""
2335 return _IMP_atom.Dihedral_set_name(self, *args)
2338 """set_check_level(Dihedral self, IMP::base::CheckLevel a0)"""
2339 return _IMP_atom.Dihedral_set_check_level(self, *args)
2341 def add_to_derivative(self, *args):
2342 """add_to_derivative(Dihedral self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2343 return _IMP_atom.Dihedral_add_to_derivative(self, *args)
2345 def set_is_optimized(self, *args):
2346 """set_is_optimized(Dihedral self, FloatKey a0, bool a1)"""
2347 return _IMP_atom.Dihedral_set_is_optimized(self, *args)
2349 def get_is_optimized(self, *args):
2350 """get_is_optimized(Dihedral self, FloatKey a0) -> bool"""
2351 return _IMP_atom.Dihedral_get_is_optimized(self, *args)
2354 """get_check_level(Dihedral self) -> IMP::base::CheckLevel"""
2355 return _IMP_atom.Dihedral_get_check_level(self)
2357 def __eq__(self, *args):
2359 __eq__(Dihedral self, Dihedral o) -> bool
2360 __eq__(Dihedral self, Particle d) -> bool
2362 return _IMP_atom.Dihedral___eq__(self, *args)
2364 def __ne__(self, *args):
2366 __ne__(Dihedral self, Dihedral o) -> bool
2367 __ne__(Dihedral self, Particle d) -> bool
2369 return _IMP_atom.Dihedral___ne__(self, *args)
2371 def __le__(self, *args):
2373 __le__(Dihedral self, Dihedral o) -> bool
2374 __le__(Dihedral self, Particle d) -> bool
2376 return _IMP_atom.Dihedral___le__(self, *args)
2378 def __lt__(self, *args):
2380 __lt__(Dihedral self, Dihedral o) -> bool
2381 __lt__(Dihedral self, Particle d) -> bool
2383 return _IMP_atom.Dihedral___lt__(self, *args)
2385 def __ge__(self, *args):
2387 __ge__(Dihedral self, Dihedral o) -> bool
2388 __ge__(Dihedral self, Particle d) -> bool
2390 return _IMP_atom.Dihedral___ge__(self, *args)
2392 def __gt__(self, *args):
2394 __gt__(Dihedral self, Dihedral o) -> bool
2395 __gt__(Dihedral self, Particle d) -> bool
2397 return _IMP_atom.Dihedral___gt__(self, *args)
2400 """__str__(Dihedral self) -> std::string"""
2401 return _IMP_atom.Dihedral___str__(self)
2404 """__repr__(Dihedral self) -> std::string"""
2405 return _IMP_atom.Dihedral___repr__(self)
2407 __swig_destroy__ = _IMP_atom.delete_Dihedral
2408 __del__ =
lambda self :
None;
2409 Dihedral_swigregister = _IMP_atom.Dihedral_swigregister
2410 Dihedral_swigregister(Dihedral)
2412 def Dihedral_decorate_particle(*args):
2413 """Dihedral_decorate_particle(Particle p) -> Dihedral"""
2414 return _IMP_atom.Dihedral_decorate_particle(*args)
2416 def Dihedral_particle_is_instance(*args):
2418 particle_is_instance(Particle p) -> bool
2419 Dihedral_particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
2421 return _IMP_atom.Dihedral_particle_is_instance(*args)
2423 def Dihedral_setup_particle(*args):
2425 setup_particle(Model m, IMP::kernel::ParticleIndex pi, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2426 Dihedral_setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2428 return _IMP_atom.Dihedral_setup_particle(*args)
2430 def Dihedral_get_is_setup(*args):
2432 get_is_setup(_ParticleAdaptor p) -> bool
2433 Dihedral_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
2435 return _IMP_atom.Dihedral_get_is_setup(*args)
2437 def Dihedral_get_particle_key(*args):
2438 """Dihedral_get_particle_key(unsigned int i) -> ParticleIndexKey"""
2439 return _IMP_atom.Dihedral_get_particle_key(*args)
2441 def Dihedral_get_ideal_key():
2442 """Dihedral_get_ideal_key() -> FloatKey"""
2443 return _IMP_atom.Dihedral_get_ideal_key()
2445 def Dihedral_get_multiplicity_key():
2446 """Dihedral_get_multiplicity_key() -> IntKey"""
2447 return _IMP_atom.Dihedral_get_multiplicity_key()
2449 def Dihedral_get_stiffness_key():
2450 """Dihedral_get_stiffness_key() -> FloatKey"""
2451 return _IMP_atom.Dihedral_get_stiffness_key()
2454 """Proxy of C++ IMP::atom::SmoothingFunction class"""
2455 __swig_setmethods__ = {}
2456 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2457 __setattr__ =
lambda self, name, value: _swig_setattr(self, SmoothingFunction, name, value)
2458 __swig_getmethods__ = {}
2459 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2460 __getattr__ =
lambda self, name: _swig_getattr(self, SmoothingFunction, name)
2461 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined - class is abstract")
2462 def __call__(self, *args):
2464 __call__(SmoothingFunction self, double score, double distance) -> double
2465 __call__(SmoothingFunction self, double score, double deriv, double distance) -> IMP::DerivativePair
2467 return _IMP_atom.SmoothingFunction___call__(self, *args)
2469 __swig_destroy__ = _IMP_atom.delete_SmoothingFunction
2470 __del__ =
lambda self :
None;
2472 """__str__(SmoothingFunction self) -> std::string"""
2473 return _IMP_atom.SmoothingFunction___str__(self)
2476 """__repr__(SmoothingFunction self) -> std::string"""
2477 return _IMP_atom.SmoothingFunction___repr__(self)
2480 return _object_cast_to_SmoothingFunction(o)
2481 get_from = staticmethod(get_from)
2483 SmoothingFunction_swigregister = _IMP_atom.SmoothingFunction_swigregister
2484 SmoothingFunction_swigregister(SmoothingFunction)
2486 class ForceSwitch(SmoothingFunction):
2487 """Proxy of C++ IMP::atom::ForceSwitch class"""
2488 __swig_setmethods__ = {}
2489 for _s
in [SmoothingFunction]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2490 __setattr__ =
lambda self, name, value: _swig_setattr(self, ForceSwitch, name, value)
2491 __swig_getmethods__ = {}
2492 for _s
in [SmoothingFunction]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2493 __getattr__ =
lambda self, name: _swig_getattr(self, ForceSwitch, name)
2494 def __init__(self, *args):
2495 """__init__(IMP::atom::ForceSwitch self, double min_distance, double max_distance) -> ForceSwitch"""
2496 this = _IMP_atom.new_ForceSwitch(*args)
2497 try: self.this.append(this)
2498 except: self.this = this
2499 def __call__(self, *args):
2501 __call__(ForceSwitch self, double score, double distance) -> double
2502 __call__(ForceSwitch self, double score, double deriv, double distance) -> IMP::DerivativePair
2504 return _IMP_atom.ForceSwitch___call__(self, *args)
2506 def get_version_info(self):
2507 """get_version_info(ForceSwitch self) -> VersionInfo"""
2508 return _IMP_atom.ForceSwitch_get_version_info(self)
2510 __swig_destroy__ = _IMP_atom.delete_ForceSwitch
2511 __del__ =
lambda self :
None;
2513 """__str__(ForceSwitch self) -> std::string"""
2514 return _IMP_atom.ForceSwitch___str__(self)
2517 """__repr__(ForceSwitch self) -> std::string"""
2518 return _IMP_atom.ForceSwitch___repr__(self)
2521 return _object_cast_to_ForceSwitch(o)
2522 get_from = staticmethod(get_from)
2524 ForceSwitch_swigregister = _IMP_atom.ForceSwitch_swigregister
2525 ForceSwitch_swigregister(ForceSwitch)
2528 """Proxy of C++ IMP::atom::AngleSingletonScore class"""
2529 __swig_setmethods__ = {}
2531 __setattr__ =
lambda self, name, value: _swig_setattr(self, AngleSingletonScore, name, value)
2532 __swig_getmethods__ = {}
2534 __getattr__ =
lambda self, name: _swig_getattr(self, AngleSingletonScore, name)
2535 def __init__(self, *args):
2536 """__init__(IMP::atom::AngleSingletonScore self, UnaryFunction f) -> AngleSingletonScore"""
2537 this = _IMP_atom.new_AngleSingletonScore(*args)
2538 try: self.this.append(this)
2539 except: self.this = this
2540 def do_get_inputs(self, *args):
2541 """do_get_inputs(AngleSingletonScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2542 return _IMP_atom.AngleSingletonScore_do_get_inputs(self, *args)
2544 def get_version_info(self):
2545 """get_version_info(AngleSingletonScore self) -> VersionInfo"""
2546 return _IMP_atom.AngleSingletonScore_get_version_info(self)
2548 __swig_destroy__ = _IMP_atom.delete_AngleSingletonScore
2549 __del__ =
lambda self :
None;
2551 """__str__(AngleSingletonScore self) -> std::string"""
2552 return _IMP_atom.AngleSingletonScore___str__(self)
2555 """__repr__(AngleSingletonScore self) -> std::string"""
2556 return _IMP_atom.AngleSingletonScore___repr__(self)
2559 return _object_cast_to_AngleSingletonScore(o)
2560 get_from = staticmethod(get_from)
2562 AngleSingletonScore_swigregister = _IMP_atom.AngleSingletonScore_swigregister
2563 AngleSingletonScore_swigregister(AngleSingletonScore)
2566 """Proxy of C++ IMP::atom::BondEndpointsRefiner class"""
2567 __swig_setmethods__ = {}
2568 for _s
in [
IMP.kernel.Refiner]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2569 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondEndpointsRefiner, name, value)
2570 __swig_getmethods__ = {}
2571 for _s
in [
IMP.kernel.Refiner]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2572 __getattr__ =
lambda self, name: _swig_getattr(self, BondEndpointsRefiner, name)
2574 """__init__(IMP::atom::BondEndpointsRefiner self) -> BondEndpointsRefiner"""
2575 this = _IMP_atom.new_BondEndpointsRefiner()
2576 try: self.this.append(this)
2577 except: self.this = this
2578 def do_get_inputs(self, *args):
2579 """do_get_inputs(BondEndpointsRefiner self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2580 return _IMP_atom.BondEndpointsRefiner_do_get_inputs(self, *args)
2582 def get_version_info(self):
2583 """get_version_info(BondEndpointsRefiner self) -> VersionInfo"""
2584 return _IMP_atom.BondEndpointsRefiner_get_version_info(self)
2586 __swig_destroy__ = _IMP_atom.delete_BondEndpointsRefiner
2587 __del__ =
lambda self :
None;
2589 """__str__(BondEndpointsRefiner self) -> std::string"""
2590 return _IMP_atom.BondEndpointsRefiner___str__(self)
2593 """__repr__(BondEndpointsRefiner self) -> std::string"""
2594 return _IMP_atom.BondEndpointsRefiner___repr__(self)
2597 return _object_cast_to_BondEndpointsRefiner(o)
2598 get_from = staticmethod(get_from)
2600 BondEndpointsRefiner_swigregister = _IMP_atom.BondEndpointsRefiner_swigregister
2601 BondEndpointsRefiner_swigregister(BondEndpointsRefiner)
2604 """Proxy of C++ IMP::atom::BondPairContainer class"""
2605 __swig_setmethods__ = {}
2607 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondPairContainer, name, value)
2608 __swig_getmethods__ = {}
2610 __getattr__ =
lambda self, name: _swig_getattr(self, BondPairContainer, name)
2611 def __init__(self, *args):
2612 """__init__(IMP::atom::BondPairContainer self, SingletonContainer sc) -> BondPairContainer"""
2613 this = _IMP_atom.new_BondPairContainer(*args)
2614 try: self.this.append(this)
2615 except: self.this = this
2616 def do_before_evaluate(self):
2617 """do_before_evaluate(BondPairContainer self)"""
2618 return _IMP_atom.BondPairContainer_do_before_evaluate(self)
2620 def do_get_inputs(self):
2621 """do_get_inputs(BondPairContainer self) -> IMP::kernel::ModelObjectsTemp"""
2622 return _IMP_atom.BondPairContainer_do_get_inputs(self)
2624 def do_apply(self, *args):
2625 """do_apply(BondPairContainer self, PairModifier sm)"""
2626 return _IMP_atom.BondPairContainer_do_apply(self, *args)
2628 def get_version_info(self):
2629 """get_version_info(BondPairContainer self) -> VersionInfo"""
2630 return _IMP_atom.BondPairContainer_get_version_info(self)
2632 __swig_destroy__ = _IMP_atom.delete_BondPairContainer
2633 __del__ =
lambda self :
None;
2635 """__str__(BondPairContainer self) -> std::string"""
2636 return _IMP_atom.BondPairContainer___str__(self)
2639 """__repr__(BondPairContainer self) -> std::string"""
2640 return _IMP_atom.BondPairContainer___repr__(self)
2643 return _object_cast_to_BondPairContainer(o)
2644 get_from = staticmethod(get_from)
2646 BondPairContainer_swigregister = _IMP_atom.BondPairContainer_swigregister
2647 BondPairContainer_swigregister(BondPairContainer)
2650 """Proxy of C++ IMP::atom::BondSingletonScore class"""
2651 __swig_setmethods__ = {}
2653 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondSingletonScore, name, value)
2654 __swig_getmethods__ = {}
2656 __getattr__ =
lambda self, name: _swig_getattr(self, BondSingletonScore, name)
2657 def __init__(self, *args):
2658 """__init__(IMP::atom::BondSingletonScore self, UnaryFunction f) -> BondSingletonScore"""
2659 this = _IMP_atom.new_BondSingletonScore(*args)
2660 try: self.this.append(this)
2661 except: self.this = this
2662 def get_unary_function(self):
2663 """get_unary_function(BondSingletonScore self) -> UnaryFunction"""
2664 return _IMP_atom.BondSingletonScore_get_unary_function(self)
2666 def do_get_inputs(self, *args):
2667 """do_get_inputs(BondSingletonScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2668 return _IMP_atom.BondSingletonScore_do_get_inputs(self, *args)
2670 def get_version_info(self):
2671 """get_version_info(BondSingletonScore self) -> VersionInfo"""
2672 return _IMP_atom.BondSingletonScore_get_version_info(self)
2674 __swig_destroy__ = _IMP_atom.delete_BondSingletonScore
2675 __del__ =
lambda self :
None;
2677 """__str__(BondSingletonScore self) -> std::string"""
2678 return _IMP_atom.BondSingletonScore___str__(self)
2681 """__repr__(BondSingletonScore self) -> std::string"""
2682 return _IMP_atom.BondSingletonScore___repr__(self)
2685 return _object_cast_to_BondSingletonScore(o)
2686 get_from = staticmethod(get_from)
2688 BondSingletonScore_swigregister = _IMP_atom.BondSingletonScore_swigregister
2689 BondSingletonScore_swigregister(BondSingletonScore)
2692 """Proxy of C++ IMP::atom::DihedralSingletonScore class"""
2693 __swig_setmethods__ = {}
2695 __setattr__ =
lambda self, name, value: _swig_setattr(self, DihedralSingletonScore, name, value)
2696 __swig_getmethods__ = {}
2698 __getattr__ =
lambda self, name: _swig_getattr(self, DihedralSingletonScore, name)
2700 """__init__(IMP::atom::DihedralSingletonScore self) -> DihedralSingletonScore"""
2701 this = _IMP_atom.new_DihedralSingletonScore()
2702 try: self.this.append(this)
2703 except: self.this = this
2704 def do_get_inputs(self, *args):
2705 """do_get_inputs(DihedralSingletonScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2706 return _IMP_atom.DihedralSingletonScore_do_get_inputs(self, *args)
2708 def get_version_info(self):
2709 """get_version_info(DihedralSingletonScore self) -> VersionInfo"""
2710 return _IMP_atom.DihedralSingletonScore_get_version_info(self)
2712 __swig_destroy__ = _IMP_atom.delete_DihedralSingletonScore
2713 __del__ =
lambda self :
None;
2715 """__str__(DihedralSingletonScore self) -> std::string"""
2716 return _IMP_atom.DihedralSingletonScore___str__(self)
2719 """__repr__(DihedralSingletonScore self) -> std::string"""
2720 return _IMP_atom.DihedralSingletonScore___repr__(self)
2723 return _object_cast_to_DihedralSingletonScore(o)
2724 get_from = staticmethod(get_from)
2726 DihedralSingletonScore_swigregister = _IMP_atom.DihedralSingletonScore_swigregister
2727 DihedralSingletonScore_swigregister(DihedralSingletonScore)
2730 """Proxy of C++ IMP::atom::ImproperSingletonScore class"""
2731 __swig_setmethods__ = {}
2733 __setattr__ =
lambda self, name, value: _swig_setattr(self, ImproperSingletonScore, name, value)
2734 __swig_getmethods__ = {}
2736 __getattr__ =
lambda self, name: _swig_getattr(self, ImproperSingletonScore, name)
2737 def __init__(self, *args):
2738 """__init__(IMP::atom::ImproperSingletonScore self, UnaryFunction f) -> ImproperSingletonScore"""
2739 this = _IMP_atom.new_ImproperSingletonScore(*args)
2740 try: self.this.append(this)
2741 except: self.this = this
2742 def do_get_inputs(self, *args):
2743 """do_get_inputs(ImproperSingletonScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2744 return _IMP_atom.ImproperSingletonScore_do_get_inputs(self, *args)
2746 def get_version_info(self):
2747 """get_version_info(ImproperSingletonScore self) -> VersionInfo"""
2748 return _IMP_atom.ImproperSingletonScore_get_version_info(self)
2750 __swig_destroy__ = _IMP_atom.delete_ImproperSingletonScore
2751 __del__ =
lambda self :
None;
2753 """__str__(ImproperSingletonScore self) -> std::string"""
2754 return _IMP_atom.ImproperSingletonScore___str__(self)
2757 """__repr__(ImproperSingletonScore self) -> std::string"""
2758 return _IMP_atom.ImproperSingletonScore___repr__(self)
2761 return _object_cast_to_ImproperSingletonScore(o)
2762 get_from = staticmethod(get_from)
2764 ImproperSingletonScore_swigregister = _IMP_atom.ImproperSingletonScore_swigregister
2765 ImproperSingletonScore_swigregister(ImproperSingletonScore)
2768 """Proxy of C++ IMP::atom::CoverBond class"""
2769 __swig_setmethods__ = {}
2771 __setattr__ =
lambda self, name, value: _swig_setattr(self, CoverBond, name, value)
2772 __swig_getmethods__ = {}
2774 __getattr__ =
lambda self, name: _swig_getattr(self, CoverBond, name)
2776 """__init__(IMP::atom::CoverBond self) -> CoverBond"""
2777 this = _IMP_atom.new_CoverBond()
2778 try: self.this.append(this)
2779 except: self.this = this
2780 def do_get_inputs(self, *args):
2781 """do_get_inputs(CoverBond self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2782 return _IMP_atom.CoverBond_do_get_inputs(self, *args)
2784 def do_get_outputs(self, *args):
2785 """do_get_outputs(CoverBond self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2786 return _IMP_atom.CoverBond_do_get_outputs(self, *args)
2788 def get_version_info(self):
2789 """get_version_info(CoverBond self) -> VersionInfo"""
2790 return _IMP_atom.CoverBond_get_version_info(self)
2792 __swig_destroy__ = _IMP_atom.delete_CoverBond
2793 __del__ =
lambda self :
None;
2795 """__str__(CoverBond self) -> std::string"""
2796 return _IMP_atom.CoverBond___str__(self)
2799 """__repr__(CoverBond self) -> std::string"""
2800 return _IMP_atom.CoverBond___repr__(self)
2803 return _object_cast_to_CoverBond(o)
2804 get_from = staticmethod(get_from)
2806 CoverBond_swigregister = _IMP_atom.CoverBond_swigregister
2807 CoverBond_swigregister(CoverBond)
2810 """Proxy of C++ IMP::atom::Simulator class"""
2811 __swig_setmethods__ = {}
2812 for _s
in [
IMP.kernel.Optimizer]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2813 __setattr__ =
lambda self, name, value: _swig_setattr(self, Simulator, name, value)
2814 __swig_getmethods__ = {}
2815 for _s
in [
IMP.kernel.Optimizer]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2816 __getattr__ =
lambda self, name: _swig_getattr(self, Simulator, name)
2817 def __init__(self, *args):
2819 __init__(IMP::atom::Simulator self, Model m, std::string name="Simulator %1%", double wave_factor=1.0) -> Simulator
2820 __init__(IMP::atom::Simulator self, Model m, std::string name="Simulator %1%") -> Simulator
2821 __init__(IMP::atom::Simulator self, Model m) -> Simulator
2823 if self.__class__ == Simulator:
2827 this = _IMP_atom.new_Simulator(_self, *args)
2828 try: self.this.append(this)
2829 except: self.this = this
2830 if self.__class__ != Simulator:
2832 IMP.base._director_objects.register(self)
2836 def simulate(self, *args):
2837 """simulate(Simulator self, double time_in_fs) -> double"""
2838 return _IMP_atom.Simulator_simulate(self, *args)
2840 def simulate_wave(self, *args):
2842 simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0, double base=1.5) -> double
2843 simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0) -> double
2844 simulate_wave(Simulator self, double time_in_fs) -> double
2846 return _IMP_atom.Simulator_simulate_wave(self, *args)
2848 def get_temperature(self):
2849 """get_temperature(Simulator self) -> double"""
2850 return _IMP_atom.Simulator_get_temperature(self)
2852 def set_temperature(self, *args):
2853 """set_temperature(Simulator self, double d)"""
2854 return _IMP_atom.Simulator_set_temperature(self, *args)
2856 def set_maximum_time_step(self, *args):
2857 """set_maximum_time_step(Simulator self, double ts)"""
2858 return _IMP_atom.Simulator_set_maximum_time_step(self, *args)
2860 def get_maximum_time_step(self):
2861 """get_maximum_time_step(Simulator self) -> double"""
2862 return _IMP_atom.Simulator_get_maximum_time_step(self)
2864 def get_last_time_step(self):
2865 """get_last_time_step(Simulator self) -> double"""
2866 return _IMP_atom.Simulator_get_last_time_step(self)
2868 def set_time_step(self, *args):
2869 """set_time_step(Simulator self, double ts)"""
2870 return _IMP_atom.Simulator_set_time_step(self, *args)
2873 """get_kt(Simulator self) -> double"""
2874 return _IMP_atom.Simulator_get_kt(self)
2876 def get_current_time(self):
2877 """get_current_time(Simulator self) -> double"""
2878 return _IMP_atom.Simulator_get_current_time(self)
2880 def set_current_time(self, *args):
2881 """set_current_time(Simulator self, double ct)"""
2882 return _IMP_atom.Simulator_set_current_time(self, *args)
2884 def get_simulation_particles(self):
2885 """get_simulation_particles(Simulator self) -> IMP::kernel::ParticlesTemp"""
2886 return _IMP_atom.Simulator_get_simulation_particles(self)
2888 def get_simulation_particle_indexes(self):
2889 """get_simulation_particle_indexes(Simulator self) -> IMP::kernel::ParticleIndexes"""
2890 return _IMP_atom.Simulator_get_simulation_particle_indexes(self)
2892 def remove_particle(self, *args):
2893 """remove_particle(Simulator self, Particle d)"""
2894 return _IMP_atom.Simulator_remove_particle(self, *args)
2896 def remove_particles(self, *args):
2897 """remove_particles(Simulator self, IMP::kernel::Particles const & d)"""
2898 return _IMP_atom.Simulator_remove_particles(self, *args)
2900 def set_particles(self, *args):
2901 """set_particles(Simulator self, IMP::kernel::Particles const & ps)"""
2902 return _IMP_atom.Simulator_set_particles(self, *args)
2904 def set_particles_order(self, *args):
2905 """set_particles_order(Simulator self, IMP::kernel::Particles const & objs)"""
2906 return _IMP_atom.Simulator_set_particles_order(self, *args)
2909 """add_particle(Simulator self, Particle obj) -> unsigned int"""
2910 return _IMP_atom.Simulator_add_particle(self, *args)
2913 """add_particles(Simulator self, IMP::kernel::Particles const & objs)"""
2914 return _IMP_atom.Simulator_add_particles(self, *args)
2916 def clear_particles(self):
2917 """clear_particles(Simulator self)"""
2918 return _IMP_atom.Simulator_clear_particles(self)
2920 def get_number_of_particles(self):
2921 """get_number_of_particles(Simulator self) -> unsigned int"""
2922 return _IMP_atom.Simulator_get_number_of_particles(self)
2924 def get_has_particles(self):
2925 """get_has_particles(Simulator self) -> bool"""
2926 return _IMP_atom.Simulator_get_has_particles(self)
2928 def get_particle(self, *args):
2929 """get_particle(Simulator self, unsigned int i) -> Particle"""
2930 return _IMP_atom.Simulator_get_particle(self, *args)
2933 """get_particles(Simulator self) -> IMP::kernel::Particles"""
2934 return _IMP_atom.Simulator_get_particles(self)
2936 def reserve_particles(self, *args):
2937 """reserve_particles(Simulator self, unsigned int sz)"""
2938 return _IMP_atom.Simulator_reserve_particles(self, *args)
2940 def do_optimize(self, *args):
2941 """do_optimize(Simulator self, unsigned int max_steps) -> IMP::Float"""
2942 return _IMP_atom.Simulator_do_optimize(self, *args)
2944 def setup(self, *args):
2945 """setup(Simulator self, IMP::kernel::ParticleIndexes const & arg0)"""
2946 return _IMP_atom.Simulator_setup(self, *args)
2948 def do_step(self, *args):
2949 """do_step(Simulator self, IMP::kernel::ParticleIndexes const & sc, double dt) -> double"""
2950 return _IMP_atom.Simulator_do_step(self, *args)
2952 def get_is_simulation_particle(self, *args):
2953 """get_is_simulation_particle(Simulator self, IMP::kernel::ParticleIndex p) -> bool"""
2954 return _IMP_atom.Simulator_get_is_simulation_particle(self, *args)
2957 """__str__(Simulator self) -> std::string"""
2958 return _IMP_atom.Simulator___str__(self)
2961 """__repr__(Simulator self) -> std::string"""
2962 return _IMP_atom.Simulator___repr__(self)
2965 return _object_cast_to_Simulator(o)
2966 get_from = staticmethod(get_from)
2968 def get_type_name(self):
2969 return self.__class__.__name__
2970 def do_show(self, out):
2972 def get_version_info(self):
2973 if"IMP::atom" ==
"IMP":
2974 return VersionInfo(
"python",
"0")
2976 return IMP.VersionInfo(
"python",
"0")
2978 return _object_cast_to_Simulator(o)
2979 get_from = staticmethod(get_from)
2981 __swig_destroy__ = _IMP_atom.delete_Simulator
2982 __del__ =
lambda self :
None;
2983 def __disown__(self):
2985 _IMP_atom.disown_Simulator(self)
2986 return weakref_proxy(self)
2987 def handle_set_has_required_score_states(self, *args):
2988 """handle_set_has_required_score_states(Simulator self, bool arg0)"""
2989 return _IMP_atom.Simulator_handle_set_has_required_score_states(self, *args)
2991 def do_get_inputs(self):
2992 """do_get_inputs(Simulator self) -> IMP::kernel::ModelObjectsTemp"""
2993 return _IMP_atom.Simulator_do_get_inputs(self)
2995 def do_get_outputs(self):
2996 """do_get_outputs(Simulator self) -> IMP::kernel::ModelObjectsTemp"""
2997 return _IMP_atom.Simulator_do_get_outputs(self)
2999 def do_get_interactions(self):
3000 """do_get_interactions(Simulator self) -> IMP::kernel::ModelObjectsTemps"""
3001 return _IMP_atom.Simulator_do_get_interactions(self)
3003 Simulator_swigregister = _IMP_atom.Simulator_swigregister
3004 Simulator_swigregister(Simulator)
3007 def get_energy_in_femto_joules(*args):
3008 """get_energy_in_femto_joules(double energy_in_kcal_per_mol) -> double"""
3009 return _IMP_atom.get_energy_in_femto_joules(*args)
3011 def get_force_in_femto_newtons(*args):
3012 """get_force_in_femto_newtons(double force_in_kcal_per_mol_per_angstrom) -> double"""
3013 return _IMP_atom.get_force_in_femto_newtons(*args)
3015 def get_spring_constant_in_femto_newtons_per_angstrom(*args):
3016 """get_spring_constant_in_femto_newtons_per_angstrom(double k_in_kcal_per_mol_per_angstrom_square) -> double"""
3017 return _IMP_atom.get_spring_constant_in_femto_newtons_per_angstrom(*args)
3018 class BrownianDynamics(Simulator):
3019 """Proxy of C++ IMP::atom::BrownianDynamics class"""
3020 __swig_setmethods__ = {}
3021 for _s
in [Simulator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
3022 __setattr__ =
lambda self, name, value: _swig_setattr(self, BrownianDynamics, name, value)
3023 __swig_getmethods__ = {}
3024 for _s
in [Simulator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
3025 __getattr__ =
lambda self, name: _swig_getattr(self, BrownianDynamics, name)
3026 def __init__(self, *args):
3028 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name="BrownianDynamics%1%", double wave_factor=1.0) -> BrownianDynamics
3029 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name="BrownianDynamics%1%") -> BrownianDynamics
3030 __init__(IMP::atom::BrownianDynamics self, Model m) -> BrownianDynamics
3032 this = _IMP_atom.new_BrownianDynamics(*args)
3033 try: self.this.append(this)
3034 except: self.this = this
3035 def set_maximum_move(self, *args):
3036 """set_maximum_move(BrownianDynamics self, double ms)"""
3037 return _IMP_atom.BrownianDynamics_set_maximum_move(self, *args)
3039 def set_use_stochastic_runge_kutta(self, *args):
3040 """set_use_stochastic_runge_kutta(BrownianDynamics self, bool tf)"""
3041 return _IMP_atom.BrownianDynamics_set_use_stochastic_runge_kutta(self, *args)
3043 def get_version_info(self):
3044 """get_version_info(BrownianDynamics self) -> VersionInfo"""
3045 return _IMP_atom.BrownianDynamics_get_version_info(self)
3047 __swig_destroy__ = _IMP_atom.delete_BrownianDynamics
3048 __del__ =
lambda self :
None;
3050 """__str__(BrownianDynamics self) -> std::string"""
3051 return _IMP_atom.BrownianDynamics___str__(self)
3054 """__repr__(BrownianDynamics self) -> std::string"""
3055 return _IMP_atom.BrownianDynamics___repr__(self)
3058 return _object_cast_to_BrownianDynamics(o)
3059 get_from = staticmethod(get_from)
3061 BrownianDynamics_swigregister = _IMP_atom.BrownianDynamics_swigregister
3062 BrownianDynamics_swigregister(BrownianDynamics)
3066 """get_maximum_time_step_estimate(BrownianDynamics bd) -> double"""
3067 return _IMP_atom.get_maximum_time_step_estimate(*args)
3069 def get_harmonic_sigma(*args):
3070 """get_harmonic_sigma(double D, double f) -> double"""
3071 return _IMP_atom.get_harmonic_sigma(*args)
3073 """Proxy of C++ IMP::atom::Diffusion class"""
3074 __swig_setmethods__ = {}
3075 for _s
in [
IMP.core.XYZ]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
3076 __setattr__ =
lambda self, name, value: _swig_setattr(self, Diffusion, name, value)
3077 __swig_getmethods__ = {}
3078 for _s
in [
IMP.core.XYZ]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
3079 __getattr__ =
lambda self, name: _swig_getattr(self, Diffusion, name)
3080 def __init__(self, *args):
3082 __init__(IMP::atom::Diffusion self) -> Diffusion
3083 __init__(IMP::atom::Diffusion self, Model m, ::IMP::kernel::ParticleIndex id) -> Diffusion
3084 __init__(IMP::atom::Diffusion self, _ParticleAdaptor d) -> Diffusion
3086 this = _IMP_atom.new_Diffusion(*args)
3087 try: self.this.append(this)
3088 except: self.this = this
3089 def decorate_particle(*args):
3090 """decorate_particle(Particle p) -> Diffusion"""
3091 return _IMP_atom.Diffusion_decorate_particle(*args)
3093 if _newclass:decorate_particle = staticmethod(decorate_particle)
3094 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
3095 def particle_is_instance(*args):
3097 particle_is_instance(Particle p) -> bool
3098 particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
3100 return _IMP_atom.Diffusion_particle_is_instance(*args)
3102 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
3103 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
3104 def show(self, *args):
3106 show(Diffusion self, _ostream out=std::cout)
3107 show(Diffusion self)
3109 return _IMP_atom.Diffusion_show(self, *args)
3111 def setup_particle(*args):
3113 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float D) -> Diffusion
3114 setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
3115 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
3116 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
3117 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Diffusion
3118 setup_particle(_ParticleAdaptor decorator) -> Diffusion
3120 return _IMP_atom.Diffusion_setup_particle(*args)
3122 if _newclass:setup_particle = staticmethod(setup_particle)
3123 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
3124 def get_is_setup(*args):
3126 get_is_setup(_ParticleAdaptor p) -> bool
3127 get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
3129 return _IMP_atom.Diffusion_get_is_setup(*args)
3131 if _newclass:get_is_setup = staticmethod(get_is_setup)
3132 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
3133 def set_diffusion_coefficient(self, *args):
3134 """set_diffusion_coefficient(Diffusion self, double d)"""
3135 return _IMP_atom.Diffusion_set_diffusion_coefficient(self, *args)
3138 """get_diffusion_coefficient(Diffusion self) -> double"""
3139 return _IMP_atom.Diffusion_get_diffusion_coefficient(self)
3141 def get_diffusion_coefficient_key():
3142 """get_diffusion_coefficient_key() -> FloatKey"""
3143 return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
3145 if _newclass:get_diffusion_coefficient_key = staticmethod(get_diffusion_coefficient_key)
3146 __swig_getmethods__[
"get_diffusion_coefficient_key"] =
lambda x: get_diffusion_coefficient_key
3147 def set_d(self, *args):
3148 """set_d(Diffusion self, double d)"""
3149 return _IMP_atom.Diffusion_set_d(self, *args)
3152 """get_d(Diffusion self) -> double"""
3153 return _IMP_atom.Diffusion_get_d(self)
3155 def add_attribute(self, *args):
3157 add_attribute(Diffusion self, FloatKey k, IMP::Float v, bool opt)
3158 add_attribute(Diffusion self, FloatKey a0, IMP::Float a1)
3159 add_attribute(Diffusion self, IntKey a0, IMP::Int a1)
3160 add_attribute(Diffusion self, StringKey a0, IMP::String a1)
3161 add_attribute(Diffusion self, ParticleIndexKey a0, Particle a1)
3162 add_attribute(Diffusion self, ObjectKey a0, IMP::Object * a1)
3164 return _IMP_atom.Diffusion_add_attribute(self, *args)
3166 def get_value(self, *args):
3168 get_value(Diffusion self, FloatKey a0) -> IMP::Float
3169 get_value(Diffusion self, IntKey a0) -> IMP::Int
3170 get_value(Diffusion self, StringKey a0) -> IMP::String
3171 get_value(Diffusion self, ParticleIndexKey a0) -> Particle
3172 get_value(Diffusion self, ObjectKey a0) -> IMP::Object *
3174 return _IMP_atom.Diffusion_get_value(self, *args)
3176 def set_value(self, *args):
3178 set_value(Diffusion self, FloatKey a0, IMP::Float a1)
3179 set_value(Diffusion self, IntKey a0, IMP::Int a1)
3180 set_value(Diffusion self, StringKey a0, IMP::String a1)
3181 set_value(Diffusion self, ParticleIndexKey a0, Particle a1)
3182 set_value(Diffusion self, ObjectKey a0, IMP::Object * a1)
3184 return _IMP_atom.Diffusion_set_value(self, *args)
3186 def remove_attribute(self, *args):
3188 remove_attribute(Diffusion self, FloatKey a0)
3189 remove_attribute(Diffusion self, IntKey a0)
3190 remove_attribute(Diffusion self, StringKey a0)
3191 remove_attribute(Diffusion self, ParticleIndexKey a0)
3192 remove_attribute(Diffusion self, ObjectKey a0)
3194 return _IMP_atom.Diffusion_remove_attribute(self, *args)
3196 def has_attribute(self, *args):
3198 has_attribute(Diffusion self, FloatKey a0) -> bool
3199 has_attribute(Diffusion self, IntKey a0) -> bool
3200 has_attribute(Diffusion self, StringKey a0) -> bool
3201 has_attribute(Diffusion self, ParticleIndexKey a0) -> bool
3202 has_attribute(Diffusion self, ObjectKey a0) -> bool
3204 return _IMP_atom.Diffusion_has_attribute(self, *args)
3206 def get_derivative(self, *args):
3207 """get_derivative(Diffusion self, FloatKey a0) -> double"""
3208 return _IMP_atom.Diffusion_get_derivative(self, *args)
3211 """get_name(Diffusion self) -> std::string"""
3212 return _IMP_atom.Diffusion_get_name(self)
3214 def clear_caches(self):
3215 """clear_caches(Diffusion self)"""
3216 return _IMP_atom.Diffusion_clear_caches(self)
3218 def set_name(self, *args):
3219 """set_name(Diffusion self, std::string a0)"""
3220 return _IMP_atom.Diffusion_set_name(self, *args)
3223 """set_check_level(Diffusion self, IMP::base::CheckLevel a0)"""
3224 return _IMP_atom.Diffusion_set_check_level(self, *args)
3226 def add_to_derivative(self, *args):
3227 """add_to_derivative(Diffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3228 return _IMP_atom.Diffusion_add_to_derivative(self, *args)
3230 def set_is_optimized(self, *args):
3231 """set_is_optimized(Diffusion self, FloatKey a0, bool a1)"""
3232 return _IMP_atom.Diffusion_set_is_optimized(self, *args)
3234 def get_is_optimized(self, *args):
3235 """get_is_optimized(Diffusion self, FloatKey a0) -> bool"""
3236 return _IMP_atom.Diffusion_get_is_optimized(self, *args)
3239 """get_check_level(Diffusion self) -> IMP::base::CheckLevel"""
3240 return _IMP_atom.Diffusion_get_check_level(self)
3242 def __eq__(self, *args):
3244 __eq__(Diffusion self, Diffusion o) -> bool
3245 __eq__(Diffusion self, Particle d) -> bool
3247 return _IMP_atom.Diffusion___eq__(self, *args)
3249 def __ne__(self, *args):
3251 __ne__(Diffusion self, Diffusion o) -> bool
3252 __ne__(Diffusion self, Particle d) -> bool
3254 return _IMP_atom.Diffusion___ne__(self, *args)
3256 def __le__(self, *args):
3258 __le__(Diffusion self, Diffusion o) -> bool
3259 __le__(Diffusion self, Particle d) -> bool
3261 return _IMP_atom.Diffusion___le__(self, *args)
3263 def __lt__(self, *args):
3265 __lt__(Diffusion self, Diffusion o) -> bool
3266 __lt__(Diffusion self, Particle d) -> bool
3268 return _IMP_atom.Diffusion___lt__(self, *args)
3270 def __ge__(self, *args):
3272 __ge__(Diffusion self, Diffusion o) -> bool
3273 __ge__(Diffusion self, Particle d) -> bool
3275 return _IMP_atom.Diffusion___ge__(self, *args)
3277 def __gt__(self, *args):
3279 __gt__(Diffusion self, Diffusion o) -> bool
3280 __gt__(Diffusion self, Particle d) -> bool
3282 return _IMP_atom.Diffusion___gt__(self, *args)
3285 """__str__(Diffusion self) -> std::string"""
3286 return _IMP_atom.Diffusion___str__(self)
3289 """__repr__(Diffusion self) -> std::string"""
3290 return _IMP_atom.Diffusion___repr__(self)
3292 __swig_destroy__ = _IMP_atom.delete_Diffusion
3293 __del__ =
lambda self :
None;
3294 Diffusion_swigregister = _IMP_atom.Diffusion_swigregister
3295 Diffusion_swigregister(Diffusion)
3297 def Diffusion_decorate_particle(*args):
3298 """Diffusion_decorate_particle(Particle p) -> Diffusion"""
3299 return _IMP_atom.Diffusion_decorate_particle(*args)
3301 def Diffusion_particle_is_instance(*args):
3303 particle_is_instance(Particle p) -> bool
3304 Diffusion_particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
3306 return _IMP_atom.Diffusion_particle_is_instance(*args)
3308 def Diffusion_setup_particle(*args):
3310 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float D) -> Diffusion
3311 setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
3312 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
3313 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
3314 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Diffusion
3315 Diffusion_setup_particle(_ParticleAdaptor decorator) -> Diffusion
3317 return _IMP_atom.Diffusion_setup_particle(*args)
3319 def Diffusion_get_is_setup(*args):
3321 get_is_setup(_ParticleAdaptor p) -> bool
3322 Diffusion_get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
3324 return _IMP_atom.Diffusion_get_is_setup(*args)
3326 def Diffusion_get_diffusion_coefficient_key():
3327 """Diffusion_get_diffusion_coefficient_key() -> FloatKey"""
3328 return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
3331 def get_diffusion_coefficient_from_cm2_per_second(*args):
3332 """get_diffusion_coefficient_from_cm2_per_second(double din) -> double"""
3333 return _IMP_atom.get_diffusion_coefficient_from_cm2_per_second(*args)
3334 class RigidBodyDiffusion(Diffusion):
3335 """Proxy of C++ IMP::atom::RigidBodyDiffusion class"""
3336 __swig_setmethods__ = {}
3337 for _s
in [Diffusion]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
3338 __setattr__ =
lambda self, name, value: _swig_setattr(self, RigidBodyDiffusion, name, value)
3339 __swig_getmethods__ = {}
3340 for _s
in [Diffusion]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
3341 __getattr__ =
lambda self, name: _swig_getattr(self, RigidBodyDiffusion, name)
3342 def __init__(self, *args):
3344 __init__(IMP::atom::RigidBodyDiffusion self) -> RigidBodyDiffusion
3345 __init__(IMP::atom::RigidBodyDiffusion self, Model m, ::IMP::kernel::ParticleIndex id) -> RigidBodyDiffusion
3346 __init__(IMP::atom::RigidBodyDiffusion self, _ParticleAdaptor d) -> RigidBodyDiffusion
3348 this = _IMP_atom.new_RigidBodyDiffusion(*args)
3349 try: self.this.append(this)
3350 except: self.this = this
3351 def decorate_particle(*args):
3352 """decorate_particle(Particle p) -> RigidBodyDiffusion"""
3353 return _IMP_atom.RigidBodyDiffusion_decorate_particle(*args)
3355 if _newclass:decorate_particle = staticmethod(decorate_particle)
3356 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
3357 def particle_is_instance(*args):
3359 particle_is_instance(Particle p) -> bool
3360 particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
3362 return _IMP_atom.RigidBodyDiffusion_particle_is_instance(*args)
3364 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
3365 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
3366 def show(self, *args):
3368 show(RigidBodyDiffusion self, _ostream out=std::cout)
3369 show(RigidBodyDiffusion self)
3371 return _IMP_atom.RigidBodyDiffusion_show(self, *args)
3373 def setup_particle(*args):
3375 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> RigidBodyDiffusion
3376 setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
3378 return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
3380 if _newclass:setup_particle = staticmethod(setup_particle)
3381 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
3383 """get_rotational_diffusion_coefficient(RigidBodyDiffusion self) -> double"""
3384 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient(self)
3386 def set_rotational_diffusion_coefficient(self, *args):
3387 """set_rotational_diffusion_coefficient(RigidBodyDiffusion self, double d)"""
3388 return _IMP_atom.RigidBodyDiffusion_set_rotational_diffusion_coefficient(self, *args)
3390 def get_is_setup(*args):
3392 get_is_setup(_ParticleAdaptor p) -> bool
3393 get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
3395 return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
3397 if _newclass:get_is_setup = staticmethod(get_is_setup)
3398 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
3399 def get_rotational_diffusion_coefficient_key():
3400 """get_rotational_diffusion_coefficient_key() -> FloatKey"""
3401 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
3403 if _newclass:get_rotational_diffusion_coefficient_key = staticmethod(get_rotational_diffusion_coefficient_key)
3404 __swig_getmethods__[
"get_rotational_diffusion_coefficient_key"] =
lambda x: get_rotational_diffusion_coefficient_key
3405 def add_attribute(self, *args):
3407 add_attribute(RigidBodyDiffusion self, FloatKey k, IMP::Float v, bool opt)
3408 add_attribute(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
3409 add_attribute(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
3410 add_attribute(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
3411 add_attribute(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
3412 add_attribute(RigidBodyDiffusion self, ObjectKey a0, IMP::Object * a1)
3414 return _IMP_atom.RigidBodyDiffusion_add_attribute(self, *args)
3416 def get_value(self, *args):
3418 get_value(RigidBodyDiffusion self, FloatKey a0) -> IMP::Float
3419 get_value(RigidBodyDiffusion self, IntKey a0) -> IMP::Int
3420 get_value(RigidBodyDiffusion self, StringKey a0) -> IMP::String
3421 get_value(RigidBodyDiffusion self, ParticleIndexKey a0) -> Particle
3422 get_value(RigidBodyDiffusion self, ObjectKey a0) -> IMP::Object *
3424 return _IMP_atom.RigidBodyDiffusion_get_value(self, *args)
3426 def set_value(self, *args):
3428 set_value(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
3429 set_value(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
3430 set_value(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
3431 set_value(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
3432 set_value(RigidBodyDiffusion self, ObjectKey a0, IMP::Object * a1)
3434 return _IMP_atom.RigidBodyDiffusion_set_value(self, *args)
3436 def remove_attribute(self, *args):
3438 remove_attribute(RigidBodyDiffusion self, FloatKey a0)
3439 remove_attribute(RigidBodyDiffusion self, IntKey a0)
3440 remove_attribute(RigidBodyDiffusion self, StringKey a0)
3441 remove_attribute(RigidBodyDiffusion self, ParticleIndexKey a0)
3442 remove_attribute(RigidBodyDiffusion self, ObjectKey a0)
3444 return _IMP_atom.RigidBodyDiffusion_remove_attribute(self, *args)
3446 def has_attribute(self, *args):
3448 has_attribute(RigidBodyDiffusion self, FloatKey a0) -> bool
3449 has_attribute(RigidBodyDiffusion self, IntKey a0) -> bool
3450 has_attribute(RigidBodyDiffusion self, StringKey a0) -> bool
3451 has_attribute(RigidBodyDiffusion self, ParticleIndexKey a0) -> bool
3452 has_attribute(RigidBodyDiffusion self, ObjectKey a0) -> bool
3454 return _IMP_atom.RigidBodyDiffusion_has_attribute(self, *args)
3456 def get_derivative(self, *args):
3457 """get_derivative(RigidBodyDiffusion self, FloatKey a0) -> double"""
3458 return _IMP_atom.RigidBodyDiffusion_get_derivative(self, *args)
3461 """get_name(RigidBodyDiffusion self) -> std::string"""
3462 return _IMP_atom.RigidBodyDiffusion_get_name(self)
3464 def clear_caches(self):
3465 """clear_caches(RigidBodyDiffusion self)"""
3466 return _IMP_atom.RigidBodyDiffusion_clear_caches(self)
3468 def set_name(self, *args):
3469 """set_name(RigidBodyDiffusion self, std::string a0)"""
3470 return _IMP_atom.RigidBodyDiffusion_set_name(self, *args)
3473 """set_check_level(RigidBodyDiffusion self, IMP::base::CheckLevel a0)"""
3474 return _IMP_atom.RigidBodyDiffusion_set_check_level(self, *args)
3476 def add_to_derivative(self, *args):
3477 """add_to_derivative(RigidBodyDiffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3478 return _IMP_atom.RigidBodyDiffusion_add_to_derivative(self, *args)
3480 def set_is_optimized(self, *args):
3481 """set_is_optimized(RigidBodyDiffusion self, FloatKey a0, bool a1)"""
3482 return _IMP_atom.RigidBodyDiffusion_set_is_optimized(self, *args)
3484 def get_is_optimized(self, *args):
3485 """get_is_optimized(RigidBodyDiffusion self, FloatKey a0) -> bool"""
3486 return _IMP_atom.RigidBodyDiffusion_get_is_optimized(self, *args)
3489 """get_check_level(RigidBodyDiffusion self) -> IMP::base::CheckLevel"""
3490 return _IMP_atom.RigidBodyDiffusion_get_check_level(self)
3492 def __eq__(self, *args):
3494 __eq__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3495 __eq__(RigidBodyDiffusion self, Particle d) -> bool
3497 return _IMP_atom.RigidBodyDiffusion___eq__(self, *args)
3499 def __ne__(self, *args):
3501 __ne__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3502 __ne__(RigidBodyDiffusion self, Particle d) -> bool
3504 return _IMP_atom.RigidBodyDiffusion___ne__(self, *args)
3506 def __le__(self, *args):
3508 __le__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3509 __le__(RigidBodyDiffusion self, Particle d) -> bool
3511 return _IMP_atom.RigidBodyDiffusion___le__(self, *args)
3513 def __lt__(self, *args):
3515 __lt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3516 __lt__(RigidBodyDiffusion self, Particle d) -> bool
3518 return _IMP_atom.RigidBodyDiffusion___lt__(self, *args)
3520 def __ge__(self, *args):
3522 __ge__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3523 __ge__(RigidBodyDiffusion self, Particle d) -> bool
3525 return _IMP_atom.RigidBodyDiffusion___ge__(self, *args)
3527 def __gt__(self, *args):
3529 __gt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3530 __gt__(RigidBodyDiffusion self, Particle d) -> bool
3532 return _IMP_atom.RigidBodyDiffusion___gt__(self, *args)
3535 """__str__(RigidBodyDiffusion self) -> std::string"""
3536 return _IMP_atom.RigidBodyDiffusion___str__(self)
3539 """__repr__(RigidBodyDiffusion self) -> std::string"""
3540 return _IMP_atom.RigidBodyDiffusion___repr__(self)
3542 __swig_destroy__ = _IMP_atom.delete_RigidBodyDiffusion
3543 __del__ =
lambda self :
None;
3544 RigidBodyDiffusion_swigregister = _IMP_atom.RigidBodyDiffusion_swigregister
3545 RigidBodyDiffusion_swigregister(RigidBodyDiffusion)
3547 def RigidBodyDiffusion_decorate_particle(*args):
3548 """RigidBodyDiffusion_decorate_particle(Particle p) -> RigidBodyDiffusion"""
3549 return _IMP_atom.RigidBodyDiffusion_decorate_particle(*args)
3551 def RigidBodyDiffusion_particle_is_instance(*args):
3553 particle_is_instance(Particle p) -> bool
3554 RigidBodyDiffusion_particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
3556 return _IMP_atom.RigidBodyDiffusion_particle_is_instance(*args)
3558 def RigidBodyDiffusion_setup_particle(*args):
3560 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> RigidBodyDiffusion
3561 RigidBodyDiffusion_setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
3563 return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
3565 def RigidBodyDiffusion_get_is_setup(*args):
3567 get_is_setup(_ParticleAdaptor p) -> bool
3568 RigidBodyDiffusion_get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
3570 return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
3572 def RigidBodyDiffusion_get_rotational_diffusion_coefficient_key():
3573 """RigidBodyDiffusion_get_rotational_diffusion_coefficient_key() -> FloatKey"""
3574 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
3576 class Chain(Hierarchy):
3577 """Proxy of C++ IMP::atom::Chain class"""
3578 __swig_setmethods__ = {}
3579 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
3580 __setattr__ =
lambda self, name, value: _swig_setattr(self, Chain, name, value)
3581 __swig_getmethods__ = {}
3582 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
3583 __getattr__ =
lambda self, name: _swig_getattr(self, Chain, name)
3584 def __init__(self, *args):
3586 __init__(IMP::atom::Chain self) -> Chain
3587 __init__(IMP::atom::Chain self, Model m, ::IMP::kernel::ParticleIndex id) -> Chain
3588 __init__(IMP::atom::Chain self, _ParticleAdaptor d) -> Chain
3590 this = _IMP_atom.new_Chain(*args)
3591 try: self.this.append(this)
3592 except: self.this = this
3593 def decorate_particle(*args):
3594 """decorate_particle(Particle p) -> Chain"""
3595 return _IMP_atom.Chain_decorate_particle(*args)
3597 if _newclass:decorate_particle = staticmethod(decorate_particle)
3598 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
3599 def particle_is_instance(*args):
3601 particle_is_instance(Particle p) -> bool
3602 particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
3604 return _IMP_atom.Chain_particle_is_instance(*args)
3606 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
3607 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
3608 def show(self, *args):
3610 show(Chain self, _ostream out=std::cout)
3613 return _IMP_atom.Chain_show(self, *args)
3615 def setup_particle(*args):
3617 setup_particle(Model m, IMP::kernel::ParticleIndex pi, char id) -> Chain
3618 setup_particle(_ParticleAdaptor decorator, char id) -> Chain
3619 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Chain other) -> Chain
3620 setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
3622 return _IMP_atom.Chain_setup_particle(*args)
3624 if _newclass:setup_particle = staticmethod(setup_particle)
3625 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
3626 def get_is_setup(*args):
3628 get_is_setup(_ParticleAdaptor p) -> bool
3629 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
3631 return _IMP_atom.Chain_get_is_setup(*args)
3633 if _newclass:get_is_setup = staticmethod(get_is_setup)
3634 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
3636 """get_id(Chain self) -> char"""
3637 return _IMP_atom.Chain_get_id(self)
3639 def set_id(self, *args):
3640 """set_id(Chain self, char c)"""
3641 return _IMP_atom.Chain_set_id(self, *args)
3644 """get_id_key() -> IntKey"""
3645 return _IMP_atom.Chain_get_id_key()
3647 if _newclass:get_id_key = staticmethod(get_id_key)
3648 __swig_getmethods__[
"get_id_key"] =
lambda x: get_id_key
3649 def add_attribute(self, *args):
3651 add_attribute(Chain self, FloatKey k, IMP::Float v, bool opt)
3652 add_attribute(Chain self, FloatKey a0, IMP::Float a1)
3653 add_attribute(Chain self, IntKey a0, IMP::Int a1)
3654 add_attribute(Chain self, StringKey a0, IMP::String a1)
3655 add_attribute(Chain self, ParticleIndexKey a0, Particle a1)
3656 add_attribute(Chain self, ObjectKey a0, IMP::Object * a1)
3658 return _IMP_atom.Chain_add_attribute(self, *args)
3660 def get_value(self, *args):
3662 get_value(Chain self, FloatKey a0) -> IMP::Float
3663 get_value(Chain self, IntKey a0) -> IMP::Int
3664 get_value(Chain self, StringKey a0) -> IMP::String
3665 get_value(Chain self, ParticleIndexKey a0) -> Particle
3666 get_value(Chain self, ObjectKey a0) -> IMP::Object *
3668 return _IMP_atom.Chain_get_value(self, *args)
3670 def set_value(self, *args):
3672 set_value(Chain self, FloatKey a0, IMP::Float a1)
3673 set_value(Chain self, IntKey a0, IMP::Int a1)
3674 set_value(Chain self, StringKey a0, IMP::String a1)
3675 set_value(Chain self, ParticleIndexKey a0, Particle a1)
3676 set_value(Chain self, ObjectKey a0, IMP::Object * a1)
3678 return _IMP_atom.Chain_set_value(self, *args)
3680 def remove_attribute(self, *args):
3682 remove_attribute(Chain self, FloatKey a0)
3683 remove_attribute(Chain self, IntKey a0)
3684 remove_attribute(Chain self, StringKey a0)
3685 remove_attribute(Chain self, ParticleIndexKey a0)
3686 remove_attribute(Chain self, ObjectKey a0)
3688 return _IMP_atom.Chain_remove_attribute(self, *args)
3690 def has_attribute(self, *args):
3692 has_attribute(Chain self, FloatKey a0) -> bool
3693 has_attribute(Chain self, IntKey a0) -> bool
3694 has_attribute(Chain self, StringKey a0) -> bool
3695 has_attribute(Chain self, ParticleIndexKey a0) -> bool
3696 has_attribute(Chain self, ObjectKey a0) -> bool
3698 return _IMP_atom.Chain_has_attribute(self, *args)
3700 def get_derivative(self, *args):
3701 """get_derivative(Chain self, FloatKey a0) -> double"""
3702 return _IMP_atom.Chain_get_derivative(self, *args)
3705 """get_name(Chain self) -> std::string"""
3706 return _IMP_atom.Chain_get_name(self)
3708 def clear_caches(self):
3709 """clear_caches(Chain self)"""
3710 return _IMP_atom.Chain_clear_caches(self)
3712 def set_name(self, *args):
3713 """set_name(Chain self, std::string a0)"""
3714 return _IMP_atom.Chain_set_name(self, *args)
3717 """set_check_level(Chain self, IMP::base::CheckLevel a0)"""
3718 return _IMP_atom.Chain_set_check_level(self, *args)
3720 def add_to_derivative(self, *args):
3721 """add_to_derivative(Chain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3722 return _IMP_atom.Chain_add_to_derivative(self, *args)
3724 def set_is_optimized(self, *args):
3725 """set_is_optimized(Chain self, FloatKey a0, bool a1)"""
3726 return _IMP_atom.Chain_set_is_optimized(self, *args)
3728 def get_is_optimized(self, *args):
3729 """get_is_optimized(Chain self, FloatKey a0) -> bool"""
3730 return _IMP_atom.Chain_get_is_optimized(self, *args)
3733 """get_check_level(Chain self) -> IMP::base::CheckLevel"""
3734 return _IMP_atom.Chain_get_check_level(self)
3736 def __eq__(self, *args):
3738 __eq__(Chain self, Chain o) -> bool
3739 __eq__(Chain self, Particle d) -> bool
3741 return _IMP_atom.Chain___eq__(self, *args)
3743 def __ne__(self, *args):
3745 __ne__(Chain self, Chain o) -> bool
3746 __ne__(Chain self, Particle d) -> bool
3748 return _IMP_atom.Chain___ne__(self, *args)
3750 def __le__(self, *args):
3752 __le__(Chain self, Chain o) -> bool
3753 __le__(Chain self, Particle d) -> bool
3755 return _IMP_atom.Chain___le__(self, *args)
3757 def __lt__(self, *args):
3759 __lt__(Chain self, Chain o) -> bool
3760 __lt__(Chain self, Particle d) -> bool
3762 return _IMP_atom.Chain___lt__(self, *args)
3764 def __ge__(self, *args):
3766 __ge__(Chain self, Chain o) -> bool
3767 __ge__(Chain self, Particle d) -> bool
3769 return _IMP_atom.Chain___ge__(self, *args)
3771 def __gt__(self, *args):
3773 __gt__(Chain self, Chain o) -> bool
3774 __gt__(Chain self, Particle d) -> bool
3776 return _IMP_atom.Chain___gt__(self, *args)
3779 """__str__(Chain self) -> std::string"""
3780 return _IMP_atom.Chain___str__(self)
3783 """__repr__(Chain self) -> std::string"""
3784 return _IMP_atom.Chain___repr__(self)
3786 __swig_destroy__ = _IMP_atom.delete_Chain
3787 __del__ =
lambda self :
None;
3788 Chain_swigregister = _IMP_atom.Chain_swigregister
3789 Chain_swigregister(Chain)
3791 def Chain_decorate_particle(*args):
3792 """Chain_decorate_particle(Particle p) -> Chain"""
3793 return _IMP_atom.Chain_decorate_particle(*args)
3795 def Chain_particle_is_instance(*args):
3797 particle_is_instance(Particle p) -> bool
3798 Chain_particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
3800 return _IMP_atom.Chain_particle_is_instance(*args)
3802 def Chain_setup_particle(*args):
3804 setup_particle(Model m, IMP::kernel::ParticleIndex pi, char id) -> Chain
3805 setup_particle(_ParticleAdaptor decorator, char id) -> Chain
3806 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Chain other) -> Chain
3807 Chain_setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
3809 return _IMP_atom.Chain_setup_particle(*args)
3811 def Chain_get_is_setup(*args):
3813 get_is_setup(_ParticleAdaptor p) -> bool
3814 Chain_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
3816 return _IMP_atom.Chain_get_is_setup(*args)
3818 def Chain_get_id_key():
3819 """Chain_get_id_key() -> IntKey"""
3820 return _IMP_atom.Chain_get_id_key()
3824 """get_chain(Hierarchy h) -> Chain"""
3825 return _IMP_atom.get_chain(*args)
3827 """Proxy of C++ IMP::atom::Charged class"""
3828 __swig_setmethods__ = {}
3829 for _s
in [
IMP.core.XYZ]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
3830 __setattr__ =
lambda self, name, value: _swig_setattr(self, Charged, name, value)
3831 __swig_getmethods__ = {}
3832 for _s
in [
IMP.core.XYZ]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
3833 __getattr__ =
lambda self, name: _swig_getattr(self, Charged, name)
3834 def __init__(self, *args):
3836 __init__(IMP::atom::Charged self) -> Charged
3837 __init__(IMP::atom::Charged self, Model m, ::IMP::kernel::ParticleIndex id) -> Charged
3838 __init__(IMP::atom::Charged self, _ParticleAdaptor d) -> Charged
3840 this = _IMP_atom.new_Charged(*args)
3841 try: self.this.append(this)
3842 except: self.this = this
3843 def decorate_particle(*args):
3844 """decorate_particle(Particle p) -> Charged"""
3845 return _IMP_atom.Charged_decorate_particle(*args)
3847 if _newclass:decorate_particle = staticmethod(decorate_particle)
3848 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
3849 def particle_is_instance(*args):
3851 particle_is_instance(Particle p) -> bool
3852 particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
3854 return _IMP_atom.Charged_particle_is_instance(*args)
3856 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
3857 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
3858 def show(self, *args):
3860 show(Charged self, _ostream out=std::cout)
3863 return _IMP_atom.Charged_show(self, *args)
3865 def setup_particle(*args):
3867 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float charge) -> Charged
3868 setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
3869 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
3870 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
3872 return _IMP_atom.Charged_setup_particle(*args)
3874 if _newclass:setup_particle = staticmethod(setup_particle)
3875 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
3876 def get_charge(self):
3877 """get_charge(Charged self) -> IMP::Float"""
3878 return _IMP_atom.Charged_get_charge(self)
3880 def set_charge(self, *args):
3881 """set_charge(Charged self, IMP::Float t)"""
3882 return _IMP_atom.Charged_set_charge(self, *args)
3884 def get_is_setup(*args):
3886 get_is_setup(_ParticleAdaptor p) -> bool
3887 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
3889 return _IMP_atom.Charged_get_is_setup(*args)
3891 if _newclass:get_is_setup = staticmethod(get_is_setup)
3892 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
3893 def get_charge_key():
3894 """get_charge_key() -> FloatKey"""
3895 return _IMP_atom.Charged_get_charge_key()
3897 if _newclass:get_charge_key = staticmethod(get_charge_key)
3898 __swig_getmethods__[
"get_charge_key"] =
lambda x: get_charge_key
3899 def add_attribute(self, *args):
3901 add_attribute(Charged self, FloatKey k, IMP::Float v, bool opt)
3902 add_attribute(Charged self, FloatKey a0, IMP::Float a1)
3903 add_attribute(Charged self, IntKey a0, IMP::Int a1)
3904 add_attribute(Charged self, StringKey a0, IMP::String a1)
3905 add_attribute(Charged self, ParticleIndexKey a0, Particle a1)
3906 add_attribute(Charged self, ObjectKey a0, IMP::Object * a1)
3908 return _IMP_atom.Charged_add_attribute(self, *args)
3910 def get_value(self, *args):
3912 get_value(Charged self, FloatKey a0) -> IMP::Float
3913 get_value(Charged self, IntKey a0) -> IMP::Int
3914 get_value(Charged self, StringKey a0) -> IMP::String
3915 get_value(Charged self, ParticleIndexKey a0) -> Particle
3916 get_value(Charged self, ObjectKey a0) -> IMP::Object *
3918 return _IMP_atom.Charged_get_value(self, *args)
3920 def set_value(self, *args):
3922 set_value(Charged self, FloatKey a0, IMP::Float a1)
3923 set_value(Charged self, IntKey a0, IMP::Int a1)
3924 set_value(Charged self, StringKey a0, IMP::String a1)
3925 set_value(Charged self, ParticleIndexKey a0, Particle a1)
3926 set_value(Charged self, ObjectKey a0, IMP::Object * a1)
3928 return _IMP_atom.Charged_set_value(self, *args)
3930 def remove_attribute(self, *args):
3932 remove_attribute(Charged self, FloatKey a0)
3933 remove_attribute(Charged self, IntKey a0)
3934 remove_attribute(Charged self, StringKey a0)
3935 remove_attribute(Charged self, ParticleIndexKey a0)
3936 remove_attribute(Charged self, ObjectKey a0)
3938 return _IMP_atom.Charged_remove_attribute(self, *args)
3940 def has_attribute(self, *args):
3942 has_attribute(Charged self, FloatKey a0) -> bool
3943 has_attribute(Charged self, IntKey a0) -> bool
3944 has_attribute(Charged self, StringKey a0) -> bool
3945 has_attribute(Charged self, ParticleIndexKey a0) -> bool
3946 has_attribute(Charged self, ObjectKey a0) -> bool
3948 return _IMP_atom.Charged_has_attribute(self, *args)
3950 def get_derivative(self, *args):
3951 """get_derivative(Charged self, FloatKey a0) -> double"""
3952 return _IMP_atom.Charged_get_derivative(self, *args)
3955 """get_name(Charged self) -> std::string"""
3956 return _IMP_atom.Charged_get_name(self)
3958 def clear_caches(self):
3959 """clear_caches(Charged self)"""
3960 return _IMP_atom.Charged_clear_caches(self)
3962 def set_name(self, *args):
3963 """set_name(Charged self, std::string a0)"""
3964 return _IMP_atom.Charged_set_name(self, *args)
3967 """set_check_level(Charged self, IMP::base::CheckLevel a0)"""
3968 return _IMP_atom.Charged_set_check_level(self, *args)
3970 def add_to_derivative(self, *args):
3971 """add_to_derivative(Charged self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3972 return _IMP_atom.Charged_add_to_derivative(self, *args)
3974 def set_is_optimized(self, *args):
3975 """set_is_optimized(Charged self, FloatKey a0, bool a1)"""
3976 return _IMP_atom.Charged_set_is_optimized(self, *args)
3978 def get_is_optimized(self, *args):
3979 """get_is_optimized(Charged self, FloatKey a0) -> bool"""
3980 return _IMP_atom.Charged_get_is_optimized(self, *args)
3983 """get_check_level(Charged self) -> IMP::base::CheckLevel"""
3984 return _IMP_atom.Charged_get_check_level(self)
3986 def __eq__(self, *args):
3988 __eq__(Charged self, Charged o) -> bool
3989 __eq__(Charged self, Particle d) -> bool
3991 return _IMP_atom.Charged___eq__(self, *args)
3993 def __ne__(self, *args):
3995 __ne__(Charged self, Charged o) -> bool
3996 __ne__(Charged self, Particle d) -> bool
3998 return _IMP_atom.Charged___ne__(self, *args)
4000 def __le__(self, *args):
4002 __le__(Charged self, Charged o) -> bool
4003 __le__(Charged self, Particle d) -> bool
4005 return _IMP_atom.Charged___le__(self, *args)
4007 def __lt__(self, *args):
4009 __lt__(Charged self, Charged o) -> bool
4010 __lt__(Charged self, Particle d) -> bool
4012 return _IMP_atom.Charged___lt__(self, *args)
4014 def __ge__(self, *args):
4016 __ge__(Charged self, Charged o) -> bool
4017 __ge__(Charged self, Particle d) -> bool
4019 return _IMP_atom.Charged___ge__(self, *args)
4021 def __gt__(self, *args):
4023 __gt__(Charged self, Charged o) -> bool
4024 __gt__(Charged self, Particle d) -> bool
4026 return _IMP_atom.Charged___gt__(self, *args)
4029 """__str__(Charged self) -> std::string"""
4030 return _IMP_atom.Charged___str__(self)
4033 """__repr__(Charged self) -> std::string"""
4034 return _IMP_atom.Charged___repr__(self)
4036 __swig_destroy__ = _IMP_atom.delete_Charged
4037 __del__ =
lambda self :
None;
4038 Charged_swigregister = _IMP_atom.Charged_swigregister
4039 Charged_swigregister(Charged)
4041 def Charged_decorate_particle(*args):
4042 """Charged_decorate_particle(Particle p) -> Charged"""
4043 return _IMP_atom.Charged_decorate_particle(*args)
4045 def Charged_particle_is_instance(*args):
4047 particle_is_instance(Particle p) -> bool
4048 Charged_particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
4050 return _IMP_atom.Charged_particle_is_instance(*args)
4052 def Charged_setup_particle(*args):
4054 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float charge) -> Charged
4055 setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
4056 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
4057 Charged_setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
4059 return _IMP_atom.Charged_setup_particle(*args)
4061 def Charged_get_is_setup(*args):
4063 get_is_setup(_ParticleAdaptor p) -> bool
4064 Charged_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4066 return _IMP_atom.Charged_get_is_setup(*args)
4068 def Charged_get_charge_key():
4069 """Charged_get_charge_key() -> FloatKey"""
4070 return _IMP_atom.Charged_get_charge_key()
4073 """Proxy of C++ IMP::atom::CoulombPairScore class"""
4074 __swig_setmethods__ = {}
4075 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4076 __setattr__ =
lambda self, name, value: _swig_setattr(self, CoulombPairScore, name, value)
4077 __swig_getmethods__ = {}
4078 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4079 __getattr__ =
lambda self, name: _swig_getattr(self, CoulombPairScore, name)
4080 def __init__(self, *args):
4081 """__init__(IMP::atom::CoulombPairScore self, SmoothingFunction f) -> CoulombPairScore"""
4082 this = _IMP_atom.new_CoulombPairScore(*args)
4083 try: self.this.append(this)
4084 except: self.this = this
4085 def set_relative_dielectric(self, *args):
4086 """set_relative_dielectric(CoulombPairScore self, double relative_dielectric)"""
4087 return _IMP_atom.CoulombPairScore_set_relative_dielectric(self, *args)
4089 def get_relative_dielectric(self):
4090 """get_relative_dielectric(CoulombPairScore self) -> double"""
4091 return _IMP_atom.CoulombPairScore_get_relative_dielectric(self)
4093 def do_get_inputs(self, *args):
4094 """do_get_inputs(CoulombPairScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
4095 return _IMP_atom.CoulombPairScore_do_get_inputs(self, *args)
4097 def get_version_info(self):
4098 """get_version_info(CoulombPairScore self) -> VersionInfo"""
4099 return _IMP_atom.CoulombPairScore_get_version_info(self)
4101 __swig_destroy__ = _IMP_atom.delete_CoulombPairScore
4102 __del__ =
lambda self :
None;
4104 """__str__(CoulombPairScore self) -> std::string"""
4105 return _IMP_atom.CoulombPairScore___str__(self)
4108 """__repr__(CoulombPairScore self) -> std::string"""
4109 return _IMP_atom.CoulombPairScore___repr__(self)
4112 return _object_cast_to_CoulombPairScore(o)
4113 get_from = staticmethod(get_from)
4115 CoulombPairScore_swigregister = _IMP_atom.CoulombPairScore_swigregister
4116 CoulombPairScore_swigregister(CoulombPairScore)
4118 class Domain(Hierarchy):
4119 """Proxy of C++ IMP::atom::Domain class"""
4120 __swig_setmethods__ = {}
4121 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4122 __setattr__ =
lambda self, name, value: _swig_setattr(self, Domain, name, value)
4123 __swig_getmethods__ = {}
4124 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4125 __getattr__ =
lambda self, name: _swig_getattr(self, Domain, name)
4126 def set_index_range(self, *args):
4127 """set_index_range(Domain self, IMP::IntRange ir)"""
4128 return _IMP_atom.Domain_set_index_range(self, *args)
4130 def get_index_range(self):
4131 """get_index_range(Domain self) -> IMP::IntRange"""
4132 return _IMP_atom.Domain_get_index_range(self)
4134 def __init__(self, *args):
4136 __init__(IMP::atom::Domain self) -> Domain
4137 __init__(IMP::atom::Domain self, Model m, ::IMP::kernel::ParticleIndex id) -> Domain
4138 __init__(IMP::atom::Domain self, _ParticleAdaptor d) -> Domain
4140 this = _IMP_atom.new_Domain(*args)
4141 try: self.this.append(this)
4142 except: self.this = this
4143 def decorate_particle(*args):
4144 """decorate_particle(Particle p) -> Domain"""
4145 return _IMP_atom.Domain_decorate_particle(*args)
4147 if _newclass:decorate_particle = staticmethod(decorate_particle)
4148 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
4149 def particle_is_instance(*args):
4151 particle_is_instance(Particle p) -> bool
4152 particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
4154 return _IMP_atom.Domain_particle_is_instance(*args)
4156 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
4157 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
4158 def get_is_setup(*args):
4160 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4161 get_is_setup(_ParticleAdaptor p) -> bool
4163 return _IMP_atom.Domain_get_is_setup(*args)
4165 if _newclass:get_is_setup = staticmethod(get_is_setup)
4166 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
4167 def show(self, *args):
4169 show(Domain self, _ostream out=std::cout)
4172 return _IMP_atom.Domain_show(self, *args)
4174 def get_begin_index(self):
4175 """get_begin_index(Domain self) -> IMP::Int"""
4176 return _IMP_atom.Domain_get_begin_index(self)
4178 def get_end_index(self):
4179 """get_end_index(Domain self) -> IMP::Int"""
4180 return _IMP_atom.Domain_get_end_index(self)
4182 def setup_particle(*args):
4184 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Domain other) -> Domain
4185 setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
4186 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::IntRange residues) -> Domain
4187 setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
4188 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Int residues_begin, IMP::Int residues_end) -> Domain
4189 setup_particle(_ParticleAdaptor decorator, IMP::Int residues_begin, IMP::Int residues_end) -> Domain
4191 return _IMP_atom.Domain_setup_particle(*args)
4193 if _newclass:setup_particle = staticmethod(setup_particle)
4194 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
4195 def add_attribute(self, *args):
4197 add_attribute(Domain self, FloatKey k, IMP::Float v, bool opt)
4198 add_attribute(Domain self, FloatKey a0, IMP::Float a1)
4199 add_attribute(Domain self, IntKey a0, IMP::Int a1)
4200 add_attribute(Domain self, StringKey a0, IMP::String a1)
4201 add_attribute(Domain self, ParticleIndexKey a0, Particle a1)
4202 add_attribute(Domain self, ObjectKey a0, IMP::Object * a1)
4204 return _IMP_atom.Domain_add_attribute(self, *args)
4206 def get_value(self, *args):
4208 get_value(Domain self, FloatKey a0) -> IMP::Float
4209 get_value(Domain self, IntKey a0) -> IMP::Int
4210 get_value(Domain self, StringKey a0) -> IMP::String
4211 get_value(Domain self, ParticleIndexKey a0) -> Particle
4212 get_value(Domain self, ObjectKey a0) -> IMP::Object *
4214 return _IMP_atom.Domain_get_value(self, *args)
4216 def set_value(self, *args):
4218 set_value(Domain self, FloatKey a0, IMP::Float a1)
4219 set_value(Domain self, IntKey a0, IMP::Int a1)
4220 set_value(Domain self, StringKey a0, IMP::String a1)
4221 set_value(Domain self, ParticleIndexKey a0, Particle a1)
4222 set_value(Domain self, ObjectKey a0, IMP::Object * a1)
4224 return _IMP_atom.Domain_set_value(self, *args)
4226 def remove_attribute(self, *args):
4228 remove_attribute(Domain self, FloatKey a0)
4229 remove_attribute(Domain self, IntKey a0)
4230 remove_attribute(Domain self, StringKey a0)
4231 remove_attribute(Domain self, ParticleIndexKey a0)
4232 remove_attribute(Domain self, ObjectKey a0)
4234 return _IMP_atom.Domain_remove_attribute(self, *args)
4236 def has_attribute(self, *args):
4238 has_attribute(Domain self, FloatKey a0) -> bool
4239 has_attribute(Domain self, IntKey a0) -> bool
4240 has_attribute(Domain self, StringKey a0) -> bool
4241 has_attribute(Domain self, ParticleIndexKey a0) -> bool
4242 has_attribute(Domain self, ObjectKey a0) -> bool
4244 return _IMP_atom.Domain_has_attribute(self, *args)
4246 def get_derivative(self, *args):
4247 """get_derivative(Domain self, FloatKey a0) -> double"""
4248 return _IMP_atom.Domain_get_derivative(self, *args)
4251 """get_name(Domain self) -> std::string"""
4252 return _IMP_atom.Domain_get_name(self)
4254 def clear_caches(self):
4255 """clear_caches(Domain self)"""
4256 return _IMP_atom.Domain_clear_caches(self)
4258 def set_name(self, *args):
4259 """set_name(Domain self, std::string a0)"""
4260 return _IMP_atom.Domain_set_name(self, *args)
4263 """set_check_level(Domain self, IMP::base::CheckLevel a0)"""
4264 return _IMP_atom.Domain_set_check_level(self, *args)
4266 def add_to_derivative(self, *args):
4267 """add_to_derivative(Domain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4268 return _IMP_atom.Domain_add_to_derivative(self, *args)
4270 def set_is_optimized(self, *args):
4271 """set_is_optimized(Domain self, FloatKey a0, bool a1)"""
4272 return _IMP_atom.Domain_set_is_optimized(self, *args)
4274 def get_is_optimized(self, *args):
4275 """get_is_optimized(Domain self, FloatKey a0) -> bool"""
4276 return _IMP_atom.Domain_get_is_optimized(self, *args)
4279 """get_check_level(Domain self) -> IMP::base::CheckLevel"""
4280 return _IMP_atom.Domain_get_check_level(self)
4282 def __eq__(self, *args):
4284 __eq__(Domain self, Domain o) -> bool
4285 __eq__(Domain self, Particle d) -> bool
4287 return _IMP_atom.Domain___eq__(self, *args)
4289 def __ne__(self, *args):
4291 __ne__(Domain self, Domain o) -> bool
4292 __ne__(Domain self, Particle d) -> bool
4294 return _IMP_atom.Domain___ne__(self, *args)
4296 def __le__(self, *args):
4298 __le__(Domain self, Domain o) -> bool
4299 __le__(Domain self, Particle d) -> bool
4301 return _IMP_atom.Domain___le__(self, *args)
4303 def __lt__(self, *args):
4305 __lt__(Domain self, Domain o) -> bool
4306 __lt__(Domain self, Particle d) -> bool
4308 return _IMP_atom.Domain___lt__(self, *args)
4310 def __ge__(self, *args):
4312 __ge__(Domain self, Domain o) -> bool
4313 __ge__(Domain self, Particle d) -> bool
4315 return _IMP_atom.Domain___ge__(self, *args)
4317 def __gt__(self, *args):
4319 __gt__(Domain self, Domain o) -> bool
4320 __gt__(Domain self, Particle d) -> bool
4322 return _IMP_atom.Domain___gt__(self, *args)
4325 """__str__(Domain self) -> std::string"""
4326 return _IMP_atom.Domain___str__(self)
4329 """__repr__(Domain self) -> std::string"""
4330 return _IMP_atom.Domain___repr__(self)
4332 __swig_destroy__ = _IMP_atom.delete_Domain
4333 __del__ =
lambda self :
None;
4334 Domain_swigregister = _IMP_atom.Domain_swigregister
4335 Domain_swigregister(Domain)
4337 def Domain_decorate_particle(*args):
4338 """Domain_decorate_particle(Particle p) -> Domain"""
4339 return _IMP_atom.Domain_decorate_particle(*args)
4341 def Domain_particle_is_instance(*args):
4343 particle_is_instance(Particle p) -> bool
4344 Domain_particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
4346 return _IMP_atom.Domain_particle_is_instance(*args)
4348 def Domain_get_is_setup(*args):
4350 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4351 Domain_get_is_setup(_ParticleAdaptor p) -> bool
4353 return _IMP_atom.Domain_get_is_setup(*args)
4355 def Domain_setup_particle(*args):
4357 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Domain other) -> Domain
4358 setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
4359 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::IntRange residues) -> Domain
4360 setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
4361 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Int residues_begin, IMP::Int residues_end) -> Domain
4362 Domain_setup_particle(_ParticleAdaptor decorator, IMP::Int residues_begin, IMP::Int residues_end) -> Domain
4364 return _IMP_atom.Domain_setup_particle(*args)
4367 """Proxy of C++ IMP::atom::LennardJones class"""
4368 __swig_setmethods__ = {}
4369 for _s
in [
IMP.core.XYZR]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4370 __setattr__ =
lambda self, name, value: _swig_setattr(self, LennardJones, name, value)
4371 __swig_getmethods__ = {}
4372 for _s
in [
IMP.core.XYZR]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4373 __getattr__ =
lambda self, name: _swig_getattr(self, LennardJones, name)
4374 def __init__(self, *args):
4376 __init__(IMP::atom::LennardJones self) -> LennardJones
4377 __init__(IMP::atom::LennardJones self, Model m, ::IMP::kernel::ParticleIndex id) -> LennardJones
4378 __init__(IMP::atom::LennardJones self, _ParticleAdaptor d) -> LennardJones
4380 this = _IMP_atom.new_LennardJones(*args)
4381 try: self.this.append(this)
4382 except: self.this = this
4383 def decorate_particle(*args):
4384 """decorate_particle(Particle p) -> LennardJones"""
4385 return _IMP_atom.LennardJones_decorate_particle(*args)
4387 if _newclass:decorate_particle = staticmethod(decorate_particle)
4388 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
4389 def particle_is_instance(*args):
4391 particle_is_instance(Particle p) -> bool
4392 particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
4394 return _IMP_atom.LennardJones_particle_is_instance(*args)
4396 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
4397 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
4398 def show(self, *args):
4400 show(LennardJones self, _ostream out=std::cout)
4401 show(LennardJones self)
4403 return _IMP_atom.LennardJones_show(self, *args)
4405 def setup_particle(*args):
4407 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> LennardJones
4408 setup_particle(_ParticleAdaptor decorator) -> LennardJones
4409 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float well_depth) -> LennardJones
4410 setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
4412 return _IMP_atom.LennardJones_setup_particle(*args)
4414 if _newclass:setup_particle = staticmethod(setup_particle)
4415 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
4416 def get_well_depth(self):
4417 """get_well_depth(LennardJones self) -> IMP::Float"""
4418 return _IMP_atom.LennardJones_get_well_depth(self)
4420 def set_well_depth(self, *args):
4421 """set_well_depth(LennardJones self, IMP::Float well_depth)"""
4422 return _IMP_atom.LennardJones_set_well_depth(self, *args)
4424 def get_is_setup(*args):
4426 get_is_setup(_ParticleAdaptor p) -> bool
4427 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4429 return _IMP_atom.LennardJones_get_is_setup(*args)
4431 if _newclass:get_is_setup = staticmethod(get_is_setup)
4432 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
4433 def get_well_depth_key():
4434 """get_well_depth_key() -> FloatKey"""
4435 return _IMP_atom.LennardJones_get_well_depth_key()
4437 if _newclass:get_well_depth_key = staticmethod(get_well_depth_key)
4438 __swig_getmethods__[
"get_well_depth_key"] =
lambda x: get_well_depth_key
4439 def add_attribute(self, *args):
4441 add_attribute(LennardJones self, FloatKey k, IMP::Float v, bool opt)
4442 add_attribute(LennardJones self, FloatKey a0, IMP::Float a1)
4443 add_attribute(LennardJones self, IntKey a0, IMP::Int a1)
4444 add_attribute(LennardJones self, StringKey a0, IMP::String a1)
4445 add_attribute(LennardJones self, ParticleIndexKey a0, Particle a1)
4446 add_attribute(LennardJones self, ObjectKey a0, IMP::Object * a1)
4448 return _IMP_atom.LennardJones_add_attribute(self, *args)
4450 def get_value(self, *args):
4452 get_value(LennardJones self, FloatKey a0) -> IMP::Float
4453 get_value(LennardJones self, IntKey a0) -> IMP::Int
4454 get_value(LennardJones self, StringKey a0) -> IMP::String
4455 get_value(LennardJones self, ParticleIndexKey a0) -> Particle
4456 get_value(LennardJones self, ObjectKey a0) -> IMP::Object *
4458 return _IMP_atom.LennardJones_get_value(self, *args)
4460 def set_value(self, *args):
4462 set_value(LennardJones self, FloatKey a0, IMP::Float a1)
4463 set_value(LennardJones self, IntKey a0, IMP::Int a1)
4464 set_value(LennardJones self, StringKey a0, IMP::String a1)
4465 set_value(LennardJones self, ParticleIndexKey a0, Particle a1)
4466 set_value(LennardJones self, ObjectKey a0, IMP::Object * a1)
4468 return _IMP_atom.LennardJones_set_value(self, *args)
4470 def remove_attribute(self, *args):
4472 remove_attribute(LennardJones self, FloatKey a0)
4473 remove_attribute(LennardJones self, IntKey a0)
4474 remove_attribute(LennardJones self, StringKey a0)
4475 remove_attribute(LennardJones self, ParticleIndexKey a0)
4476 remove_attribute(LennardJones self, ObjectKey a0)
4478 return _IMP_atom.LennardJones_remove_attribute(self, *args)
4480 def has_attribute(self, *args):
4482 has_attribute(LennardJones self, FloatKey a0) -> bool
4483 has_attribute(LennardJones self, IntKey a0) -> bool
4484 has_attribute(LennardJones self, StringKey a0) -> bool
4485 has_attribute(LennardJones self, ParticleIndexKey a0) -> bool
4486 has_attribute(LennardJones self, ObjectKey a0) -> bool
4488 return _IMP_atom.LennardJones_has_attribute(self, *args)
4490 def get_derivative(self, *args):
4491 """get_derivative(LennardJones self, FloatKey a0) -> double"""
4492 return _IMP_atom.LennardJones_get_derivative(self, *args)
4495 """get_name(LennardJones self) -> std::string"""
4496 return _IMP_atom.LennardJones_get_name(self)
4498 def clear_caches(self):
4499 """clear_caches(LennardJones self)"""
4500 return _IMP_atom.LennardJones_clear_caches(self)
4502 def set_name(self, *args):
4503 """set_name(LennardJones self, std::string a0)"""
4504 return _IMP_atom.LennardJones_set_name(self, *args)
4507 """set_check_level(LennardJones self, IMP::base::CheckLevel a0)"""
4508 return _IMP_atom.LennardJones_set_check_level(self, *args)
4510 def add_to_derivative(self, *args):
4511 """add_to_derivative(LennardJones self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4512 return _IMP_atom.LennardJones_add_to_derivative(self, *args)
4514 def set_is_optimized(self, *args):
4515 """set_is_optimized(LennardJones self, FloatKey a0, bool a1)"""
4516 return _IMP_atom.LennardJones_set_is_optimized(self, *args)
4518 def get_is_optimized(self, *args):
4519 """get_is_optimized(LennardJones self, FloatKey a0) -> bool"""
4520 return _IMP_atom.LennardJones_get_is_optimized(self, *args)
4523 """get_check_level(LennardJones self) -> IMP::base::CheckLevel"""
4524 return _IMP_atom.LennardJones_get_check_level(self)
4526 def __eq__(self, *args):
4528 __eq__(LennardJones self, LennardJones o) -> bool
4529 __eq__(LennardJones self, Particle d) -> bool
4531 return _IMP_atom.LennardJones___eq__(self, *args)
4533 def __ne__(self, *args):
4535 __ne__(LennardJones self, LennardJones o) -> bool
4536 __ne__(LennardJones self, Particle d) -> bool
4538 return _IMP_atom.LennardJones___ne__(self, *args)
4540 def __le__(self, *args):
4542 __le__(LennardJones self, LennardJones o) -> bool
4543 __le__(LennardJones self, Particle d) -> bool
4545 return _IMP_atom.LennardJones___le__(self, *args)
4547 def __lt__(self, *args):
4549 __lt__(LennardJones self, LennardJones o) -> bool
4550 __lt__(LennardJones self, Particle d) -> bool
4552 return _IMP_atom.LennardJones___lt__(self, *args)
4554 def __ge__(self, *args):
4556 __ge__(LennardJones self, LennardJones o) -> bool
4557 __ge__(LennardJones self, Particle d) -> bool
4559 return _IMP_atom.LennardJones___ge__(self, *args)
4561 def __gt__(self, *args):
4563 __gt__(LennardJones self, LennardJones o) -> bool
4564 __gt__(LennardJones self, Particle d) -> bool
4566 return _IMP_atom.LennardJones___gt__(self, *args)
4569 """__str__(LennardJones self) -> std::string"""
4570 return _IMP_atom.LennardJones___str__(self)
4573 """__repr__(LennardJones self) -> std::string"""
4574 return _IMP_atom.LennardJones___repr__(self)
4576 __swig_destroy__ = _IMP_atom.delete_LennardJones
4577 __del__ =
lambda self :
None;
4578 LennardJones_swigregister = _IMP_atom.LennardJones_swigregister
4579 LennardJones_swigregister(LennardJones)
4581 def LennardJones_decorate_particle(*args):
4582 """LennardJones_decorate_particle(Particle p) -> LennardJones"""
4583 return _IMP_atom.LennardJones_decorate_particle(*args)
4585 def LennardJones_particle_is_instance(*args):
4587 particle_is_instance(Particle p) -> bool
4588 LennardJones_particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
4590 return _IMP_atom.LennardJones_particle_is_instance(*args)
4592 def LennardJones_setup_particle(*args):
4594 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> LennardJones
4595 setup_particle(_ParticleAdaptor decorator) -> LennardJones
4596 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float well_depth) -> LennardJones
4597 LennardJones_setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
4599 return _IMP_atom.LennardJones_setup_particle(*args)
4601 def LennardJones_get_is_setup(*args):
4603 get_is_setup(_ParticleAdaptor p) -> bool
4604 LennardJones_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4606 return _IMP_atom.LennardJones_get_is_setup(*args)
4608 def LennardJones_get_well_depth_key():
4609 """LennardJones_get_well_depth_key() -> FloatKey"""
4610 return _IMP_atom.LennardJones_get_well_depth_key()
4613 """Proxy of C++ IMP::atom::LennardJonesPairScore class"""
4614 __swig_setmethods__ = {}
4615 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4616 __setattr__ =
lambda self, name, value: _swig_setattr(self, LennardJonesPairScore, name, value)
4617 __swig_getmethods__ = {}
4618 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4619 __getattr__ =
lambda self, name: _swig_getattr(self, LennardJonesPairScore, name)
4620 def __init__(self, *args):
4621 """__init__(IMP::atom::LennardJonesPairScore self, SmoothingFunction f) -> LennardJonesPairScore"""
4622 this = _IMP_atom.new_LennardJonesPairScore(*args)
4623 try: self.this.append(this)
4624 except: self.this = this
4625 def set_repulsive_weight(self, *args):
4626 """set_repulsive_weight(LennardJonesPairScore self, double repulsive_weight)"""
4627 return _IMP_atom.LennardJonesPairScore_set_repulsive_weight(self, *args)
4629 def get_repulsive_weight(self):
4630 """get_repulsive_weight(LennardJonesPairScore self) -> double"""
4631 return _IMP_atom.LennardJonesPairScore_get_repulsive_weight(self)
4633 def set_attractive_weight(self, *args):
4634 """set_attractive_weight(LennardJonesPairScore self, double attractive_weight)"""
4635 return _IMP_atom.LennardJonesPairScore_set_attractive_weight(self, *args)
4637 def get_attractive_weight(self):
4638 """get_attractive_weight(LennardJonesPairScore self) -> double"""
4639 return _IMP_atom.LennardJonesPairScore_get_attractive_weight(self)
4641 def do_get_inputs(self, *args):
4642 """do_get_inputs(LennardJonesPairScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
4643 return _IMP_atom.LennardJonesPairScore_do_get_inputs(self, *args)
4645 def get_version_info(self):
4646 """get_version_info(LennardJonesPairScore self) -> VersionInfo"""
4647 return _IMP_atom.LennardJonesPairScore_get_version_info(self)
4649 __swig_destroy__ = _IMP_atom.delete_LennardJonesPairScore
4650 __del__ =
lambda self :
None;
4652 """__str__(LennardJonesPairScore self) -> std::string"""
4653 return _IMP_atom.LennardJonesPairScore___str__(self)
4656 """__repr__(LennardJonesPairScore self) -> std::string"""
4657 return _IMP_atom.LennardJonesPairScore___repr__(self)
4660 return _object_cast_to_LennardJonesPairScore(o)
4661 get_from = staticmethod(get_from)
4663 LennardJonesPairScore_swigregister = _IMP_atom.LennardJonesPairScore_swigregister
4664 LennardJonesPairScore_swigregister(LennardJonesPairScore)
4666 class MolecularDynamics(Simulator):
4667 """Proxy of C++ IMP::atom::MolecularDynamics class"""
4668 __swig_setmethods__ = {}
4669 for _s
in [Simulator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4670 __setattr__ =
lambda self, name, value: _swig_setattr(self, MolecularDynamics, name, value)
4671 __swig_getmethods__ = {}
4672 for _s
in [Simulator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4673 __getattr__ =
lambda self, name: _swig_getattr(self, MolecularDynamics, name)
4674 def __init__(self, *args):
4675 """__init__(IMP::atom::MolecularDynamics self, Model m) -> MolecularDynamics"""
4676 this = _IMP_atom.new_MolecularDynamics(*args)
4677 try: self.this.append(this)
4678 except: self.this = this
4679 def get_kinetic_energy(self):
4680 """get_kinetic_energy(MolecularDynamics self) -> IMP::Float"""
4681 return _IMP_atom.MolecularDynamics_get_kinetic_energy(self)
4683 def get_kinetic_temperature(self, *args):
4684 """get_kinetic_temperature(MolecularDynamics self, IMP::Float ekinetic) -> IMP::Float"""
4685 return _IMP_atom.MolecularDynamics_get_kinetic_temperature(self, *args)
4687 def set_velocity_cap(self, *args):
4688 """set_velocity_cap(MolecularDynamics self, IMP::Float velocity_cap)"""
4689 return _IMP_atom.MolecularDynamics_set_velocity_cap(self, *args)
4691 def assign_velocities(self, *args):
4692 """assign_velocities(MolecularDynamics self, IMP::Float temperature)"""
4693 return _IMP_atom.MolecularDynamics_assign_velocities(self, *args)
4695 def setup(self, *args):
4696 """setup(MolecularDynamics self, IMP::kernel::ParticleIndexes const & ps)"""
4697 return _IMP_atom.MolecularDynamics_setup(self, *args)
4699 def do_step(self, *args):
4700 """do_step(MolecularDynamics self, IMP::kernel::ParticleIndexes const & sc, double dt) -> double"""
4701 return _IMP_atom.MolecularDynamics_do_step(self, *args)
4703 def get_is_simulation_particle(self, *args):
4704 """get_is_simulation_particle(MolecularDynamics self, IMP::kernel::ParticleIndex p) -> bool"""
4705 return _IMP_atom.MolecularDynamics_get_is_simulation_particle(self, *args)
4707 def get_version_info(self):
4708 """get_version_info(MolecularDynamics self) -> VersionInfo"""
4709 return _IMP_atom.MolecularDynamics_get_version_info(self)
4711 __swig_destroy__ = _IMP_atom.delete_MolecularDynamics
4712 __del__ =
lambda self :
None;
4714 """__str__(MolecularDynamics self) -> std::string"""
4715 return _IMP_atom.MolecularDynamics___str__(self)
4718 """__repr__(MolecularDynamics self) -> std::string"""
4719 return _IMP_atom.MolecularDynamics___repr__(self)
4722 return _object_cast_to_MolecularDynamics(o)
4723 get_from = staticmethod(get_from)
4725 MolecularDynamics_swigregister = _IMP_atom.MolecularDynamics_swigregister
4726 MolecularDynamics_swigregister(MolecularDynamics)
4729 """Proxy of C++ IMP::atom::VelocityScalingOptimizerState class"""
4730 __swig_setmethods__ = {}
4732 __setattr__ =
lambda self, name, value: _swig_setattr(self, VelocityScalingOptimizerState, name, value)
4733 __swig_getmethods__ = {}
4735 __getattr__ =
lambda self, name: _swig_getattr(self, VelocityScalingOptimizerState, name)
4736 def __init__(self, *args):
4738 __init__(IMP::atom::VelocityScalingOptimizerState self, IMP::kernel::Particles const & pis, IMP::Float temperature, unsigned int skip_steps) -> VelocityScalingOptimizerState
4739 __init__(IMP::atom::VelocityScalingOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature) -> VelocityScalingOptimizerState
4741 this = _IMP_atom.new_VelocityScalingOptimizerState(*args)
4742 try: self.this.append(this)
4743 except: self.this = this
4744 def set_particles(self, *args):
4745 """set_particles(VelocityScalingOptimizerState self, IMP::kernel::Particles const & pis)"""
4746 return _IMP_atom.VelocityScalingOptimizerState_set_particles(self, *args)
4748 def set_temperature(self, *args):
4749 """set_temperature(VelocityScalingOptimizerState self, IMP::Float temperature)"""
4750 return _IMP_atom.VelocityScalingOptimizerState_set_temperature(self, *args)
4752 def rescale_velocities(self):
4753 """rescale_velocities(VelocityScalingOptimizerState self)"""
4754 return _IMP_atom.VelocityScalingOptimizerState_rescale_velocities(self)
4756 def get_version_info(self):
4757 """get_version_info(VelocityScalingOptimizerState self) -> VersionInfo"""
4758 return _IMP_atom.VelocityScalingOptimizerState_get_version_info(self)
4760 __swig_destroy__ = _IMP_atom.delete_VelocityScalingOptimizerState
4761 __del__ =
lambda self :
None;
4763 """__str__(VelocityScalingOptimizerState self) -> std::string"""
4764 return _IMP_atom.VelocityScalingOptimizerState___str__(self)
4767 """__repr__(VelocityScalingOptimizerState self) -> std::string"""
4768 return _IMP_atom.VelocityScalingOptimizerState___repr__(self)
4771 return _object_cast_to_VelocityScalingOptimizerState(o)
4772 get_from = staticmethod(get_from)
4774 VelocityScalingOptimizerState_swigregister = _IMP_atom.VelocityScalingOptimizerState_swigregister
4775 VelocityScalingOptimizerState_swigregister(VelocityScalingOptimizerState)
4777 class Fragment(Hierarchy):
4778 """Proxy of C++ IMP::atom::Fragment class"""
4779 __swig_setmethods__ = {}
4780 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4781 __setattr__ =
lambda self, name, value: _swig_setattr(self, Fragment, name, value)
4782 __swig_getmethods__ = {}
4783 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4784 __getattr__ =
lambda self, name: _swig_getattr(self, Fragment, name)
4785 def set_residue_indexes(self, *args):
4786 """set_residue_indexes(Fragment self, IMP::Ints o)"""
4787 return _IMP_atom.Fragment_set_residue_indexes(self, *args)
4789 def get_residue_indexes(self):
4790 """get_residue_indexes(Fragment self) -> IMP::Ints"""
4791 return _IMP_atom.Fragment_get_residue_indexes(self)
4793 def get_residue_index_ranges(self):
4794 """get_residue_index_ranges(Fragment self) -> IMP::IntPairs"""
4795 return _IMP_atom.Fragment_get_residue_index_ranges(self)
4797 def get_contains_residue(self, *args):
4798 """get_contains_residue(Fragment self, int rindex) -> bool"""
4799 return _IMP_atom.Fragment_get_contains_residue(self, *args)
4801 def __init__(self, *args):
4803 __init__(IMP::atom::Fragment self) -> Fragment
4804 __init__(IMP::atom::Fragment self, Model m, ::IMP::kernel::ParticleIndex id) -> Fragment
4805 __init__(IMP::atom::Fragment self, _ParticleAdaptor d) -> Fragment
4807 this = _IMP_atom.new_Fragment(*args)
4808 try: self.this.append(this)
4809 except: self.this = this
4810 def decorate_particle(*args):
4811 """decorate_particle(Particle p) -> Fragment"""
4812 return _IMP_atom.Fragment_decorate_particle(*args)
4814 if _newclass:decorate_particle = staticmethod(decorate_particle)
4815 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
4816 def particle_is_instance(*args):
4818 particle_is_instance(Particle p) -> bool
4819 particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
4821 return _IMP_atom.Fragment_particle_is_instance(*args)
4823 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
4824 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
4825 def get_is_setup(*args):
4827 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4828 get_is_setup(_ParticleAdaptor p) -> bool
4830 return _IMP_atom.Fragment_get_is_setup(*args)
4832 if _newclass:get_is_setup = staticmethod(get_is_setup)
4833 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
4834 def show(self, *args):
4836 show(Fragment self, _ostream out=std::cout)
4839 return _IMP_atom.Fragment_show(self, *args)
4841 def setup_particle(*args):
4843 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Fragment
4844 setup_particle(_ParticleAdaptor decorator) -> Fragment
4845 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Fragment other) -> Fragment
4846 setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
4847 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
4848 setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
4850 return _IMP_atom.Fragment_setup_particle(*args)
4852 if _newclass:setup_particle = staticmethod(setup_particle)
4853 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
4854 def add_attribute(self, *args):
4856 add_attribute(Fragment self, FloatKey k, IMP::Float v, bool opt)
4857 add_attribute(Fragment self, FloatKey a0, IMP::Float a1)
4858 add_attribute(Fragment self, IntKey a0, IMP::Int a1)
4859 add_attribute(Fragment self, StringKey a0, IMP::String a1)
4860 add_attribute(Fragment self, ParticleIndexKey a0, Particle a1)
4861 add_attribute(Fragment self, ObjectKey a0, IMP::Object * a1)
4863 return _IMP_atom.Fragment_add_attribute(self, *args)
4865 def get_value(self, *args):
4867 get_value(Fragment self, FloatKey a0) -> IMP::Float
4868 get_value(Fragment self, IntKey a0) -> IMP::Int
4869 get_value(Fragment self, StringKey a0) -> IMP::String
4870 get_value(Fragment self, ParticleIndexKey a0) -> Particle
4871 get_value(Fragment self, ObjectKey a0) -> IMP::Object *
4873 return _IMP_atom.Fragment_get_value(self, *args)
4875 def set_value(self, *args):
4877 set_value(Fragment self, FloatKey a0, IMP::Float a1)
4878 set_value(Fragment self, IntKey a0, IMP::Int a1)
4879 set_value(Fragment self, StringKey a0, IMP::String a1)
4880 set_value(Fragment self, ParticleIndexKey a0, Particle a1)
4881 set_value(Fragment self, ObjectKey a0, IMP::Object * a1)
4883 return _IMP_atom.Fragment_set_value(self, *args)
4885 def remove_attribute(self, *args):
4887 remove_attribute(Fragment self, FloatKey a0)
4888 remove_attribute(Fragment self, IntKey a0)
4889 remove_attribute(Fragment self, StringKey a0)
4890 remove_attribute(Fragment self, ParticleIndexKey a0)
4891 remove_attribute(Fragment self, ObjectKey a0)
4893 return _IMP_atom.Fragment_remove_attribute(self, *args)
4895 def has_attribute(self, *args):
4897 has_attribute(Fragment self, FloatKey a0) -> bool
4898 has_attribute(Fragment self, IntKey a0) -> bool
4899 has_attribute(Fragment self, StringKey a0) -> bool
4900 has_attribute(Fragment self, ParticleIndexKey a0) -> bool
4901 has_attribute(Fragment self, ObjectKey a0) -> bool
4903 return _IMP_atom.Fragment_has_attribute(self, *args)
4905 def get_derivative(self, *args):
4906 """get_derivative(Fragment self, FloatKey a0) -> double"""
4907 return _IMP_atom.Fragment_get_derivative(self, *args)
4910 """get_name(Fragment self) -> std::string"""
4911 return _IMP_atom.Fragment_get_name(self)
4913 def clear_caches(self):
4914 """clear_caches(Fragment self)"""
4915 return _IMP_atom.Fragment_clear_caches(self)
4917 def set_name(self, *args):
4918 """set_name(Fragment self, std::string a0)"""
4919 return _IMP_atom.Fragment_set_name(self, *args)
4922 """set_check_level(Fragment self, IMP::base::CheckLevel a0)"""
4923 return _IMP_atom.Fragment_set_check_level(self, *args)
4925 def add_to_derivative(self, *args):
4926 """add_to_derivative(Fragment self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4927 return _IMP_atom.Fragment_add_to_derivative(self, *args)
4929 def set_is_optimized(self, *args):
4930 """set_is_optimized(Fragment self, FloatKey a0, bool a1)"""
4931 return _IMP_atom.Fragment_set_is_optimized(self, *args)
4933 def get_is_optimized(self, *args):
4934 """get_is_optimized(Fragment self, FloatKey a0) -> bool"""
4935 return _IMP_atom.Fragment_get_is_optimized(self, *args)
4938 """get_check_level(Fragment self) -> IMP::base::CheckLevel"""
4939 return _IMP_atom.Fragment_get_check_level(self)
4941 def __eq__(self, *args):
4943 __eq__(Fragment self, Fragment o) -> bool
4944 __eq__(Fragment self, Particle d) -> bool
4946 return _IMP_atom.Fragment___eq__(self, *args)
4948 def __ne__(self, *args):
4950 __ne__(Fragment self, Fragment o) -> bool
4951 __ne__(Fragment self, Particle d) -> bool
4953 return _IMP_atom.Fragment___ne__(self, *args)
4955 def __le__(self, *args):
4957 __le__(Fragment self, Fragment o) -> bool
4958 __le__(Fragment self, Particle d) -> bool
4960 return _IMP_atom.Fragment___le__(self, *args)
4962 def __lt__(self, *args):
4964 __lt__(Fragment self, Fragment o) -> bool
4965 __lt__(Fragment self, Particle d) -> bool
4967 return _IMP_atom.Fragment___lt__(self, *args)
4969 def __ge__(self, *args):
4971 __ge__(Fragment self, Fragment o) -> bool
4972 __ge__(Fragment self, Particle d) -> bool
4974 return _IMP_atom.Fragment___ge__(self, *args)
4976 def __gt__(self, *args):
4978 __gt__(Fragment self, Fragment o) -> bool
4979 __gt__(Fragment self, Particle d) -> bool
4981 return _IMP_atom.Fragment___gt__(self, *args)
4984 """__str__(Fragment self) -> std::string"""
4985 return _IMP_atom.Fragment___str__(self)
4988 """__repr__(Fragment self) -> std::string"""
4989 return _IMP_atom.Fragment___repr__(self)
4991 __swig_destroy__ = _IMP_atom.delete_Fragment
4992 __del__ =
lambda self :
None;
4993 Fragment_swigregister = _IMP_atom.Fragment_swigregister
4994 Fragment_swigregister(Fragment)
4996 def Fragment_decorate_particle(*args):
4997 """Fragment_decorate_particle(Particle p) -> Fragment"""
4998 return _IMP_atom.Fragment_decorate_particle(*args)
5000 def Fragment_particle_is_instance(*args):
5002 particle_is_instance(Particle p) -> bool
5003 Fragment_particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
5005 return _IMP_atom.Fragment_particle_is_instance(*args)
5007 def Fragment_get_is_setup(*args):
5009 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
5010 Fragment_get_is_setup(_ParticleAdaptor p) -> bool
5012 return _IMP_atom.Fragment_get_is_setup(*args)
5014 def Fragment_setup_particle(*args):
5016 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Fragment
5017 setup_particle(_ParticleAdaptor decorator) -> Fragment
5018 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Fragment other) -> Fragment
5019 setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
5020 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
5021 Fragment_setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
5023 return _IMP_atom.Fragment_setup_particle(*args)
5026 """Proxy of C++ IMP::atom::StereochemistryPairFilter class"""
5027 __swig_setmethods__ = {}
5029 __setattr__ =
lambda self, name, value: _swig_setattr(self, StereochemistryPairFilter, name, value)
5030 __swig_getmethods__ = {}
5032 __getattr__ =
lambda self, name: _swig_getattr(self, StereochemistryPairFilter, name)
5034 """__init__(IMP::atom::StereochemistryPairFilter self) -> StereochemistryPairFilter"""
5035 this = _IMP_atom.new_StereochemistryPairFilter()
5036 try: self.this.append(this)
5037 except: self.this = this
5038 def set_bonds(self, *args):
5039 """set_bonds(StereochemistryPairFilter self, IMP::kernel::Particles const & bonds)"""
5040 return _IMP_atom.StereochemistryPairFilter_set_bonds(self, *args)
5042 def set_angles(self, *args):
5043 """set_angles(StereochemistryPairFilter self, IMP::kernel::Particles const & angles)"""
5044 return _IMP_atom.StereochemistryPairFilter_set_angles(self, *args)
5046 def set_dihedrals(self, *args):
5047 """set_dihedrals(StereochemistryPairFilter self, IMP::kernel::Particles const & dihedrals)"""
5048 return _IMP_atom.StereochemistryPairFilter_set_dihedrals(self, *args)
5050 def do_get_inputs(self, *args):
5051 """do_get_inputs(StereochemistryPairFilter self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
5052 return _IMP_atom.StereochemistryPairFilter_do_get_inputs(self, *args)
5054 def get_value(self, *args):
5056 get_value(StereochemistryPairFilter self, IMP::kernel::ParticlePair const & a) -> int
5057 get_value(StereochemistryPairFilter self, IMP::kernel::ParticlePairsTemp const & o) -> IMP::Ints
5059 return _IMP_atom.StereochemistryPairFilter_get_value(self, *args)
5061 def get_value_index(self, *args):
5063 get_value_index(StereochemistryPairFilter self, Model m, IMP::kernel::ParticleIndexPair const & p) -> int
5064 get_value_index(StereochemistryPairFilter self, Model m, IMP::kernel::ParticleIndexPairs const & o) -> IMP::Ints
5066 return _IMP_atom.StereochemistryPairFilter_get_value_index(self, *args)
5068 def get_version_info(self):
5069 """get_version_info(StereochemistryPairFilter self) -> VersionInfo"""
5070 return _IMP_atom.StereochemistryPairFilter_get_version_info(self)
5072 __swig_destroy__ = _IMP_atom.delete_StereochemistryPairFilter
5073 __del__ =
lambda self :
None;
5075 """__str__(StereochemistryPairFilter self) -> std::string"""
5076 return _IMP_atom.StereochemistryPairFilter___str__(self)
5079 """__repr__(StereochemistryPairFilter self) -> std::string"""
5080 return _IMP_atom.StereochemistryPairFilter___repr__(self)
5083 return _object_cast_to_StereochemistryPairFilter(o)
5084 get_from = staticmethod(get_from)
5086 StereochemistryPairFilter_swigregister = _IMP_atom.StereochemistryPairFilter_swigregister
5087 StereochemistryPairFilter_swigregister(StereochemistryPairFilter)
5090 """Proxy of C++ IMP::atom::Mass class"""
5091 __swig_setmethods__ = {}
5092 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5093 __setattr__ =
lambda self, name, value: _swig_setattr(self, Mass, name, value)
5094 __swig_getmethods__ = {}
5095 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5096 __getattr__ =
lambda self, name: _swig_getattr(self, Mass, name)
5098 """get_mass(Mass self) -> IMP::Float"""
5099 return _IMP_atom.Mass_get_mass(self)
5101 def set_mass(self, *args):
5102 """set_mass(Mass self, IMP::Float d)"""
5103 return _IMP_atom.Mass_set_mass(self, *args)
5105 def __init__(self, *args):
5107 __init__(IMP::atom::Mass self) -> Mass
5108 __init__(IMP::atom::Mass self, Model m, ::IMP::kernel::ParticleIndex id) -> Mass
5109 __init__(IMP::atom::Mass self, _ParticleAdaptor d) -> Mass
5111 this = _IMP_atom.new_Mass(*args)
5112 try: self.this.append(this)
5113 except: self.this = this
5114 def decorate_particle(*args):
5115 """decorate_particle(Particle p) -> Mass"""
5116 return _IMP_atom.Mass_decorate_particle(*args)
5118 if _newclass:decorate_particle = staticmethod(decorate_particle)
5119 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
5120 def particle_is_instance(*args):
5122 particle_is_instance(Particle p) -> bool
5123 particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
5125 return _IMP_atom.Mass_particle_is_instance(*args)
5127 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
5128 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
5129 def get_is_setup(*args):
5131 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
5132 get_is_setup(_ParticleAdaptor p) -> bool
5134 return _IMP_atom.Mass_get_is_setup(*args)
5136 if _newclass:get_is_setup = staticmethod(get_is_setup)
5137 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
5138 def show(self, *args):
5140 show(Mass self, _ostream out=std::cout)
5143 return _IMP_atom.Mass_show(self, *args)
5145 def setup_particle(*args):
5147 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float mass) -> Mass
5148 setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
5150 return _IMP_atom.Mass_setup_particle(*args)
5152 if _newclass:setup_particle = staticmethod(setup_particle)
5153 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
5155 """get_mass_key() -> FloatKey"""
5156 return _IMP_atom.Mass_get_mass_key()
5158 if _newclass:get_mass_key = staticmethod(get_mass_key)
5159 __swig_getmethods__[
"get_mass_key"] =
lambda x: get_mass_key
5160 def add_attribute(self, *args):
5162 add_attribute(Mass self, FloatKey k, IMP::Float v, bool opt)
5163 add_attribute(Mass self, FloatKey a0, IMP::Float a1)
5164 add_attribute(Mass self, IntKey a0, IMP::Int a1)
5165 add_attribute(Mass self, StringKey a0, IMP::String a1)
5166 add_attribute(Mass self, ParticleIndexKey a0, Particle a1)
5167 add_attribute(Mass self, ObjectKey a0, IMP::Object * a1)
5169 return _IMP_atom.Mass_add_attribute(self, *args)
5171 def get_value(self, *args):
5173 get_value(Mass self, FloatKey a0) -> IMP::Float
5174 get_value(Mass self, IntKey a0) -> IMP::Int
5175 get_value(Mass self, StringKey a0) -> IMP::String
5176 get_value(Mass self, ParticleIndexKey a0) -> Particle
5177 get_value(Mass self, ObjectKey a0) -> IMP::Object *
5179 return _IMP_atom.Mass_get_value(self, *args)
5181 def set_value(self, *args):
5183 set_value(Mass self, FloatKey a0, IMP::Float a1)
5184 set_value(Mass self, IntKey a0, IMP::Int a1)
5185 set_value(Mass self, StringKey a0, IMP::String a1)
5186 set_value(Mass self, ParticleIndexKey a0, Particle a1)
5187 set_value(Mass self, ObjectKey a0, IMP::Object * a1)
5189 return _IMP_atom.Mass_set_value(self, *args)
5191 def remove_attribute(self, *args):
5193 remove_attribute(Mass self, FloatKey a0)
5194 remove_attribute(Mass self, IntKey a0)
5195 remove_attribute(Mass self, StringKey a0)
5196 remove_attribute(Mass self, ParticleIndexKey a0)
5197 remove_attribute(Mass self, ObjectKey a0)
5199 return _IMP_atom.Mass_remove_attribute(self, *args)
5201 def has_attribute(self, *args):
5203 has_attribute(Mass self, FloatKey a0) -> bool
5204 has_attribute(Mass self, IntKey a0) -> bool
5205 has_attribute(Mass self, StringKey a0) -> bool
5206 has_attribute(Mass self, ParticleIndexKey a0) -> bool
5207 has_attribute(Mass self, ObjectKey a0) -> bool
5209 return _IMP_atom.Mass_has_attribute(self, *args)
5211 def get_derivative(self, *args):
5212 """get_derivative(Mass self, FloatKey a0) -> double"""
5213 return _IMP_atom.Mass_get_derivative(self, *args)
5216 """get_name(Mass self) -> std::string"""
5217 return _IMP_atom.Mass_get_name(self)
5219 def clear_caches(self):
5220 """clear_caches(Mass self)"""
5221 return _IMP_atom.Mass_clear_caches(self)
5223 def set_name(self, *args):
5224 """set_name(Mass self, std::string a0)"""
5225 return _IMP_atom.Mass_set_name(self, *args)
5228 """set_check_level(Mass self, IMP::base::CheckLevel a0)"""
5229 return _IMP_atom.Mass_set_check_level(self, *args)
5231 def add_to_derivative(self, *args):
5232 """add_to_derivative(Mass self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5233 return _IMP_atom.Mass_add_to_derivative(self, *args)
5235 def set_is_optimized(self, *args):
5236 """set_is_optimized(Mass self, FloatKey a0, bool a1)"""
5237 return _IMP_atom.Mass_set_is_optimized(self, *args)
5239 def get_is_optimized(self, *args):
5240 """get_is_optimized(Mass self, FloatKey a0) -> bool"""
5241 return _IMP_atom.Mass_get_is_optimized(self, *args)
5244 """get_check_level(Mass self) -> IMP::base::CheckLevel"""
5245 return _IMP_atom.Mass_get_check_level(self)
5247 def __eq__(self, *args):
5249 __eq__(Mass self, Mass o) -> bool
5250 __eq__(Mass self, Particle d) -> bool
5252 return _IMP_atom.Mass___eq__(self, *args)
5254 def __ne__(self, *args):
5256 __ne__(Mass self, Mass o) -> bool
5257 __ne__(Mass self, Particle d) -> bool
5259 return _IMP_atom.Mass___ne__(self, *args)
5261 def __le__(self, *args):
5263 __le__(Mass self, Mass o) -> bool
5264 __le__(Mass self, Particle d) -> bool
5266 return _IMP_atom.Mass___le__(self, *args)
5268 def __lt__(self, *args):
5270 __lt__(Mass self, Mass o) -> bool
5271 __lt__(Mass self, Particle d) -> bool
5273 return _IMP_atom.Mass___lt__(self, *args)
5275 def __ge__(self, *args):
5277 __ge__(Mass self, Mass o) -> bool
5278 __ge__(Mass self, Particle d) -> bool
5280 return _IMP_atom.Mass___ge__(self, *args)
5282 def __gt__(self, *args):
5284 __gt__(Mass self, Mass o) -> bool
5285 __gt__(Mass self, Particle d) -> bool
5287 return _IMP_atom.Mass___gt__(self, *args)
5290 """__str__(Mass self) -> std::string"""
5291 return _IMP_atom.Mass___str__(self)
5294 """__repr__(Mass self) -> std::string"""
5295 return _IMP_atom.Mass___repr__(self)
5297 __swig_destroy__ = _IMP_atom.delete_Mass
5298 __del__ =
lambda self :
None;
5299 Mass_swigregister = _IMP_atom.Mass_swigregister
5300 Mass_swigregister(Mass)
5302 def Mass_decorate_particle(*args):
5303 """Mass_decorate_particle(Particle p) -> Mass"""
5304 return _IMP_atom.Mass_decorate_particle(*args)
5306 def Mass_particle_is_instance(*args):
5308 particle_is_instance(Particle p) -> bool
5309 Mass_particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
5311 return _IMP_atom.Mass_particle_is_instance(*args)
5313 def Mass_get_is_setup(*args):
5315 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
5316 Mass_get_is_setup(_ParticleAdaptor p) -> bool
5318 return _IMP_atom.Mass_get_is_setup(*args)
5320 def Mass_setup_particle(*args):
5322 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float mass) -> Mass
5323 Mass_setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
5325 return _IMP_atom.Mass_setup_particle(*args)
5327 def Mass_get_mass_key():
5328 """Mass_get_mass_key() -> FloatKey"""
5329 return _IMP_atom.Mass_get_mass_key()
5332 """Proxy of C++ IMP::atom::BondedPairFilter class"""
5333 __swig_setmethods__ = {}
5335 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondedPairFilter, name, value)
5336 __swig_getmethods__ = {}
5338 __getattr__ =
lambda self, name: _swig_getattr(self, BondedPairFilter, name)
5340 """__init__(IMP::atom::BondedPairFilter self) -> BondedPairFilter"""
5341 this = _IMP_atom.new_BondedPairFilter()
5342 try: self.this.append(this)
5343 except: self.this = this
5344 def do_get_inputs(self, *args):
5345 """do_get_inputs(BondedPairFilter self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
5346 return _IMP_atom.BondedPairFilter_do_get_inputs(self, *args)
5348 def get_value(self, *args):
5350 get_value(BondedPairFilter self, IMP::kernel::ParticlePair const & a) -> int
5351 get_value(BondedPairFilter self, IMP::kernel::ParticlePairsTemp const & o) -> IMP::Ints
5353 return _IMP_atom.BondedPairFilter_get_value(self, *args)
5355 def get_value_index(self, *args):
5357 get_value_index(BondedPairFilter self, Model m, IMP::kernel::ParticleIndexPair const & p) -> int
5358 get_value_index(BondedPairFilter self, Model m, IMP::kernel::ParticleIndexPairs const & o) -> IMP::Ints
5360 return _IMP_atom.BondedPairFilter_get_value_index(self, *args)
5362 def get_version_info(self):
5363 """get_version_info(BondedPairFilter self) -> VersionInfo"""
5364 return _IMP_atom.BondedPairFilter_get_version_info(self)
5366 __swig_destroy__ = _IMP_atom.delete_BondedPairFilter
5367 __del__ =
lambda self :
None;
5369 """__str__(BondedPairFilter self) -> std::string"""
5370 return _IMP_atom.BondedPairFilter___str__(self)
5373 """__repr__(BondedPairFilter self) -> std::string"""
5374 return _IMP_atom.BondedPairFilter___repr__(self)
5377 return _object_cast_to_BondedPairFilter(o)
5378 get_from = staticmethod(get_from)
5380 BondedPairFilter_swigregister = _IMP_atom.BondedPairFilter_swigregister
5381 BondedPairFilter_swigregister(BondedPairFilter)
5384 """Proxy of C++ IMP::atom::Mol2Selector class"""
5385 __swig_setmethods__ = {}
5386 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5387 __setattr__ =
lambda self, name, value: _swig_setattr(self, Mol2Selector, name, value)
5388 __swig_getmethods__ = {}
5389 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5390 __getattr__ =
lambda self, name: _swig_getattr(self, Mol2Selector, name)
5391 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined - class is abstract")
5392 def get_is_selected(self, *args):
5393 """get_is_selected(Mol2Selector self, std::string const & atom_line) -> bool"""
5394 return _IMP_atom.Mol2Selector_get_is_selected(self, *args)
5396 __swig_destroy__ = _IMP_atom.delete_Mol2Selector
5397 __del__ =
lambda self :
None;
5399 """__str__(Mol2Selector self) -> std::string"""
5400 return _IMP_atom.Mol2Selector___str__(self)
5403 """__repr__(Mol2Selector self) -> std::string"""
5404 return _IMP_atom.Mol2Selector___repr__(self)
5407 return _object_cast_to_Mol2Selector(o)
5408 get_from = staticmethod(get_from)
5410 Mol2Selector_swigregister = _IMP_atom.Mol2Selector_swigregister
5411 Mol2Selector_swigregister(Mol2Selector)
5413 class AllMol2Selector(Mol2Selector):
5414 """Proxy of C++ IMP::atom::AllMol2Selector class"""
5415 __swig_setmethods__ = {}
5416 for _s
in [Mol2Selector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5417 __setattr__ =
lambda self, name, value: _swig_setattr(self, AllMol2Selector, name, value)
5418 __swig_getmethods__ = {}
5419 for _s
in [Mol2Selector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5420 __getattr__ =
lambda self, name: _swig_getattr(self, AllMol2Selector, name)
5421 def get_version_info(self):
5422 """get_version_info(AllMol2Selector self) -> VersionInfo"""
5423 return _IMP_atom.AllMol2Selector_get_version_info(self)
5425 __swig_destroy__ = _IMP_atom.delete_AllMol2Selector
5426 __del__ =
lambda self :
None;
5428 """__str__(AllMol2Selector self) -> std::string"""
5429 return _IMP_atom.AllMol2Selector___str__(self)
5432 """__repr__(AllMol2Selector self) -> std::string"""
5433 return _IMP_atom.AllMol2Selector___repr__(self)
5436 return _object_cast_to_AllMol2Selector(o)
5437 get_from = staticmethod(get_from)
5440 """__init__(IMP::atom::AllMol2Selector self) -> AllMol2Selector"""
5441 this = _IMP_atom.new_AllMol2Selector()
5442 try: self.this.append(this)
5443 except: self.this = this
5444 AllMol2Selector_swigregister = _IMP_atom.AllMol2Selector_swigregister
5445 AllMol2Selector_swigregister(AllMol2Selector)
5447 class NonHydrogenMol2Selector(Mol2Selector):
5448 """Proxy of C++ IMP::atom::NonHydrogenMol2Selector class"""
5449 __swig_setmethods__ = {}
5450 for _s
in [Mol2Selector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5451 __setattr__ =
lambda self, name, value: _swig_setattr(self, NonHydrogenMol2Selector, name, value)
5452 __swig_getmethods__ = {}
5453 for _s
in [Mol2Selector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5454 __getattr__ =
lambda self, name: _swig_getattr(self, NonHydrogenMol2Selector, name)
5455 def get_version_info(self):
5456 """get_version_info(NonHydrogenMol2Selector self) -> VersionInfo"""
5457 return _IMP_atom.NonHydrogenMol2Selector_get_version_info(self)
5459 __swig_destroy__ = _IMP_atom.delete_NonHydrogenMol2Selector
5460 __del__ =
lambda self :
None;
5462 """__str__(NonHydrogenMol2Selector self) -> std::string"""
5463 return _IMP_atom.NonHydrogenMol2Selector___str__(self)
5466 """__repr__(NonHydrogenMol2Selector self) -> std::string"""
5467 return _IMP_atom.NonHydrogenMol2Selector___repr__(self)
5470 return _object_cast_to_NonHydrogenMol2Selector(o)
5471 get_from = staticmethod(get_from)
5474 """__init__(IMP::atom::NonHydrogenMol2Selector self) -> NonHydrogenMol2Selector"""
5475 this = _IMP_atom.new_NonHydrogenMol2Selector()
5476 try: self.this.append(this)
5477 except: self.this = this
5478 NonHydrogenMol2Selector_swigregister = _IMP_atom.NonHydrogenMol2Selector_swigregister
5479 NonHydrogenMol2Selector_swigregister(NonHydrogenMol2Selector)
5484 read_mol2(TextInput mol2_file, Model model, Mol2Selector mol2sel=nullptr) -> Hierarchy
5485 read_mol2(TextInput mol2_file, Model model) -> Hierarchy
5487 return _IMP_atom.read_mol2(*args)
5490 """write_mol2(Hierarchy rhd, TextOutput file_name)"""
5491 return _IMP_atom.write_mol2(*args)
5493 """Proxy of C++ IMP::atom::SecondaryStructureResidue class"""
5494 __swig_setmethods__ = {}
5495 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5496 __setattr__ =
lambda self, name, value: _swig_setattr(self, SecondaryStructureResidue, name, value)
5497 __swig_getmethods__ = {}
5498 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5499 __getattr__ =
lambda self, name: _swig_getattr(self, SecondaryStructureResidue, name)
5500 def __init__(self, *args):
5502 __init__(IMP::atom::SecondaryStructureResidue self) -> SecondaryStructureResidue
5503 __init__(IMP::atom::SecondaryStructureResidue self, Model m, ::IMP::kernel::ParticleIndex id) -> SecondaryStructureResidue
5504 __init__(IMP::atom::SecondaryStructureResidue self, _ParticleAdaptor d) -> SecondaryStructureResidue
5506 this = _IMP_atom.new_SecondaryStructureResidue(*args)
5507 try: self.this.append(this)
5508 except: self.this = this
5509 def decorate_particle(*args):
5510 """decorate_particle(Particle p) -> SecondaryStructureResidue"""
5511 return _IMP_atom.SecondaryStructureResidue_decorate_particle(*args)
5513 if _newclass:decorate_particle = staticmethod(decorate_particle)
5514 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
5515 def particle_is_instance(*args):
5517 particle_is_instance(Particle p) -> bool
5518 particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
5520 return _IMP_atom.SecondaryStructureResidue_particle_is_instance(*args)
5522 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
5523 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
5524 def show(self, *args):
5526 show(SecondaryStructureResidue self, _ostream out=std::cout)
5527 show(SecondaryStructureResidue self)
5529 return _IMP_atom.SecondaryStructureResidue_show(self, *args)
5531 def setup_particle(*args):
5533 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand,
5534 IMP::Float prob_coil) -> SecondaryStructureResidue
5535 setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
5536 setup_particle(Particle res_p) -> SecondaryStructureResidue
5538 return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
5540 if _newclass:setup_particle = staticmethod(setup_particle)
5541 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
5542 def get_is_setup(*args):
5544 get_is_setup(_ParticleAdaptor p) -> bool
5545 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
5547 return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
5549 if _newclass:get_is_setup = staticmethod(get_is_setup)
5550 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
5551 def get_particle(self):
5552 """get_particle(SecondaryStructureResidue self) -> Particle"""
5553 return _IMP_atom.SecondaryStructureResidue_get_particle(self)
5555 def get_all_probabilities(self):
5556 """get_all_probabilities(SecondaryStructureResidue self) -> IMP::Floats"""
5557 return _IMP_atom.SecondaryStructureResidue_get_all_probabilities(self)
5559 def get_prob_helix(self):
5560 """get_prob_helix(SecondaryStructureResidue self) -> IMP::Float"""
5561 return _IMP_atom.SecondaryStructureResidue_get_prob_helix(self)
5563 def set_prob_helix(self, *args):
5564 """set_prob_helix(SecondaryStructureResidue self, IMP::Float t)"""
5565 return _IMP_atom.SecondaryStructureResidue_set_prob_helix(self, *args)
5567 def get_prob_strand(self):
5568 """get_prob_strand(SecondaryStructureResidue self) -> IMP::Float"""
5569 return _IMP_atom.SecondaryStructureResidue_get_prob_strand(self)
5571 def set_prob_strand(self, *args):
5572 """set_prob_strand(SecondaryStructureResidue self, IMP::Float t)"""
5573 return _IMP_atom.SecondaryStructureResidue_set_prob_strand(self, *args)
5575 def get_prob_coil(self):
5576 """get_prob_coil(SecondaryStructureResidue self) -> IMP::Float"""
5577 return _IMP_atom.SecondaryStructureResidue_get_prob_coil(self)
5579 def set_prob_coil(self, *args):
5580 """set_prob_coil(SecondaryStructureResidue self, IMP::Float t)"""
5581 return _IMP_atom.SecondaryStructureResidue_set_prob_coil(self, *args)
5583 def get_prob_helix_key():
5584 """get_prob_helix_key() -> FloatKey"""
5585 return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
5587 if _newclass:get_prob_helix_key = staticmethod(get_prob_helix_key)
5588 __swig_getmethods__[
"get_prob_helix_key"] =
lambda x: get_prob_helix_key
5589 def get_prob_strand_key():
5590 """get_prob_strand_key() -> FloatKey"""
5591 return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
5593 if _newclass:get_prob_strand_key = staticmethod(get_prob_strand_key)
5594 __swig_getmethods__[
"get_prob_strand_key"] =
lambda x: get_prob_strand_key
5595 def get_prob_coil_key():
5596 """get_prob_coil_key() -> FloatKey"""
5597 return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
5599 if _newclass:get_prob_coil_key = staticmethod(get_prob_coil_key)
5600 __swig_getmethods__[
"get_prob_coil_key"] =
lambda x: get_prob_coil_key
5601 def add_attribute(self, *args):
5603 add_attribute(SecondaryStructureResidue self, FloatKey k, IMP::Float v, bool opt)
5604 add_attribute(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
5605 add_attribute(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
5606 add_attribute(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
5607 add_attribute(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
5608 add_attribute(SecondaryStructureResidue self, ObjectKey a0, IMP::Object * a1)
5610 return _IMP_atom.SecondaryStructureResidue_add_attribute(self, *args)
5612 def get_value(self, *args):
5614 get_value(SecondaryStructureResidue self, FloatKey a0) -> IMP::Float
5615 get_value(SecondaryStructureResidue self, IntKey a0) -> IMP::Int
5616 get_value(SecondaryStructureResidue self, StringKey a0) -> IMP::String
5617 get_value(SecondaryStructureResidue self, ParticleIndexKey a0) -> Particle
5618 get_value(SecondaryStructureResidue self, ObjectKey a0) -> IMP::Object *
5620 return _IMP_atom.SecondaryStructureResidue_get_value(self, *args)
5622 def set_value(self, *args):
5624 set_value(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
5625 set_value(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
5626 set_value(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
5627 set_value(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
5628 set_value(SecondaryStructureResidue self, ObjectKey a0, IMP::Object * a1)
5630 return _IMP_atom.SecondaryStructureResidue_set_value(self, *args)
5632 def remove_attribute(self, *args):
5634 remove_attribute(SecondaryStructureResidue self, FloatKey a0)
5635 remove_attribute(SecondaryStructureResidue self, IntKey a0)
5636 remove_attribute(SecondaryStructureResidue self, StringKey a0)
5637 remove_attribute(SecondaryStructureResidue self, ParticleIndexKey a0)
5638 remove_attribute(SecondaryStructureResidue self, ObjectKey a0)
5640 return _IMP_atom.SecondaryStructureResidue_remove_attribute(self, *args)
5642 def has_attribute(self, *args):
5644 has_attribute(SecondaryStructureResidue self, FloatKey a0) -> bool
5645 has_attribute(SecondaryStructureResidue self, IntKey a0) -> bool
5646 has_attribute(SecondaryStructureResidue self, StringKey a0) -> bool
5647 has_attribute(SecondaryStructureResidue self, ParticleIndexKey a0) -> bool
5648 has_attribute(SecondaryStructureResidue self, ObjectKey a0) -> bool
5650 return _IMP_atom.SecondaryStructureResidue_has_attribute(self, *args)
5652 def get_derivative(self, *args):
5653 """get_derivative(SecondaryStructureResidue self, FloatKey a0) -> double"""
5654 return _IMP_atom.SecondaryStructureResidue_get_derivative(self, *args)
5657 """get_name(SecondaryStructureResidue self) -> std::string"""
5658 return _IMP_atom.SecondaryStructureResidue_get_name(self)
5660 def clear_caches(self):
5661 """clear_caches(SecondaryStructureResidue self)"""
5662 return _IMP_atom.SecondaryStructureResidue_clear_caches(self)
5664 def set_name(self, *args):
5665 """set_name(SecondaryStructureResidue self, std::string a0)"""
5666 return _IMP_atom.SecondaryStructureResidue_set_name(self, *args)
5669 """set_check_level(SecondaryStructureResidue self, IMP::base::CheckLevel a0)"""
5670 return _IMP_atom.SecondaryStructureResidue_set_check_level(self, *args)
5672 def add_to_derivative(self, *args):
5673 """add_to_derivative(SecondaryStructureResidue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5674 return _IMP_atom.SecondaryStructureResidue_add_to_derivative(self, *args)
5676 def set_is_optimized(self, *args):
5677 """set_is_optimized(SecondaryStructureResidue self, FloatKey a0, bool a1)"""
5678 return _IMP_atom.SecondaryStructureResidue_set_is_optimized(self, *args)
5680 def get_is_optimized(self, *args):
5681 """get_is_optimized(SecondaryStructureResidue self, FloatKey a0) -> bool"""
5682 return _IMP_atom.SecondaryStructureResidue_get_is_optimized(self, *args)
5685 """get_check_level(SecondaryStructureResidue self) -> IMP::base::CheckLevel"""
5686 return _IMP_atom.SecondaryStructureResidue_get_check_level(self)
5688 def __eq__(self, *args):
5690 __eq__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5691 __eq__(SecondaryStructureResidue self, Particle d) -> bool
5693 return _IMP_atom.SecondaryStructureResidue___eq__(self, *args)
5695 def __ne__(self, *args):
5697 __ne__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5698 __ne__(SecondaryStructureResidue self, Particle d) -> bool
5700 return _IMP_atom.SecondaryStructureResidue___ne__(self, *args)
5702 def __le__(self, *args):
5704 __le__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5705 __le__(SecondaryStructureResidue self, Particle d) -> bool
5707 return _IMP_atom.SecondaryStructureResidue___le__(self, *args)
5709 def __lt__(self, *args):
5711 __lt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5712 __lt__(SecondaryStructureResidue self, Particle d) -> bool
5714 return _IMP_atom.SecondaryStructureResidue___lt__(self, *args)
5716 def __ge__(self, *args):
5718 __ge__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5719 __ge__(SecondaryStructureResidue self, Particle d) -> bool
5721 return _IMP_atom.SecondaryStructureResidue___ge__(self, *args)
5723 def __gt__(self, *args):
5725 __gt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5726 __gt__(SecondaryStructureResidue self, Particle d) -> bool
5728 return _IMP_atom.SecondaryStructureResidue___gt__(self, *args)
5731 """__str__(SecondaryStructureResidue self) -> std::string"""
5732 return _IMP_atom.SecondaryStructureResidue___str__(self)
5735 """__repr__(SecondaryStructureResidue self) -> std::string"""
5736 return _IMP_atom.SecondaryStructureResidue___repr__(self)
5738 __swig_destroy__ = _IMP_atom.delete_SecondaryStructureResidue
5739 __del__ =
lambda self :
None;
5740 SecondaryStructureResidue_swigregister = _IMP_atom.SecondaryStructureResidue_swigregister
5741 SecondaryStructureResidue_swigregister(SecondaryStructureResidue)
5743 def SecondaryStructureResidue_decorate_particle(*args):
5744 """SecondaryStructureResidue_decorate_particle(Particle p) -> SecondaryStructureResidue"""
5745 return _IMP_atom.SecondaryStructureResidue_decorate_particle(*args)
5747 def SecondaryStructureResidue_particle_is_instance(*args):
5749 particle_is_instance(Particle p) -> bool
5750 SecondaryStructureResidue_particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
5752 return _IMP_atom.SecondaryStructureResidue_particle_is_instance(*args)
5754 def SecondaryStructureResidue_setup_particle(*args):
5756 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand,
5757 IMP::Float prob_coil) -> SecondaryStructureResidue
5758 setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
5759 SecondaryStructureResidue_setup_particle(Particle res_p) -> SecondaryStructureResidue
5761 return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
5763 def SecondaryStructureResidue_get_is_setup(*args):
5765 get_is_setup(_ParticleAdaptor p) -> bool
5766 SecondaryStructureResidue_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
5768 return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
5770 def SecondaryStructureResidue_get_prob_helix_key():
5771 """SecondaryStructureResidue_get_prob_helix_key() -> FloatKey"""
5772 return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
5774 def SecondaryStructureResidue_get_prob_strand_key():
5775 """SecondaryStructureResidue_get_prob_strand_key() -> FloatKey"""
5776 return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
5778 def SecondaryStructureResidue_get_prob_coil_key():
5779 """SecondaryStructureResidue_get_prob_coil_key() -> FloatKey"""
5780 return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
5785 setup_coarse_secondary_structure_residue(IMP::kernel::Particles const & ssr_ps, Model mdl, bool winner_takes_all_per_res=False) -> SecondaryStructureResidue
5786 setup_coarse_secondary_structure_residue(IMP::kernel::Particles const & ssr_ps, Model mdl) -> SecondaryStructureResidue
5788 return _IMP_atom.setup_coarse_secondary_structure_residue(*args)
5792 setup_coarse_secondary_structure_residues(IMP::kernel::Particles const & ssr_ps, Model mdl, int coarse_factor, int start_res_num,
5793 bool winner_takes_all_per_res=False) -> IMP::atom::SecondaryStructureResidues
5794 setup_coarse_secondary_structure_residues(IMP::kernel::Particles const & ssr_ps, Model mdl, int coarse_factor, int start_res_num) -> IMP::atom::SecondaryStructureResidues
5796 return _IMP_atom.setup_coarse_secondary_structure_residues(*args)
5799 """get_secondary_structure_match_score(SecondaryStructureResidue ssr1, SecondaryStructureResidue ssr2) -> IMP::Float"""
5800 return _IMP_atom.get_secondary_structure_match_score(*args)
5802 def read_psipred(*args):
5804 read_psipred(TextInput inf, Model mdl) -> IMP::atom::SecondaryStructureResidues
5805 read_psipred(TextInput inf, IMP::kernel::Particles ps) -> IMP::atom::SecondaryStructureResidues
5807 return _IMP_atom.read_psipred(*args)
5809 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> class"""
5810 __swig_setmethods__ = {}
5811 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5812 __setattr__ =
lambda self, name, value: _swig_setattr(self, _ADopeBase, name, value)
5813 __swig_getmethods__ = {}
5814 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5815 __getattr__ =
lambda self, name: _swig_getattr(self, _ADopeBase, name)
5816 __repr__ = _swig_repr
5817 def __init__(self, *args):
5819 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0, std::string name="FunctorDistancePairScore %1%") -> _ADopeBase
5820 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0) -> _ADopeBase
5822 this = _IMP_atom.new__ADopeBase(*args)
5823 try: self.this.append(this)
5824 except: self.this = this
5825 def do_get_inputs(self, *args):
5826 """do_get_inputs(_ADopeBase self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
5827 return _IMP_atom._ADopeBase_do_get_inputs(self, *args)
5829 def get_version_info(self):
5830 """get_version_info(_ADopeBase self) -> VersionInfo"""
5831 return _IMP_atom._ADopeBase_get_version_info(self)
5833 __swig_destroy__ = _IMP_atom.delete__ADopeBase
5834 __del__ =
lambda self :
None;
5835 _ADopeBase_swigregister = _IMP_atom._ADopeBase_swigregister
5836 _ADopeBase_swigregister(_ADopeBase)
5839 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::DopeType,false,true,false)>)> class"""
5840 __swig_setmethods__ = {}
5841 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5842 __setattr__ =
lambda self, name, value: _swig_setattr(self, _BDopeBase, name, value)
5843 __swig_getmethods__ = {}
5844 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5845 __getattr__ =
lambda self, name: _swig_getattr(self, _BDopeBase, name)
5846 __repr__ = _swig_repr
5847 def __init__(self, *args):
5849 __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,
5850 std::string name="FunctorDistancePairScore %1%") -> _BDopeBase
5851 __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
5853 this = _IMP_atom.new__BDopeBase(*args)
5854 try: self.this.append(this)
5855 except: self.this = this
5856 def do_get_inputs(self, *args):
5857 """do_get_inputs(_BDopeBase self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
5858 return _IMP_atom._BDopeBase_do_get_inputs(self, *args)
5860 def get_version_info(self):
5861 """get_version_info(_BDopeBase self) -> VersionInfo"""
5862 return _IMP_atom._BDopeBase_get_version_info(self)
5864 __swig_destroy__ = _IMP_atom.delete__BDopeBase
5865 __del__ =
lambda self :
None;
5866 _BDopeBase_swigregister = _IMP_atom._BDopeBase_swigregister
5867 _BDopeBase_swigregister(_BDopeBase)
5870 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::ProteinLigandType,true,false)>)> class"""
5871 __swig_setmethods__ = {}
5872 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5873 __setattr__ =
lambda self, name, value: _swig_setattr(self, _SPSFTB, name, value)
5874 __swig_getmethods__ = {}
5875 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5876 __getattr__ =
lambda self, name: _swig_getattr(self, _SPSFTB, name)
5877 __repr__ = _swig_repr
5878 def __init__(self, *args):
5880 __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,
5881 std::string name="FunctorDistancePairScore %1%") -> _SPSFTB
5882 __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
5884 this = _IMP_atom.new__SPSFTB(*args)
5885 try: self.this.append(this)
5886 except: self.this = this
5887 def do_get_inputs(self, *args):
5888 """do_get_inputs(_SPSFTB self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
5889 return _IMP_atom._SPSFTB_do_get_inputs(self, *args)
5891 def get_version_info(self):
5892 """get_version_info(_SPSFTB self) -> VersionInfo"""
5893 return _IMP_atom._SPSFTB_get_version_info(self)
5895 __swig_destroy__ = _IMP_atom.delete__SPSFTB
5896 __del__ =
lambda self :
None;
5897 _SPSFTB_swigregister = _IMP_atom._SPSFTB_swigregister
5898 _SPSFTB_swigregister(_SPSFTB)
5900 class _SPSTF(_SPSFTB):
5901 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> class"""
5902 __swig_setmethods__ = {}
5903 for _s
in [_SPSFTB]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5904 __setattr__ =
lambda self, name, value: _swig_setattr(self, _SPSTF, name, value)
5905 __swig_getmethods__ = {}
5906 for _s
in [_SPSFTB]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5907 __getattr__ =
lambda self, name: _swig_getattr(self, _SPSTF, name)
5908 __repr__ = _swig_repr
5909 def __init__(self, *args):
5911 __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file) -> _SPSTF
5912 __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSTF
5914 this = _IMP_atom.new__SPSTF(*args)
5915 try: self.this.append(this)
5916 except: self.this = this
5917 __swig_destroy__ = _IMP_atom.delete__SPSTF
5918 __del__ =
lambda self :
None;
5919 _SPSTF_swigregister = _IMP_atom._SPSTF_swigregister
5920 _SPSTF_swigregister(_SPSTF)
5922 class _SPSFT(_BDopeBase):
5923 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> class"""
5924 __swig_setmethods__ = {}
5925 for _s
in [_BDopeBase]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5926 __setattr__ =
lambda self, name, value: _swig_setattr(self, _SPSFT, name, value)
5927 __swig_getmethods__ = {}
5928 for _s
in [_BDopeBase]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5929 __getattr__ =
lambda self, name: _swig_getattr(self, _SPSFT, name)
5930 __repr__ = _swig_repr
5931 def __init__(self, *args):
5933 __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file) -> _SPSFT
5934 __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSFT
5936 this = _IMP_atom.new__SPSFT(*args)
5937 try: self.this.append(this)
5938 except: self.this = this
5939 __swig_destroy__ = _IMP_atom.delete__SPSFT
5940 __del__ =
lambda self :
None;
5941 _SPSFT_swigregister = _IMP_atom._SPSFT_swigregister
5942 _SPSFT_swigregister(_SPSFT)
5944 class ProteinLigandAtomPairScore(_SPSTF):
5945 """Proxy of C++ IMP::atom::ProteinLigandAtomPairScore class"""
5946 __swig_setmethods__ = {}
5947 for _s
in [_SPSTF]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5948 __setattr__ =
lambda self, name, value: _swig_setattr(self, ProteinLigandAtomPairScore, name, value)
5949 __swig_getmethods__ = {}
5950 for _s
in [_SPSTF]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5951 __getattr__ =
lambda self, name: _swig_getattr(self, ProteinLigandAtomPairScore, name)
5952 def __init__(self, *args):
5954 __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold=std::numeric_limits< double >::max()) -> ProteinLigandAtomPairScore
5955 __init__(IMP::atom::ProteinLigandAtomPairScore self) -> ProteinLigandAtomPairScore
5956 __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold, TextInput data_file) -> ProteinLigandAtomPairScore
5958 this = _IMP_atom.new_ProteinLigandAtomPairScore(*args)
5959 try: self.this.append(this)
5960 except: self.this = this
5961 def get_maximum_distance(self):
5962 """get_maximum_distance(ProteinLigandAtomPairScore self) -> double"""
5963 return _IMP_atom.ProteinLigandAtomPairScore_get_maximum_distance(self)
5966 """__str__(ProteinLigandAtomPairScore self) -> std::string"""
5967 return _IMP_atom.ProteinLigandAtomPairScore___str__(self)
5970 """__repr__(ProteinLigandAtomPairScore self) -> std::string"""
5971 return _IMP_atom.ProteinLigandAtomPairScore___repr__(self)
5974 return _object_cast_to_ProteinLigandAtomPairScore(o)
5975 get_from = staticmethod(get_from)
5977 __swig_destroy__ = _IMP_atom.delete_ProteinLigandAtomPairScore
5978 __del__ =
lambda self :
None;
5979 ProteinLigandAtomPairScore_swigregister = _IMP_atom.ProteinLigandAtomPairScore_swigregister
5980 ProteinLigandAtomPairScore_swigregister(ProteinLigandAtomPairScore)
5983 """Proxy of C++ IMP::atom::ProteinLigandRestraint class"""
5984 __swig_setmethods__ = {}
5986 __setattr__ =
lambda self, name, value: _swig_setattr(self, ProteinLigandRestraint, name, value)
5987 __swig_getmethods__ = {}
5989 __getattr__ =
lambda self, name: _swig_getattr(self, ProteinLigandRestraint, name)
5990 def __init__(self, *args):
5992 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold=std::numeric_limits< double >::max()) -> ProteinLigandRestraint
5993 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand) -> ProteinLigandRestraint
5994 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold, TextInput data_file) -> ProteinLigandRestraint
5996 this = _IMP_atom.new_ProteinLigandRestraint(*args)
5997 try: self.this.append(this)
5998 except: self.this = this
6000 """__str__(ProteinLigandRestraint self) -> std::string"""
6001 return _IMP_atom.ProteinLigandRestraint___str__(self)
6004 """__repr__(ProteinLigandRestraint self) -> std::string"""
6005 return _IMP_atom.ProteinLigandRestraint___repr__(self)
6008 return _object_cast_to_ProteinLigandRestraint(o)
6009 get_from = staticmethod(get_from)
6011 __swig_destroy__ = _IMP_atom.delete_ProteinLigandRestraint
6012 __del__ =
lambda self :
None;
6013 ProteinLigandRestraint_swigregister = _IMP_atom.ProteinLigandRestraint_swigregister
6014 ProteinLigandRestraint_swigregister(ProteinLigandRestraint)
6018 """add_protein_ligand_score_data(Hierarchy h)"""
6019 return _IMP_atom.add_protein_ligand_score_data(*args)
6020 class AtomType(IMP.base._Value):
6021 """Proxy of C++ IMP::Key<(8974343,false)> class"""
6022 __swig_setmethods__ = {}
6023 for _s
in [IMP.base._Value]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
6024 __setattr__ =
lambda self, name, value: _swig_setattr(self, AtomType, name, value)
6025 __swig_getmethods__ = {}
6026 for _s
in [IMP.base._Value]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
6027 __getattr__ =
lambda self, name: _swig_getattr(self, AtomType, name)
6028 def __init__(self, *args):
6030 __init__(IMP::Key<(8974343,false)> self) -> AtomType
6031 __init__(IMP::Key<(8974343,false)> self, std::string c) -> AtomType
6032 __init__(IMP::Key<(8974343,false)> self, unsigned int i) -> AtomType
6034 this = _IMP_atom.new_AtomType(*args)
6035 try: self.this.append(this)
6036 except: self.this = this
6038 """add_key(std::string sc) -> unsigned int"""
6039 return _IMP_atom.AtomType_add_key(*args)
6041 if _newclass:add_key = staticmethod(add_key)
6042 __swig_getmethods__[
"add_key"] =
lambda x: add_key
6043 def get_key_exists(*args):
6044 """get_key_exists(std::string sc) -> bool"""
6045 return _IMP_atom.AtomType_get_key_exists(*args)
6047 if _newclass:get_key_exists = staticmethod(get_key_exists)
6048 __swig_getmethods__[
"get_key_exists"] =
lambda x: get_key_exists
6049 def get_string(self):
6050 """get_string(AtomType self) -> std::string const"""
6051 return _IMP_atom.AtomType_get_string(self)
6053 def __eq__(self, *args):
6054 """__eq__(AtomType self, AtomType o) -> bool"""
6055 return _IMP_atom.AtomType___eq__(self, *args)
6057 def __ne__(self, *args):
6058 """__ne__(AtomType self, AtomType o) -> bool"""
6059 return _IMP_atom.AtomType___ne__(self, *args)
6061 def __lt__(self, *args):
6062 """__lt__(AtomType self, AtomType o) -> bool"""
6063 return _IMP_atom.AtomType___lt__(self, *args)
6065 def __gt__(self, *args):
6066 """__gt__(AtomType self, AtomType o) -> bool"""
6067 return _IMP_atom.AtomType___gt__(self, *args)
6069 def __ge__(self, *args):
6070 """__ge__(AtomType self, AtomType o) -> bool"""
6071 return _IMP_atom.AtomType___ge__(self, *args)
6073 def __le__(self, *args):
6074 """__le__(AtomType self, AtomType o) -> bool"""
6075 return _IMP_atom.AtomType___le__(self, *args)
6078 """__hash__(AtomType self) -> std::size_t"""
6079 return _IMP_atom.AtomType___hash__(self)
6081 def show(self, *args):
6083 show(AtomType self, _ostream out=std::cout)
6086 return _IMP_atom.AtomType_show(self, *args)
6088 def add_alias(*args):
6089 """add_alias(AtomType old_key, std::string new_name) -> AtomType"""
6090 return _IMP_atom.AtomType_add_alias(*args)
6092 if _newclass:add_alias = staticmethod(add_alias)
6093 __swig_getmethods__[
"add_alias"] =
lambda x: add_alias
6095 """get_index(AtomType self) -> unsigned int"""
6096 return _IMP_atom.AtomType_get_index(self)
6098 def show_all(*args):
6099 """show_all(_ostream out)"""
6100 return _IMP_atom.AtomType_show_all(*args)
6102 if _newclass:show_all = staticmethod(show_all)
6103 __swig_getmethods__[
"show_all"] =
lambda x: show_all
6104 def get_all_strings():
6105 """get_all_strings() -> IMP::base::Vector< std::string >"""
6106 return _IMP_atom.AtomType_get_all_strings()
6108 if _newclass:get_all_strings = staticmethod(get_all_strings)
6109 __swig_getmethods__[
"get_all_strings"] =
lambda x: get_all_strings
6110 def get_number_unique():
6111 """get_number_unique() -> unsigned int"""
6112 return _IMP_atom.AtomType_get_number_unique()
6114 if _newclass:get_number_unique = staticmethod(get_number_unique)
6115 __swig_getmethods__[
"get_number_unique"] =
lambda x: get_number_unique
6117 """__str__(AtomType self) -> std::string"""
6118 return _IMP_atom.AtomType___str__(self)
6121 """__repr__(AtomType self) -> std::string"""
6122 return _IMP_atom.AtomType___repr__(self)
6124 __swig_destroy__ = _IMP_atom.delete_AtomType
6125 __del__ =
lambda self :
None;
6126 AtomType_swigregister = _IMP_atom.AtomType_swigregister
6127 AtomType_swigregister(AtomType)
6129 def AtomType_add_key(*args):
6130 """AtomType_add_key(std::string sc) -> unsigned int"""
6131 return _IMP_atom.AtomType_add_key(*args)
6133 def AtomType_get_key_exists(*args):
6134 """AtomType_get_key_exists(std::string sc) -> bool"""
6135 return _IMP_atom.AtomType_get_key_exists(*args)
6137 def AtomType_add_alias(*args):
6138 """AtomType_add_alias(AtomType old_key, std::string new_name) -> AtomType"""
6139 return _IMP_atom.AtomType_add_alias(*args)
6141 def AtomType_show_all(*args):
6142 """AtomType_show_all(_ostream out)"""
6143 return _IMP_atom.AtomType_show_all(*args)
6145 def AtomType_get_all_strings():
6146 """AtomType_get_all_strings() -> IMP::base::Vector< std::string >"""
6147 return _IMP_atom.AtomType_get_all_strings()
6149 def AtomType_get_number_unique():
6150 """AtomType_get_number_unique() -> unsigned int"""
6151 return _IMP_atom.AtomType_get_number_unique()
6153 class ResidueType(IMP.base._Value):
6154 """Proxy of C++ IMP::Key<(90784334,true)> class"""
6155 __swig_setmethods__ = {}
6156 for _s
in [IMP.base._Value]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
6157 __setattr__ =
lambda self, name, value: _swig_setattr(self, ResidueType, name, value)
6158 __swig_getmethods__ = {}
6159 for _s
in [IMP.base._Value]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
6160 __getattr__ =
lambda self, name: _swig_getattr(self, ResidueType, name)
6161 def __init__(self, *args):
6163 __init__(IMP::Key<(90784334,true)> self) -> ResidueType
6164 __init__(IMP::Key<(90784334,true)> self, std::string c) -> ResidueType
6165 __init__(IMP::Key<(90784334,true)> self, unsigned int i) -> ResidueType
6167 this = _IMP_atom.new_ResidueType(*args)
6168 try: self.this.append(this)
6169 except: self.this = this
6171 """add_key(std::string sc) -> unsigned int"""
6172 return _IMP_atom.ResidueType_add_key(*args)
6174 if _newclass:add_key = staticmethod(add_key)
6175 __swig_getmethods__[
"add_key"] =
lambda x: add_key
6176 def get_key_exists(*args):
6177 """get_key_exists(std::string sc) -> bool"""
6178 return _IMP_atom.ResidueType_get_key_exists(*args)
6180 if _newclass:get_key_exists = staticmethod(get_key_exists)
6181 __swig_getmethods__[
"get_key_exists"] =
lambda x: get_key_exists
6182 def get_string(self):
6183 """get_string(ResidueType self) -> std::string const"""
6184 return _IMP_atom.ResidueType_get_string(self)
6186 def __eq__(self, *args):
6187 """__eq__(ResidueType self, ResidueType o) -> bool"""
6188 return _IMP_atom.ResidueType___eq__(self, *args)
6190 def __ne__(self, *args):
6191 """__ne__(ResidueType self, ResidueType o) -> bool"""
6192 return _IMP_atom.ResidueType___ne__(self, *args)
6194 def __lt__(self, *args):
6195 """__lt__(ResidueType self, ResidueType o) -> bool"""
6196 return _IMP_atom.ResidueType___lt__(self, *args)
6198 def __gt__(self, *args):
6199 """__gt__(ResidueType self, ResidueType o) -> bool"""
6200 return _IMP_atom.ResidueType___gt__(self, *args)
6202 def __ge__(self, *args):
6203 """__ge__(ResidueType self, ResidueType o) -> bool"""
6204 return _IMP_atom.ResidueType___ge__(self, *args)
6206 def __le__(self, *args):
6207 """__le__(ResidueType self, ResidueType o) -> bool"""
6208 return _IMP_atom.ResidueType___le__(self, *args)
6211 """__hash__(ResidueType self) -> std::size_t"""
6212 return _IMP_atom.ResidueType___hash__(self)
6214 def show(self, *args):
6216 show(ResidueType self, _ostream out=std::cout)
6217 show(ResidueType self)
6219 return _IMP_atom.ResidueType_show(self, *args)
6221 def add_alias(*args):
6222 """add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
6223 return _IMP_atom.ResidueType_add_alias(*args)
6225 if _newclass:add_alias = staticmethod(add_alias)
6226 __swig_getmethods__[
"add_alias"] =
lambda x: add_alias
6228 """get_index(ResidueType self) -> unsigned int"""
6229 return _IMP_atom.ResidueType_get_index(self)
6231 def show_all(*args):
6232 """show_all(_ostream out)"""
6233 return _IMP_atom.ResidueType_show_all(*args)
6235 if _newclass:show_all = staticmethod(show_all)
6236 __swig_getmethods__[
"show_all"] =
lambda x: show_all
6237 def get_all_strings():
6238 """get_all_strings() -> IMP::base::Vector< std::string >"""
6239 return _IMP_atom.ResidueType_get_all_strings()
6241 if _newclass:get_all_strings = staticmethod(get_all_strings)
6242 __swig_getmethods__[
"get_all_strings"] =
lambda x: get_all_strings
6243 def get_number_unique():
6244 """get_number_unique() -> unsigned int"""
6245 return _IMP_atom.ResidueType_get_number_unique()
6247 if _newclass:get_number_unique = staticmethod(get_number_unique)
6248 __swig_getmethods__[
"get_number_unique"] =
lambda x: get_number_unique
6250 """__str__(ResidueType self) -> std::string"""
6251 return _IMP_atom.ResidueType___str__(self)
6254 """__repr__(ResidueType self) -> std::string"""
6255 return _IMP_atom.ResidueType___repr__(self)
6257 __swig_destroy__ = _IMP_atom.delete_ResidueType
6258 __del__ =
lambda self :
None;
6259 ResidueType_swigregister = _IMP_atom.ResidueType_swigregister
6260 ResidueType_swigregister(ResidueType)
6262 def ResidueType_add_key(*args):
6263 """ResidueType_add_key(std::string sc) -> unsigned int"""
6264 return _IMP_atom.ResidueType_add_key(*args)
6266 def ResidueType_get_key_exists(*args):
6267 """ResidueType_get_key_exists(std::string sc) -> bool"""
6268 return _IMP_atom.ResidueType_get_key_exists(*args)
6270 def ResidueType_add_alias(*args):
6271 """ResidueType_add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
6272 return _IMP_atom.ResidueType_add_alias(*args)
6274 def ResidueType_show_all(*args):
6275 """ResidueType_show_all(_ostream out)"""
6276 return _IMP_atom.ResidueType_show_all(*args)
6278 def ResidueType_get_all_strings():
6279 """ResidueType_get_all_strings() -> IMP::base::Vector< std::string >"""
6280 return _IMP_atom.ResidueType_get_all_strings()
6282 def ResidueType_get_number_unique():
6283 """ResidueType_get_number_unique() -> unsigned int"""
6284 return _IMP_atom.ResidueType_get_number_unique()
6286 UNKNOWN_ELEMENT = _IMP_atom.UNKNOWN_ELEMENT
6395 NUMBER_OF_ELEMENTS = _IMP_atom.NUMBER_OF_ELEMENTS
6397 def hash_value(*args):
6398 """hash_value(IMP::atom::Element e) -> size_t"""
6399 return _IMP_atom.hash_value(*args)
6400 class ElementTable(_object):
6401 """Proxy of C++ IMP::atom::ElementTable class"""
6402 __swig_setmethods__ = {}
6403 __setattr__ =
lambda self, name, value: _swig_setattr(self, ElementTable, name, value)
6404 __swig_getmethods__ = {}
6405 __getattr__ =
lambda self, name: _swig_getattr(self, ElementTable, name)
6406 __repr__ = _swig_repr
6408 """__init__(IMP::atom::ElementTable self) -> ElementTable"""
6409 this = _IMP_atom.new_ElementTable()
6410 try: self.this.append(this)
6411 except: self.this = this
6412 def get_element(self, *args):
6413 """get_element(ElementTable self, std::string const & s) -> IMP::atom::Element"""
6414 return _IMP_atom.ElementTable_get_element(self, *args)
6416 def get_name(self, *args):
6417 """get_name(ElementTable self, IMP::atom::Element e) -> std::string"""
6418 return _IMP_atom.ElementTable_get_name(self, *args)
6421 """get_mass(ElementTable self, IMP::atom::Element e) -> IMP::Float"""
6422 return _IMP_atom.ElementTable_get_mass(self, *args)
6424 __swig_destroy__ = _IMP_atom.delete_ElementTable
6425 __del__ =
lambda self :
None;
6426 ElementTable_swigregister = _IMP_atom.ElementTable_swigregister
6427 ElementTable_swigregister(ElementTable)
6430 def get_element_table():
6431 """get_element_table() -> ElementTable"""
6432 return _IMP_atom.get_element_table()
6433 class Atom(Hierarchy):
6434 """Proxy of C++ IMP::atom::Atom class"""
6435 __swig_setmethods__ = {}
6436 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
6437 __setattr__ =
lambda self, name, value: _swig_setattr(self, Atom, name, value)
6438 __swig_getmethods__ = {}
6439 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
6440 __getattr__ =
lambda self, name: _swig_getattr(self, Atom, name)
6441 def __init__(self, *args):
6443 __init__(IMP::atom::Atom self) -> Atom
6444 __init__(IMP::atom::Atom self, Model m, ::IMP::kernel::ParticleIndex id) -> Atom
6445 __init__(IMP::atom::Atom self, _ParticleAdaptor d) -> Atom
6447 this = _IMP_atom.new_Atom(*args)
6448 try: self.this.append(this)
6449 except: self.this = this
6450 def decorate_particle(*args):
6451 """decorate_particle(Particle p) -> Atom"""
6452 return _IMP_atom.Atom_decorate_particle(*args)
6454 if _newclass:decorate_particle = staticmethod(decorate_particle)
6455 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
6456 def particle_is_instance(*args):
6458 particle_is_instance(Particle p) -> bool
6459 particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
6461 return _IMP_atom.Atom_particle_is_instance(*args)
6463 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
6464 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
6465 def show(self, *args):
6467 show(Atom self, _ostream out=std::cout)
6470 return _IMP_atom.Atom_show(self, *args)
6472 def setup_particle(*args):
6474 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Atom other) -> Atom
6475 setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
6476 setup_particle(Model m, IMP::kernel::ParticleIndex pi, AtomType atom_type) -> Atom
6477 setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
6479 return _IMP_atom.Atom_setup_particle(*args)
6481 if _newclass:setup_particle = staticmethod(setup_particle)
6482 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
6483 def get_is_setup(*args):
6485 get_is_setup(_ParticleAdaptor p) -> bool
6486 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
6488 return _IMP_atom.Atom_get_is_setup(*args)
6490 if _newclass:get_is_setup = staticmethod(get_is_setup)
6491 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
6492 def get_atom_type(self):
6493 """get_atom_type(Atom self) -> AtomType"""
6494 return _IMP_atom.Atom_get_atom_type(self)
6496 def set_atom_type(self, *args):
6497 """set_atom_type(Atom self, AtomType t)"""
6498 return _IMP_atom.Atom_set_atom_type(self, *args)
6500 def get_element(self):
6501 """get_element(Atom self) -> IMP::atom::Element"""
6502 return _IMP_atom.Atom_get_element(self)
6504 def set_element(self, *args):
6505 """set_element(Atom self, IMP::atom::Element e)"""
6506 return _IMP_atom.Atom_set_element(self, *args)
6508 def get_occupancy(self):
6509 """get_occupancy(Atom self) -> double"""
6510 return _IMP_atom.Atom_get_occupancy(self)
6512 def set_occupancy(self, *args):
6513 """set_occupancy(Atom self, double occupancy)"""
6514 return _IMP_atom.Atom_set_occupancy(self, *args)
6516 def get_temperature_factor(self):
6517 """get_temperature_factor(Atom self) -> double"""
6518 return _IMP_atom.Atom_get_temperature_factor(self)
6520 def set_temperature_factor(self, *args):
6521 """set_temperature_factor(Atom self, double tempFactor)"""
6522 return _IMP_atom.Atom_set_temperature_factor(self, *args)
6524 def get_input_index(self):
6525 """get_input_index(Atom self) -> IMP::Int"""
6526 return _IMP_atom.Atom_get_input_index(self)
6528 def set_input_index(self, *args):
6529 """set_input_index(Atom self, IMP::Int t)"""
6530 return _IMP_atom.Atom_set_input_index(self, *args)
6532 def get_atom_type_key():
6533 """get_atom_type_key() -> IntKey"""
6534 return _IMP_atom.Atom_get_atom_type_key()
6536 if _newclass:get_atom_type_key = staticmethod(get_atom_type_key)
6537 __swig_getmethods__[
"get_atom_type_key"] =
lambda x: get_atom_type_key
6538 def get_element_key():
6539 """get_element_key() -> IntKey"""
6540 return _IMP_atom.Atom_get_element_key()
6542 if _newclass:get_element_key = staticmethod(get_element_key)
6543 __swig_getmethods__[
"get_element_key"] =
lambda x: get_element_key
6544 def get_input_index_key():
6545 """get_input_index_key() -> IntKey"""
6546 return _IMP_atom.Atom_get_input_index_key()
6548 if _newclass:get_input_index_key = staticmethod(get_input_index_key)
6549 __swig_getmethods__[
"get_input_index_key"] =
lambda x: get_input_index_key
6550 def get_occupancy_key():
6551 """get_occupancy_key() -> FloatKey"""
6552 return _IMP_atom.Atom_get_occupancy_key()
6554 if _newclass:get_occupancy_key = staticmethod(get_occupancy_key)
6555 __swig_getmethods__[
"get_occupancy_key"] =
lambda x: get_occupancy_key
6556 def get_temperature_factor_key():
6557 """get_temperature_factor_key() -> FloatKey"""
6558 return _IMP_atom.Atom_get_temperature_factor_key()
6560 if _newclass:get_temperature_factor_key = staticmethod(get_temperature_factor_key)
6561 __swig_getmethods__[
"get_temperature_factor_key"] =
lambda x: get_temperature_factor_key
6562 def add_attribute(self, *args):
6564 add_attribute(Atom self, FloatKey k, IMP::Float v, bool opt)
6565 add_attribute(Atom self, FloatKey a0, IMP::Float a1)
6566 add_attribute(Atom self, IntKey a0, IMP::Int a1)
6567 add_attribute(Atom self, StringKey a0, IMP::String a1)
6568 add_attribute(Atom self, ParticleIndexKey a0, Particle a1)
6569 add_attribute(Atom self, ObjectKey a0, IMP::Object * a1)
6571 return _IMP_atom.Atom_add_attribute(self, *args)
6573 def get_value(self, *args):
6575 get_value(Atom self, FloatKey a0) -> IMP::Float
6576 get_value(Atom self, IntKey a0) -> IMP::Int
6577 get_value(Atom self, StringKey a0) -> IMP::String
6578 get_value(Atom self, ParticleIndexKey a0) -> Particle
6579 get_value(Atom self, ObjectKey a0) -> IMP::Object *
6581 return _IMP_atom.Atom_get_value(self, *args)
6583 def set_value(self, *args):
6585 set_value(Atom self, FloatKey a0, IMP::Float a1)
6586 set_value(Atom self, IntKey a0, IMP::Int a1)
6587 set_value(Atom self, StringKey a0, IMP::String a1)
6588 set_value(Atom self, ParticleIndexKey a0, Particle a1)
6589 set_value(Atom self, ObjectKey a0, IMP::Object * a1)
6591 return _IMP_atom.Atom_set_value(self, *args)
6593 def remove_attribute(self, *args):
6595 remove_attribute(Atom self, FloatKey a0)
6596 remove_attribute(Atom self, IntKey a0)
6597 remove_attribute(Atom self, StringKey a0)
6598 remove_attribute(Atom self, ParticleIndexKey a0)
6599 remove_attribute(Atom self, ObjectKey a0)
6601 return _IMP_atom.Atom_remove_attribute(self, *args)
6603 def has_attribute(self, *args):
6605 has_attribute(Atom self, FloatKey a0) -> bool
6606 has_attribute(Atom self, IntKey a0) -> bool
6607 has_attribute(Atom self, StringKey a0) -> bool
6608 has_attribute(Atom self, ParticleIndexKey a0) -> bool
6609 has_attribute(Atom self, ObjectKey a0) -> bool
6611 return _IMP_atom.Atom_has_attribute(self, *args)
6613 def get_derivative(self, *args):
6614 """get_derivative(Atom self, FloatKey a0) -> double"""
6615 return _IMP_atom.Atom_get_derivative(self, *args)
6618 """get_name(Atom self) -> std::string"""
6619 return _IMP_atom.Atom_get_name(self)
6621 def clear_caches(self):
6622 """clear_caches(Atom self)"""
6623 return _IMP_atom.Atom_clear_caches(self)
6625 def set_name(self, *args):
6626 """set_name(Atom self, std::string a0)"""
6627 return _IMP_atom.Atom_set_name(self, *args)
6630 """set_check_level(Atom self, IMP::base::CheckLevel a0)"""
6631 return _IMP_atom.Atom_set_check_level(self, *args)
6633 def add_to_derivative(self, *args):
6634 """add_to_derivative(Atom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6635 return _IMP_atom.Atom_add_to_derivative(self, *args)
6637 def set_is_optimized(self, *args):
6638 """set_is_optimized(Atom self, FloatKey a0, bool a1)"""
6639 return _IMP_atom.Atom_set_is_optimized(self, *args)
6641 def get_is_optimized(self, *args):
6642 """get_is_optimized(Atom self, FloatKey a0) -> bool"""
6643 return _IMP_atom.Atom_get_is_optimized(self, *args)
6646 """get_check_level(Atom self) -> IMP::base::CheckLevel"""
6647 return _IMP_atom.Atom_get_check_level(self)
6649 def __eq__(self, *args):
6651 __eq__(Atom self, Atom o) -> bool
6652 __eq__(Atom self, Particle d) -> bool
6654 return _IMP_atom.Atom___eq__(self, *args)
6656 def __ne__(self, *args):
6658 __ne__(Atom self, Atom o) -> bool
6659 __ne__(Atom self, Particle d) -> bool
6661 return _IMP_atom.Atom___ne__(self, *args)
6663 def __le__(self, *args):
6665 __le__(Atom self, Atom o) -> bool
6666 __le__(Atom self, Particle d) -> bool
6668 return _IMP_atom.Atom___le__(self, *args)
6670 def __lt__(self, *args):
6672 __lt__(Atom self, Atom o) -> bool
6673 __lt__(Atom self, Particle d) -> bool
6675 return _IMP_atom.Atom___lt__(self, *args)
6677 def __ge__(self, *args):
6679 __ge__(Atom self, Atom o) -> bool
6680 __ge__(Atom self, Particle d) -> bool
6682 return _IMP_atom.Atom___ge__(self, *args)
6684 def __gt__(self, *args):
6686 __gt__(Atom self, Atom o) -> bool
6687 __gt__(Atom self, Particle d) -> bool
6689 return _IMP_atom.Atom___gt__(self, *args)
6692 """__str__(Atom self) -> std::string"""
6693 return _IMP_atom.Atom___str__(self)
6696 """__repr__(Atom self) -> std::string"""
6697 return _IMP_atom.Atom___repr__(self)
6699 __swig_destroy__ = _IMP_atom.delete_Atom
6700 __del__ =
lambda self :
None;
6701 Atom_swigregister = _IMP_atom.Atom_swigregister
6702 Atom_swigregister(Atom)
6703 cvar = _IMP_atom.cvar
6704 AT_UNKNOWN = cvar.AT_UNKNOWN
6714 AT_HA1 = cvar.AT_HA1
6715 AT_HA2 = cvar.AT_HA2
6716 AT_HA3 = cvar.AT_HA3
6719 AT_HB1 = cvar.AT_HB1
6720 AT_HB2 = cvar.AT_HB2
6721 AT_HB3 = cvar.AT_HB3
6722 AT_OXT = cvar.AT_OXT
6723 AT_CH3 = cvar.AT_CH3
6726 AT_CG1 = cvar.AT_CG1
6727 AT_CG2 = cvar.AT_CG2
6729 AT_HG1 = cvar.AT_HG1
6730 AT_HG2 = cvar.AT_HG2
6731 AT_HG3 = cvar.AT_HG3
6732 AT_HG11 = cvar.AT_HG11
6733 AT_HG21 = cvar.AT_HG21
6734 AT_HG31 = cvar.AT_HG31
6735 AT_HG12 = cvar.AT_HG12
6736 AT_HG13 = cvar.AT_HG13
6737 AT_HG22 = cvar.AT_HG22
6738 AT_HG23 = cvar.AT_HG23
6739 AT_HG32 = cvar.AT_HG32
6741 AT_OG1 = cvar.AT_OG1
6744 AT_CD1 = cvar.AT_CD1
6745 AT_CD2 = cvar.AT_CD2
6747 AT_HD1 = cvar.AT_HD1
6748 AT_HD2 = cvar.AT_HD2
6749 AT_HD3 = cvar.AT_HD3
6750 AT_HD11 = cvar.AT_HD11
6751 AT_HD21 = cvar.AT_HD21
6752 AT_HD31 = cvar.AT_HD31
6753 AT_HD12 = cvar.AT_HD12
6754 AT_HD13 = cvar.AT_HD13
6755 AT_HD22 = cvar.AT_HD22
6756 AT_HD23 = cvar.AT_HD23
6757 AT_HD32 = cvar.AT_HD32
6759 AT_OD1 = cvar.AT_OD1
6760 AT_OD2 = cvar.AT_OD2
6761 AT_ND1 = cvar.AT_ND1
6762 AT_ND2 = cvar.AT_ND2
6764 AT_CE1 = cvar.AT_CE1
6765 AT_CE2 = cvar.AT_CE2
6766 AT_CE3 = cvar.AT_CE3
6768 AT_HE1 = cvar.AT_HE1
6769 AT_HE2 = cvar.AT_HE2
6770 AT_HE3 = cvar.AT_HE3
6771 AT_HE21 = cvar.AT_HE21
6772 AT_HE22 = cvar.AT_HE22
6773 AT_OE1 = cvar.AT_OE1
6774 AT_OE2 = cvar.AT_OE2
6776 AT_NE1 = cvar.AT_NE1
6777 AT_NE2 = cvar.AT_NE2
6779 AT_CZ2 = cvar.AT_CZ2
6780 AT_CZ3 = cvar.AT_CZ3
6783 AT_HZ1 = cvar.AT_HZ1
6784 AT_HZ2 = cvar.AT_HZ2
6785 AT_HZ3 = cvar.AT_HZ3
6786 AT_CH2 = cvar.AT_CH2
6787 AT_NH1 = cvar.AT_NH1
6788 AT_NH2 = cvar.AT_NH2
6791 AT_HH11 = cvar.AT_HH11
6792 AT_HH21 = cvar.AT_HH21
6793 AT_HH2 = cvar.AT_HH2
6794 AT_HH12 = cvar.AT_HH12
6795 AT_HH22 = cvar.AT_HH22
6796 AT_HH13 = cvar.AT_HH13
6797 AT_HH23 = cvar.AT_HH23
6798 AT_HH33 = cvar.AT_HH33
6800 AT_OP1 = cvar.AT_OP1
6801 AT_OP2 = cvar.AT_OP2
6802 AT_OP3 = cvar.AT_OP3
6803 AT_O5p = cvar.AT_O5p
6804 AT_C5p = cvar.AT_C5p
6805 AT_H5p = cvar.AT_H5p
6806 AT_H5pp = cvar.AT_H5pp
6807 AT_C4p = cvar.AT_C4p
6808 AT_H4p = cvar.AT_H4p
6809 AT_O4p = cvar.AT_O4p
6810 AT_C1p = cvar.AT_C1p
6811 AT_H1p = cvar.AT_H1p
6812 AT_C3p = cvar.AT_C3p
6813 AT_H3p = cvar.AT_H3p
6814 AT_O3p = cvar.AT_O3p
6815 AT_C2p = cvar.AT_C2p
6816 AT_H2p = cvar.AT_H2p
6817 AT_H2pp = cvar.AT_H2pp
6818 AT_O2p = cvar.AT_O2p
6819 AT_HO2p = cvar.AT_HO2p
6831 AT_H61 = cvar.AT_H61
6832 AT_H62 = cvar.AT_H62
6836 AT_H21 = cvar.AT_H21
6837 AT_H22 = cvar.AT_H22
6842 AT_H41 = cvar.AT_H41
6843 AT_H42 = cvar.AT_H42
6846 AT_H71 = cvar.AT_H71
6847 AT_H72 = cvar.AT_H72
6848 AT_H73 = cvar.AT_H73
6849 AT_O1A = cvar.AT_O1A
6850 AT_O2A = cvar.AT_O2A
6851 AT_O3A = cvar.AT_O3A
6852 AT_O1B = cvar.AT_O1B
6853 AT_O2B = cvar.AT_O2B
6854 AT_O3B = cvar.AT_O3B
6856 def Atom_decorate_particle(*args):
6857 """Atom_decorate_particle(Particle p) -> Atom"""
6858 return _IMP_atom.Atom_decorate_particle(*args)
6860 def Atom_particle_is_instance(*args):
6862 particle_is_instance(Particle p) -> bool
6863 Atom_particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
6865 return _IMP_atom.Atom_particle_is_instance(*args)
6867 def Atom_setup_particle(*args):
6869 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Atom other) -> Atom
6870 setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
6871 setup_particle(Model m, IMP::kernel::ParticleIndex pi, AtomType atom_type) -> Atom
6872 Atom_setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
6874 return _IMP_atom.Atom_setup_particle(*args)
6876 def Atom_get_is_setup(*args):
6878 get_is_setup(_ParticleAdaptor p) -> bool
6879 Atom_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
6881 return _IMP_atom.Atom_get_is_setup(*args)
6883 def Atom_get_atom_type_key():
6884 """Atom_get_atom_type_key() -> IntKey"""
6885 return _IMP_atom.Atom_get_atom_type_key()
6887 def Atom_get_element_key():
6888 """Atom_get_element_key() -> IntKey"""
6889 return _IMP_atom.Atom_get_element_key()
6891 def Atom_get_input_index_key():
6892 """Atom_get_input_index_key() -> IntKey"""
6893 return _IMP_atom.Atom_get_input_index_key()
6895 def Atom_get_occupancy_key():
6896 """Atom_get_occupancy_key() -> FloatKey"""
6897 return _IMP_atom.Atom_get_occupancy_key()
6899 def Atom_get_temperature_factor_key():
6900 """Atom_get_temperature_factor_key() -> FloatKey"""
6901 return _IMP_atom.Atom_get_temperature_factor_key()
6906 get_residue(Hierarchy mhd, unsigned int index) -> Hierarchy
6907 get_residue(Atom d, bool nothrow=False) -> Residue
6908 get_residue(Atom d) -> Residue
6910 return _IMP_atom.get_residue(*args)
6913 """get_atom(Residue rd, AtomType at) -> Atom"""
6914 return _IMP_atom.get_atom(*args)
6917 """add_atom_type(std::string name, IMP::atom::Element e) -> AtomType"""
6918 return _IMP_atom.add_atom_type(*args)
6920 def get_element_for_atom_type(*args):
6921 """get_element_for_atom_type(AtomType at) -> IMP::atom::Element"""
6922 return _IMP_atom.get_element_for_atom_type(*args)
6925 """get_atom_type_exists(std::string name) -> bool"""
6926 return _IMP_atom.get_atom_type_exists(*args)
6927 class Residue(Hierarchy):
6928 """Proxy of C++ IMP::atom::Residue class"""
6929 __swig_setmethods__ = {}
6930 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
6931 __setattr__ =
lambda self, name, value: _swig_setattr(self, Residue, name, value)
6932 __swig_getmethods__ = {}
6933 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
6934 __getattr__ =
lambda self, name: _swig_getattr(self, Residue, name)
6935 def __init__(self, *args):
6937 __init__(IMP::atom::Residue self) -> Residue
6938 __init__(IMP::atom::Residue self, Model m, ::IMP::kernel::ParticleIndex id) -> Residue
6939 __init__(IMP::atom::Residue self, _ParticleAdaptor d) -> Residue
6941 this = _IMP_atom.new_Residue(*args)
6942 try: self.this.append(this)
6943 except: self.this = this
6944 def decorate_particle(*args):
6945 """decorate_particle(Particle p) -> Residue"""
6946 return _IMP_atom.Residue_decorate_particle(*args)
6948 if _newclass:decorate_particle = staticmethod(decorate_particle)
6949 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
6950 def particle_is_instance(*args):
6952 particle_is_instance(Particle p) -> bool
6953 particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
6955 return _IMP_atom.Residue_particle_is_instance(*args)
6957 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
6958 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
6959 def show(self, *args):
6961 show(Residue self, _ostream out=std::cout)
6964 return _IMP_atom.Residue_show(self, *args)
6966 def setup_particle(*args):
6968 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
6969 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
6970 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t, int index) -> Residue
6971 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
6972 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t) -> Residue
6973 setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
6974 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Residue other) -> Residue
6975 setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
6977 return _IMP_atom.Residue_setup_particle(*args)
6979 if _newclass:setup_particle = staticmethod(setup_particle)
6980 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
6981 def get_is_setup(*args):
6983 get_is_setup(_ParticleAdaptor p) -> bool
6984 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
6986 return _IMP_atom.Residue_get_is_setup(*args)
6988 if _newclass:get_is_setup = staticmethod(get_is_setup)
6989 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
6990 def get_residue_type(self):
6991 """get_residue_type(Residue self) -> ResidueType"""
6992 return _IMP_atom.Residue_get_residue_type(self)
6994 def set_residue_type(self, *args):
6995 """set_residue_type(Residue self, ResidueType t)"""
6996 return _IMP_atom.Residue_set_residue_type(self, *args)
6998 def get_is_protein(self):
6999 """get_is_protein(Residue self) -> bool"""
7000 return _IMP_atom.Residue_get_is_protein(self)
7002 def get_is_dna(self):
7003 """get_is_dna(Residue self) -> bool"""
7004 return _IMP_atom.Residue_get_is_dna(self)
7006 def get_is_rna(self):
7007 """get_is_rna(Residue self) -> bool"""
7008 return _IMP_atom.Residue_get_is_rna(self)
7011 """get_index(Residue self) -> IMP::Int"""
7012 return _IMP_atom.Residue_get_index(self)
7014 def set_index(self, *args):
7015 """set_index(Residue self, IMP::Int t)"""
7016 return _IMP_atom.Residue_set_index(self, *args)
7018 def get_insertion_code(self):
7019 """get_insertion_code(Residue self) -> char"""
7020 return _IMP_atom.Residue_get_insertion_code(self)
7022 def set_insertion_code(self, *args):
7023 """set_insertion_code(Residue self, char insertion_code)"""
7024 return _IMP_atom.Residue_set_insertion_code(self, *args)
7026 def get_index_key():
7027 """get_index_key() -> IntKey"""
7028 return _IMP_atom.Residue_get_index_key()
7030 if _newclass:get_index_key = staticmethod(get_index_key)
7031 __swig_getmethods__[
"get_index_key"] =
lambda x: get_index_key
7032 def get_residue_type_key():
7033 """get_residue_type_key() -> IntKey"""
7034 return _IMP_atom.Residue_get_residue_type_key()
7036 if _newclass:get_residue_type_key = staticmethod(get_residue_type_key)
7037 __swig_getmethods__[
"get_residue_type_key"] =
lambda x: get_residue_type_key
7038 def get_insertion_code_key():
7039 """get_insertion_code_key() -> IntKey"""
7040 return _IMP_atom.Residue_get_insertion_code_key()
7042 if _newclass:get_insertion_code_key = staticmethod(get_insertion_code_key)
7043 __swig_getmethods__[
"get_insertion_code_key"] =
lambda x: get_insertion_code_key
7044 def add_attribute(self, *args):
7046 add_attribute(Residue self, FloatKey k, IMP::Float v, bool opt)
7047 add_attribute(Residue self, FloatKey a0, IMP::Float a1)
7048 add_attribute(Residue self, IntKey a0, IMP::Int a1)
7049 add_attribute(Residue self, StringKey a0, IMP::String a1)
7050 add_attribute(Residue self, ParticleIndexKey a0, Particle a1)
7051 add_attribute(Residue self, ObjectKey a0, IMP::Object * a1)
7053 return _IMP_atom.Residue_add_attribute(self, *args)
7055 def get_value(self, *args):
7057 get_value(Residue self, FloatKey a0) -> IMP::Float
7058 get_value(Residue self, IntKey a0) -> IMP::Int
7059 get_value(Residue self, StringKey a0) -> IMP::String
7060 get_value(Residue self, ParticleIndexKey a0) -> Particle
7061 get_value(Residue self, ObjectKey a0) -> IMP::Object *
7063 return _IMP_atom.Residue_get_value(self, *args)
7065 def set_value(self, *args):
7067 set_value(Residue self, FloatKey a0, IMP::Float a1)
7068 set_value(Residue self, IntKey a0, IMP::Int a1)
7069 set_value(Residue self, StringKey a0, IMP::String a1)
7070 set_value(Residue self, ParticleIndexKey a0, Particle a1)
7071 set_value(Residue self, ObjectKey a0, IMP::Object * a1)
7073 return _IMP_atom.Residue_set_value(self, *args)
7075 def remove_attribute(self, *args):
7077 remove_attribute(Residue self, FloatKey a0)
7078 remove_attribute(Residue self, IntKey a0)
7079 remove_attribute(Residue self, StringKey a0)
7080 remove_attribute(Residue self, ParticleIndexKey a0)
7081 remove_attribute(Residue self, ObjectKey a0)
7083 return _IMP_atom.Residue_remove_attribute(self, *args)
7085 def has_attribute(self, *args):
7087 has_attribute(Residue self, FloatKey a0) -> bool
7088 has_attribute(Residue self, IntKey a0) -> bool
7089 has_attribute(Residue self, StringKey a0) -> bool
7090 has_attribute(Residue self, ParticleIndexKey a0) -> bool
7091 has_attribute(Residue self, ObjectKey a0) -> bool
7093 return _IMP_atom.Residue_has_attribute(self, *args)
7095 def get_derivative(self, *args):
7096 """get_derivative(Residue self, FloatKey a0) -> double"""
7097 return _IMP_atom.Residue_get_derivative(self, *args)
7100 """get_name(Residue self) -> std::string"""
7101 return _IMP_atom.Residue_get_name(self)
7103 def clear_caches(self):
7104 """clear_caches(Residue self)"""
7105 return _IMP_atom.Residue_clear_caches(self)
7107 def set_name(self, *args):
7108 """set_name(Residue self, std::string a0)"""
7109 return _IMP_atom.Residue_set_name(self, *args)
7112 """set_check_level(Residue self, IMP::base::CheckLevel a0)"""
7113 return _IMP_atom.Residue_set_check_level(self, *args)
7115 def add_to_derivative(self, *args):
7116 """add_to_derivative(Residue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7117 return _IMP_atom.Residue_add_to_derivative(self, *args)
7119 def set_is_optimized(self, *args):
7120 """set_is_optimized(Residue self, FloatKey a0, bool a1)"""
7121 return _IMP_atom.Residue_set_is_optimized(self, *args)
7123 def get_is_optimized(self, *args):
7124 """get_is_optimized(Residue self, FloatKey a0) -> bool"""
7125 return _IMP_atom.Residue_get_is_optimized(self, *args)
7128 """get_check_level(Residue self) -> IMP::base::CheckLevel"""
7129 return _IMP_atom.Residue_get_check_level(self)
7131 def __eq__(self, *args):
7133 __eq__(Residue self, Residue o) -> bool
7134 __eq__(Residue self, Particle d) -> bool
7136 return _IMP_atom.Residue___eq__(self, *args)
7138 def __ne__(self, *args):
7140 __ne__(Residue self, Residue o) -> bool
7141 __ne__(Residue self, Particle d) -> bool
7143 return _IMP_atom.Residue___ne__(self, *args)
7145 def __le__(self, *args):
7147 __le__(Residue self, Residue o) -> bool
7148 __le__(Residue self, Particle d) -> bool
7150 return _IMP_atom.Residue___le__(self, *args)
7152 def __lt__(self, *args):
7154 __lt__(Residue self, Residue o) -> bool
7155 __lt__(Residue self, Particle d) -> bool
7157 return _IMP_atom.Residue___lt__(self, *args)
7159 def __ge__(self, *args):
7161 __ge__(Residue self, Residue o) -> bool
7162 __ge__(Residue self, Particle d) -> bool
7164 return _IMP_atom.Residue___ge__(self, *args)
7166 def __gt__(self, *args):
7168 __gt__(Residue self, Residue o) -> bool
7169 __gt__(Residue self, Particle d) -> bool
7171 return _IMP_atom.Residue___gt__(self, *args)
7174 """__str__(Residue self) -> std::string"""
7175 return _IMP_atom.Residue___str__(self)
7178 """__repr__(Residue self) -> std::string"""
7179 return _IMP_atom.Residue___repr__(self)
7181 __swig_destroy__ = _IMP_atom.delete_Residue
7182 __del__ =
lambda self :
None;
7183 Residue_swigregister = _IMP_atom.Residue_swigregister
7184 Residue_swigregister(Residue)
7221 def Residue_decorate_particle(*args):
7222 """Residue_decorate_particle(Particle p) -> Residue"""
7223 return _IMP_atom.Residue_decorate_particle(*args)
7225 def Residue_particle_is_instance(*args):
7227 particle_is_instance(Particle p) -> bool
7228 Residue_particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
7230 return _IMP_atom.Residue_particle_is_instance(*args)
7232 def Residue_setup_particle(*args):
7234 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
7235 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
7236 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t, int index) -> Residue
7237 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
7238 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t) -> Residue
7239 setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
7240 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Residue other) -> Residue
7241 Residue_setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
7243 return _IMP_atom.Residue_setup_particle(*args)
7245 def Residue_get_is_setup(*args):
7247 get_is_setup(_ParticleAdaptor p) -> bool
7248 Residue_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7250 return _IMP_atom.Residue_get_is_setup(*args)
7252 def Residue_get_index_key():
7253 """Residue_get_index_key() -> IntKey"""
7254 return _IMP_atom.Residue_get_index_key()
7256 def Residue_get_residue_type_key():
7257 """Residue_get_residue_type_key() -> IntKey"""
7258 return _IMP_atom.Residue_get_residue_type_key()
7260 def Residue_get_insertion_code_key():
7261 """Residue_get_insertion_code_key() -> IntKey"""
7262 return _IMP_atom.Residue_get_insertion_code_key()
7266 """get_next_residue(Residue rd) -> Hierarchy"""
7267 return _IMP_atom.get_next_residue(*args)
7270 """get_previous_residue(Residue rd) -> Hierarchy"""
7271 return _IMP_atom.get_previous_residue(*args)
7274 """get_one_letter_code(ResidueType c) -> char"""
7275 return _IMP_atom.get_one_letter_code(*args)
7278 """get_phi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
7279 return _IMP_atom.get_phi_dihedral_atoms(*args)
7282 """get_psi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
7283 return _IMP_atom.get_psi_dihedral_atoms(*args)
7284 class Molecule(Hierarchy):
7285 """Proxy of C++ IMP::atom::Molecule class"""
7286 __swig_setmethods__ = {}
7287 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
7288 __setattr__ =
lambda self, name, value: _swig_setattr(self, Molecule, name, value)
7289 __swig_getmethods__ = {}
7290 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
7291 __getattr__ =
lambda self, name: _swig_getattr(self, Molecule, name)
7292 def __init__(self, *args):
7294 __init__(IMP::atom::Molecule self) -> Molecule
7295 __init__(IMP::atom::Molecule self, Model m, ::IMP::kernel::ParticleIndex id) -> Molecule
7296 __init__(IMP::atom::Molecule self, _ParticleAdaptor d) -> Molecule
7298 this = _IMP_atom.new_Molecule(*args)
7299 try: self.this.append(this)
7300 except: self.this = this
7301 def decorate_particle(*args):
7302 """decorate_particle(Particle p) -> Molecule"""
7303 return _IMP_atom.Molecule_decorate_particle(*args)
7305 if _newclass:decorate_particle = staticmethod(decorate_particle)
7306 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
7307 def particle_is_instance(*args):
7309 particle_is_instance(Particle p) -> bool
7310 particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
7312 return _IMP_atom.Molecule_particle_is_instance(*args)
7314 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
7315 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
7316 def show(self, *args):
7318 show(Molecule self, _ostream out=std::cout)
7321 return _IMP_atom.Molecule_show(self, *args)
7323 def setup_particle(*args):
7325 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Molecule
7326 setup_particle(_ParticleAdaptor decorator) -> Molecule
7327 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Molecule other) -> Molecule
7328 setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
7330 return _IMP_atom.Molecule_setup_particle(*args)
7332 if _newclass:setup_particle = staticmethod(setup_particle)
7333 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
7334 def get_is_setup(*args):
7336 get_is_setup(_ParticleAdaptor p) -> bool
7337 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7339 return _IMP_atom.Molecule_get_is_setup(*args)
7341 if _newclass:get_is_setup = staticmethod(get_is_setup)
7342 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
7343 def add_attribute(self, *args):
7345 add_attribute(Molecule self, FloatKey k, IMP::Float v, bool opt)
7346 add_attribute(Molecule self, FloatKey a0, IMP::Float a1)
7347 add_attribute(Molecule self, IntKey a0, IMP::Int a1)
7348 add_attribute(Molecule self, StringKey a0, IMP::String a1)
7349 add_attribute(Molecule self, ParticleIndexKey a0, Particle a1)
7350 add_attribute(Molecule self, ObjectKey a0, IMP::Object * a1)
7352 return _IMP_atom.Molecule_add_attribute(self, *args)
7354 def get_value(self, *args):
7356 get_value(Molecule self, FloatKey a0) -> IMP::Float
7357 get_value(Molecule self, IntKey a0) -> IMP::Int
7358 get_value(Molecule self, StringKey a0) -> IMP::String
7359 get_value(Molecule self, ParticleIndexKey a0) -> Particle
7360 get_value(Molecule self, ObjectKey a0) -> IMP::Object *
7362 return _IMP_atom.Molecule_get_value(self, *args)
7364 def set_value(self, *args):
7366 set_value(Molecule self, FloatKey a0, IMP::Float a1)
7367 set_value(Molecule self, IntKey a0, IMP::Int a1)
7368 set_value(Molecule self, StringKey a0, IMP::String a1)
7369 set_value(Molecule self, ParticleIndexKey a0, Particle a1)
7370 set_value(Molecule self, ObjectKey a0, IMP::Object * a1)
7372 return _IMP_atom.Molecule_set_value(self, *args)
7374 def remove_attribute(self, *args):
7376 remove_attribute(Molecule self, FloatKey a0)
7377 remove_attribute(Molecule self, IntKey a0)
7378 remove_attribute(Molecule self, StringKey a0)
7379 remove_attribute(Molecule self, ParticleIndexKey a0)
7380 remove_attribute(Molecule self, ObjectKey a0)
7382 return _IMP_atom.Molecule_remove_attribute(self, *args)
7384 def has_attribute(self, *args):
7386 has_attribute(Molecule self, FloatKey a0) -> bool
7387 has_attribute(Molecule self, IntKey a0) -> bool
7388 has_attribute(Molecule self, StringKey a0) -> bool
7389 has_attribute(Molecule self, ParticleIndexKey a0) -> bool
7390 has_attribute(Molecule self, ObjectKey a0) -> bool
7392 return _IMP_atom.Molecule_has_attribute(self, *args)
7394 def get_derivative(self, *args):
7395 """get_derivative(Molecule self, FloatKey a0) -> double"""
7396 return _IMP_atom.Molecule_get_derivative(self, *args)
7399 """get_name(Molecule self) -> std::string"""
7400 return _IMP_atom.Molecule_get_name(self)
7402 def clear_caches(self):
7403 """clear_caches(Molecule self)"""
7404 return _IMP_atom.Molecule_clear_caches(self)
7406 def set_name(self, *args):
7407 """set_name(Molecule self, std::string a0)"""
7408 return _IMP_atom.Molecule_set_name(self, *args)
7411 """set_check_level(Molecule self, IMP::base::CheckLevel a0)"""
7412 return _IMP_atom.Molecule_set_check_level(self, *args)
7414 def add_to_derivative(self, *args):
7415 """add_to_derivative(Molecule self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7416 return _IMP_atom.Molecule_add_to_derivative(self, *args)
7418 def set_is_optimized(self, *args):
7419 """set_is_optimized(Molecule self, FloatKey a0, bool a1)"""
7420 return _IMP_atom.Molecule_set_is_optimized(self, *args)
7422 def get_is_optimized(self, *args):
7423 """get_is_optimized(Molecule self, FloatKey a0) -> bool"""
7424 return _IMP_atom.Molecule_get_is_optimized(self, *args)
7427 """get_check_level(Molecule self) -> IMP::base::CheckLevel"""
7428 return _IMP_atom.Molecule_get_check_level(self)
7430 def __eq__(self, *args):
7432 __eq__(Molecule self, Molecule o) -> bool
7433 __eq__(Molecule self, Particle d) -> bool
7435 return _IMP_atom.Molecule___eq__(self, *args)
7437 def __ne__(self, *args):
7439 __ne__(Molecule self, Molecule o) -> bool
7440 __ne__(Molecule self, Particle d) -> bool
7442 return _IMP_atom.Molecule___ne__(self, *args)
7444 def __le__(self, *args):
7446 __le__(Molecule self, Molecule o) -> bool
7447 __le__(Molecule self, Particle d) -> bool
7449 return _IMP_atom.Molecule___le__(self, *args)
7451 def __lt__(self, *args):
7453 __lt__(Molecule self, Molecule o) -> bool
7454 __lt__(Molecule self, Particle d) -> bool
7456 return _IMP_atom.Molecule___lt__(self, *args)
7458 def __ge__(self, *args):
7460 __ge__(Molecule self, Molecule o) -> bool
7461 __ge__(Molecule self, Particle d) -> bool
7463 return _IMP_atom.Molecule___ge__(self, *args)
7465 def __gt__(self, *args):
7467 __gt__(Molecule self, Molecule o) -> bool
7468 __gt__(Molecule self, Particle d) -> bool
7470 return _IMP_atom.Molecule___gt__(self, *args)
7473 """__str__(Molecule self) -> std::string"""
7474 return _IMP_atom.Molecule___str__(self)
7477 """__repr__(Molecule self) -> std::string"""
7478 return _IMP_atom.Molecule___repr__(self)
7480 __swig_destroy__ = _IMP_atom.delete_Molecule
7481 __del__ =
lambda self :
None;
7482 Molecule_swigregister = _IMP_atom.Molecule_swigregister
7483 Molecule_swigregister(Molecule)
7485 def Molecule_decorate_particle(*args):
7486 """Molecule_decorate_particle(Particle p) -> Molecule"""
7487 return _IMP_atom.Molecule_decorate_particle(*args)
7489 def Molecule_particle_is_instance(*args):
7491 particle_is_instance(Particle p) -> bool
7492 Molecule_particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
7494 return _IMP_atom.Molecule_particle_is_instance(*args)
7496 def Molecule_setup_particle(*args):
7498 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Molecule
7499 setup_particle(_ParticleAdaptor decorator) -> Molecule
7500 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Molecule other) -> Molecule
7501 Molecule_setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
7503 return _IMP_atom.Molecule_setup_particle(*args)
7505 def Molecule_get_is_setup(*args):
7507 get_is_setup(_ParticleAdaptor p) -> bool
7508 Molecule_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7510 return _IMP_atom.Molecule_get_is_setup(*args)
7512 class Copy(Molecule):
7513 """Proxy of C++ IMP::atom::Copy class"""
7514 __swig_setmethods__ = {}
7515 for _s
in [Molecule]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
7516 __setattr__ =
lambda self, name, value: _swig_setattr(self, Copy, name, value)
7517 __swig_getmethods__ = {}
7518 for _s
in [Molecule]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
7519 __getattr__ =
lambda self, name: _swig_getattr(self, Copy, name)
7520 def get_copy_index_key():
7521 """get_copy_index_key() -> IntKey"""
7522 return _IMP_atom.Copy_get_copy_index_key()
7524 if _newclass:get_copy_index_key = staticmethod(get_copy_index_key)
7525 __swig_getmethods__[
"get_copy_index_key"] =
lambda x: get_copy_index_key
7526 def __init__(self, *args):
7528 __init__(IMP::atom::Copy self) -> Copy
7529 __init__(IMP::atom::Copy self, Model m, ::IMP::kernel::ParticleIndex id) -> Copy
7530 __init__(IMP::atom::Copy self, _ParticleAdaptor d) -> Copy
7532 this = _IMP_atom.new_Copy(*args)
7533 try: self.this.append(this)
7534 except: self.this = this
7535 def decorate_particle(*args):
7536 """decorate_particle(Particle p) -> Copy"""
7537 return _IMP_atom.Copy_decorate_particle(*args)
7539 if _newclass:decorate_particle = staticmethod(decorate_particle)
7540 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
7541 def particle_is_instance(*args):
7543 particle_is_instance(Particle p) -> bool
7544 particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
7546 return _IMP_atom.Copy_particle_is_instance(*args)
7548 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
7549 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
7550 def show(self, *args):
7552 show(Copy self, _ostream out=std::cout)
7555 return _IMP_atom.Copy_show(self, *args)
7557 def setup_particle(*args):
7559 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Int number) -> Copy
7560 setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
7562 return _IMP_atom.Copy_setup_particle(*args)
7564 if _newclass:setup_particle = staticmethod(setup_particle)
7565 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
7566 def get_is_setup(*args):
7568 get_is_setup(_ParticleAdaptor p) -> bool
7569 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7571 return _IMP_atom.Copy_get_is_setup(*args)
7573 if _newclass:get_is_setup = staticmethod(get_is_setup)
7574 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
7575 def get_copy_index(self):
7576 """get_copy_index(Copy self) -> int"""
7577 return _IMP_atom.Copy_get_copy_index(self)
7579 def add_attribute(self, *args):
7581 add_attribute(Copy self, FloatKey k, IMP::Float v, bool opt)
7582 add_attribute(Copy self, FloatKey a0, IMP::Float a1)
7583 add_attribute(Copy self, IntKey a0, IMP::Int a1)
7584 add_attribute(Copy self, StringKey a0, IMP::String a1)
7585 add_attribute(Copy self, ParticleIndexKey a0, Particle a1)
7586 add_attribute(Copy self, ObjectKey a0, IMP::Object * a1)
7588 return _IMP_atom.Copy_add_attribute(self, *args)
7590 def get_value(self, *args):
7592 get_value(Copy self, FloatKey a0) -> IMP::Float
7593 get_value(Copy self, IntKey a0) -> IMP::Int
7594 get_value(Copy self, StringKey a0) -> IMP::String
7595 get_value(Copy self, ParticleIndexKey a0) -> Particle
7596 get_value(Copy self, ObjectKey a0) -> IMP::Object *
7598 return _IMP_atom.Copy_get_value(self, *args)
7600 def set_value(self, *args):
7602 set_value(Copy self, FloatKey a0, IMP::Float a1)
7603 set_value(Copy self, IntKey a0, IMP::Int a1)
7604 set_value(Copy self, StringKey a0, IMP::String a1)
7605 set_value(Copy self, ParticleIndexKey a0, Particle a1)
7606 set_value(Copy self, ObjectKey a0, IMP::Object * a1)
7608 return _IMP_atom.Copy_set_value(self, *args)
7610 def remove_attribute(self, *args):
7612 remove_attribute(Copy self, FloatKey a0)
7613 remove_attribute(Copy self, IntKey a0)
7614 remove_attribute(Copy self, StringKey a0)
7615 remove_attribute(Copy self, ParticleIndexKey a0)
7616 remove_attribute(Copy self, ObjectKey a0)
7618 return _IMP_atom.Copy_remove_attribute(self, *args)
7620 def has_attribute(self, *args):
7622 has_attribute(Copy self, FloatKey a0) -> bool
7623 has_attribute(Copy self, IntKey a0) -> bool
7624 has_attribute(Copy self, StringKey a0) -> bool
7625 has_attribute(Copy self, ParticleIndexKey a0) -> bool
7626 has_attribute(Copy self, ObjectKey a0) -> bool
7628 return _IMP_atom.Copy_has_attribute(self, *args)
7630 def get_derivative(self, *args):
7631 """get_derivative(Copy self, FloatKey a0) -> double"""
7632 return _IMP_atom.Copy_get_derivative(self, *args)
7635 """get_name(Copy self) -> std::string"""
7636 return _IMP_atom.Copy_get_name(self)
7638 def clear_caches(self):
7639 """clear_caches(Copy self)"""
7640 return _IMP_atom.Copy_clear_caches(self)
7642 def set_name(self, *args):
7643 """set_name(Copy self, std::string a0)"""
7644 return _IMP_atom.Copy_set_name(self, *args)
7647 """set_check_level(Copy self, IMP::base::CheckLevel a0)"""
7648 return _IMP_atom.Copy_set_check_level(self, *args)
7650 def add_to_derivative(self, *args):
7651 """add_to_derivative(Copy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7652 return _IMP_atom.Copy_add_to_derivative(self, *args)
7654 def set_is_optimized(self, *args):
7655 """set_is_optimized(Copy self, FloatKey a0, bool a1)"""
7656 return _IMP_atom.Copy_set_is_optimized(self, *args)
7658 def get_is_optimized(self, *args):
7659 """get_is_optimized(Copy self, FloatKey a0) -> bool"""
7660 return _IMP_atom.Copy_get_is_optimized(self, *args)
7663 """get_check_level(Copy self) -> IMP::base::CheckLevel"""
7664 return _IMP_atom.Copy_get_check_level(self)
7666 def __eq__(self, *args):
7668 __eq__(Copy self, Copy o) -> bool
7669 __eq__(Copy self, Particle d) -> bool
7671 return _IMP_atom.Copy___eq__(self, *args)
7673 def __ne__(self, *args):
7675 __ne__(Copy self, Copy o) -> bool
7676 __ne__(Copy self, Particle d) -> bool
7678 return _IMP_atom.Copy___ne__(self, *args)
7680 def __le__(self, *args):
7682 __le__(Copy self, Copy o) -> bool
7683 __le__(Copy self, Particle d) -> bool
7685 return _IMP_atom.Copy___le__(self, *args)
7687 def __lt__(self, *args):
7689 __lt__(Copy self, Copy o) -> bool
7690 __lt__(Copy self, Particle d) -> bool
7692 return _IMP_atom.Copy___lt__(self, *args)
7694 def __ge__(self, *args):
7696 __ge__(Copy self, Copy o) -> bool
7697 __ge__(Copy self, Particle d) -> bool
7699 return _IMP_atom.Copy___ge__(self, *args)
7701 def __gt__(self, *args):
7703 __gt__(Copy self, Copy o) -> bool
7704 __gt__(Copy self, Particle d) -> bool
7706 return _IMP_atom.Copy___gt__(self, *args)
7709 """__str__(Copy self) -> std::string"""
7710 return _IMP_atom.Copy___str__(self)
7713 """__repr__(Copy self) -> std::string"""
7714 return _IMP_atom.Copy___repr__(self)
7716 __swig_destroy__ = _IMP_atom.delete_Copy
7717 __del__ =
lambda self :
None;
7718 Copy_swigregister = _IMP_atom.Copy_swigregister
7719 Copy_swigregister(Copy)
7721 def Copy_get_copy_index_key():
7722 """Copy_get_copy_index_key() -> IntKey"""
7723 return _IMP_atom.Copy_get_copy_index_key()
7725 def Copy_decorate_particle(*args):
7726 """Copy_decorate_particle(Particle p) -> Copy"""
7727 return _IMP_atom.Copy_decorate_particle(*args)
7729 def Copy_particle_is_instance(*args):
7731 particle_is_instance(Particle p) -> bool
7732 Copy_particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
7734 return _IMP_atom.Copy_particle_is_instance(*args)
7736 def Copy_setup_particle(*args):
7738 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Int number) -> Copy
7739 Copy_setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
7741 return _IMP_atom.Copy_setup_particle(*args)
7743 def Copy_get_is_setup(*args):
7745 get_is_setup(_ParticleAdaptor p) -> bool
7746 Copy_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7748 return _IMP_atom.Copy_get_is_setup(*args)
7751 def __lshift__(*args):
7753 __lshift__(_ostream out, Bonded n) -> _ostream
7754 __lshift__(_ostream out, Bond n) -> _ostream
7755 __lshift__(_ostream out, Hierarchy n) -> _ostream
7756 __lshift__(_ostream out, Angle n) -> _ostream
7757 __lshift__(_ostream out, Dihedral n) -> _ostream
7758 __lshift__(_ostream out, Diffusion n) -> _ostream
7759 __lshift__(_ostream out, RigidBodyDiffusion n) -> _ostream
7760 __lshift__(_ostream out, Chain n) -> _ostream
7761 __lshift__(_ostream out, Charged n) -> _ostream
7762 __lshift__(_ostream out, Domain n) -> _ostream
7763 __lshift__(_ostream out, LennardJones n) -> _ostream
7764 __lshift__(_ostream out, Fragment n) -> _ostream
7765 __lshift__(_ostream out, SecondaryStructureResidue n) -> _ostream
7766 __lshift__(_ostream out, Atom n) -> _ostream
7767 __lshift__(_ostream out, Residue n) -> _ostream
7768 __lshift__(_ostream out, Molecule n) -> _ostream
7769 __lshift__(_ostream out, Copy n) -> _ostream
7771 return _IMP_atom.__lshift__(*args)
7772 class Selection(IMP.kernel._ParticleIndexesAdaptor):
7773 """Proxy of C++ IMP::atom::Selection class"""
7774 __swig_setmethods__ = {}
7775 for _s
in [IMP.kernel._ParticleIndexesAdaptor]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
7776 __setattr__ =
lambda self, name, value: _swig_setattr(self, Selection, name, value)
7777 __swig_getmethods__ = {}
7778 for _s
in [IMP.kernel._ParticleIndexesAdaptor]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
7779 __getattr__ =
lambda self, name: _swig_getattr(self, Selection, name)
7780 NONE = _IMP_atom.Selection_NONE
7781 C = _IMP_atom.Selection_C
7782 N = _IMP_atom.Selection_N
7783 def __init__(self, *args):
7785 __init__(IMP::atom::Selection self) -> Selection
7786 __init__(IMP::atom::Selection self, Hierarchy h) -> Selection
7787 __init__(IMP::atom::Selection self, Particle h) -> Selection
7788 __init__(IMP::atom::Selection self, Model m, IMP::kernel::ParticleIndexes const & pis) -> Selection
7789 __init__(IMP::atom::Selection self, IMP::kernel::ParticlesTemp const & h) -> Selection
7791 this = _IMP_atom.new_Selection(*args)
7792 try: self.this.append(this)
7793 except: self.this = this
7794 def get_hierarchies(self):
7795 """get_hierarchies(Selection self) -> IMP::atom::Hierarchies"""
7796 return _IMP_atom.Selection_get_hierarchies(self)
7798 def set_molecules(self, *args):
7799 """set_molecules(Selection self, IMP::Strings mols)"""
7800 return _IMP_atom.Selection_set_molecules(self, *args)
7802 def set_target_radius(self, *args):
7803 """set_target_radius(Selection self, double r)"""
7804 return _IMP_atom.Selection_set_target_radius(self, *args)
7806 def set_terminus(self, *args):
7807 """set_terminus(Selection self, IMP::atom::Selection::Terminus t)"""
7808 return _IMP_atom.Selection_set_terminus(self, *args)
7810 def set_chains(self, *args):
7811 """set_chains(Selection self, std::string chains)"""
7812 return _IMP_atom.Selection_set_chains(self, *args)
7814 def set_residue_indexes(self, *args):
7815 """set_residue_indexes(Selection self, IMP::Ints indexes)"""
7816 return _IMP_atom.Selection_set_residue_indexes(self, *args)
7818 def set_atom_types(self, *args):
7819 """set_atom_types(Selection self, IMP::atom::AtomTypes types)"""
7820 return _IMP_atom.Selection_set_atom_types(self, *args)
7822 def set_residue_types(self, *args):
7823 """set_residue_types(Selection self, IMP::atom::ResidueTypes types)"""
7824 return _IMP_atom.Selection_set_residue_types(self, *args)
7826 def set_domains(self, *args):
7827 """set_domains(Selection self, IMP::Strings names)"""
7828 return _IMP_atom.Selection_set_domains(self, *args)
7830 def set_molecule(self, *args):
7831 """set_molecule(Selection self, std::string mol)"""
7832 return _IMP_atom.Selection_set_molecule(self, *args)
7834 def set_chain(self, *args):
7835 """set_chain(Selection self, char c)"""
7836 return _IMP_atom.Selection_set_chain(self, *args)
7838 def set_residue_index(self, *args):
7839 """set_residue_index(Selection self, int i)"""
7840 return _IMP_atom.Selection_set_residue_index(self, *args)
7842 def set_atom_type(self, *args):
7843 """set_atom_type(Selection self, AtomType types)"""
7844 return _IMP_atom.Selection_set_atom_type(self, *args)
7846 def set_residue_type(self, *args):
7847 """set_residue_type(Selection self, ResidueType type)"""
7848 return _IMP_atom.Selection_set_residue_type(self, *args)
7850 def set_domain(self, *args):
7851 """set_domain(Selection self, std::string name)"""
7852 return _IMP_atom.Selection_set_domain(self, *args)
7854 def set_copy_index(self, *args):
7855 """set_copy_index(Selection self, unsigned int copy)"""
7856 return _IMP_atom.Selection_set_copy_index(self, *args)
7858 def set_copy_indexes(self, *args):
7859 """set_copy_indexes(Selection self, IMP::Ints copies)"""
7860 return _IMP_atom.Selection_set_copy_indexes(self, *args)
7862 def set_particle_type(self, *args):
7863 """set_particle_type(Selection self, ParticleType t)"""
7864 return _IMP_atom.Selection_set_particle_type(self, *args)
7866 def set_particle_types(self, *args):
7867 """set_particle_types(Selection self, IMP::core::ParticleTypes t)"""
7868 return _IMP_atom.Selection_set_particle_types(self, *args)
7870 def set_hierarchy_types(self, *args):
7871 """set_hierarchy_types(Selection self, IMP::Ints types)"""
7872 return _IMP_atom.Selection_set_hierarchy_types(self, *args)
7874 def get_selected_particles(self):
7875 """get_selected_particles(Selection self) -> IMP::kernel::ParticlesTemp"""
7876 return _IMP_atom.Selection_get_selected_particles(self)
7878 def get_selected_particle_indexes(self):
7879 """get_selected_particle_indexes(Selection self) -> IMP::kernel::ParticleIndexes"""
7880 return _IMP_atom.Selection_get_selected_particle_indexes(self)
7882 def show(self, *args):
7884 show(Selection self, _ostream out=std::cout)
7885 show(Selection self)
7887 return _IMP_atom.Selection_show(self, *args)
7890 """__str__(Selection self) -> std::string"""
7891 return _IMP_atom.Selection___str__(self)
7894 """__repr__(Selection self) -> std::string"""
7895 return _IMP_atom.Selection___repr__(self)
7897 def __init__(self, hierarchy=None,
7898 hierarchies=
None, **params):
7899 if hierarchy
and hierarchies:
7900 raise RuntimeError(
"You can't pass both hierarchy and hierarchies to Selection")
7902 this = _IMP_atom.new_Selection(hierarchy)
7903 try: self.this.append(this)
7904 except: self.this = this
7906 this = _IMP_atom.new_Selection(hierarchies)
7907 try: self.this.append(this)
7908 except: self.this = this
7909 if "residue_indexes" in params.keys():
7911 for i
in params[
"residue_indexes"]:
7912 if type(i) == tuple:
7913 print "WARNING, Passing a tuple to residue_indexes in Selection is deprecated as of IMP 2.1, please use range() instead."
7914 out += range(i[0], i[1])
7917 params[
"residue_indexes"] = out
7918 for k
in params.keys():
7919 eval(
"self.set_%s(params[k])"%k)
7921 __swig_destroy__ = _IMP_atom.delete_Selection
7922 __del__ =
lambda self :
None;
7923 Selection_swigregister = _IMP_atom.Selection_swigregister
7924 Selection_swigregister(Selection)
7929 create_distance_restraint(Selection n0, Selection n1, double x0, double k, std::string name="Distance%1%") -> Restraint
7930 create_distance_restraint(Selection n0, Selection n1, double x0, double k) -> Restraint
7932 return _IMP_atom.create_distance_restraint(*args)
7936 create_connectivity_restraint(IMP::atom::Selections const & s, double k, std::string name="Connectivity%1%") -> Restraint
7937 create_connectivity_restraint(IMP::atom::Selections const & s, double k) -> Restraint
7938 create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k, std::string name="Connectivity%1%") -> Restraint
7939 create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k) -> Restraint
7941 return _IMP_atom.create_connectivity_restraint(*args)
7945 create_internal_connectivity_restraint(Selection s, double k, std::string name="Connectivity%1%") -> Restraint
7946 create_internal_connectivity_restraint(Selection s, double k) -> Restraint
7947 create_internal_connectivity_restraint(Selection s, double x0, double k, std::string name="Connectivity%1%") -> Restraint
7948 create_internal_connectivity_restraint(Selection s, double x0, double k) -> Restraint
7950 return _IMP_atom.create_internal_connectivity_restraint(*args)
7954 create_cover(Selection s, std::string name=std::string()) -> XYZR
7955 create_cover(Selection s) -> XYZR
7957 return _IMP_atom.create_cover(*args)
7960 """get_mass(Selection s) -> double"""
7961 return _IMP_atom.get_mass(*args)
7964 """get_volume(Selection s) -> double"""
7965 return _IMP_atom.get_volume(*args)
7968 """get_surface_area(Selection s) -> double"""
7969 return _IMP_atom.get_surface_area(*args)
7973 get_leaves(Hierarchy h) -> IMP::atom::Hierarchies
7974 get_leaves(IMP::atom::Hierarchies const & h) -> IMP::atom::Hierarchies
7975 get_leaves(Selection h) -> IMP::atom::Hierarchies
7977 return _IMP_atom.get_leaves(*args)
7979 """Proxy of C++ IMP::atom::SelectionGeometry class"""
7980 __swig_setmethods__ = {}
7981 for _s
in [
IMP.display.Geometry]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
7982 __setattr__ =
lambda self, name, value: _swig_setattr(self, SelectionGeometry, name, value)
7983 __swig_getmethods__ = {}
7984 for _s
in [
IMP.display.Geometry]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
7985 __getattr__ =
lambda self, name: _swig_getattr(self, SelectionGeometry, name)
7986 def __init__(self, *args):
7988 __init__(IMP::atom::SelectionGeometry self, Selection d, std::string name="Selection") -> SelectionGeometry
7989 __init__(IMP::atom::SelectionGeometry self, Selection d) -> SelectionGeometry
7991 this = _IMP_atom.new_SelectionGeometry(*args)
7992 try: self.this.append(this)
7993 except: self.this = this
7994 def get_version_info(self):
7995 """get_version_info(SelectionGeometry self) -> VersionInfo"""
7996 return _IMP_atom.SelectionGeometry_get_version_info(self)
7998 __swig_destroy__ = _IMP_atom.delete_SelectionGeometry
7999 __del__ =
lambda self :
None;
8001 """__str__(SelectionGeometry self) -> std::string"""
8002 return _IMP_atom.SelectionGeometry___str__(self)
8005 """__repr__(SelectionGeometry self) -> std::string"""
8006 return _IMP_atom.SelectionGeometry___repr__(self)
8009 return _object_cast_to_SelectionGeometry(o)
8010 get_from = staticmethod(get_from)
8012 SelectionGeometry_swigregister = _IMP_atom.SelectionGeometry_swigregister
8013 SelectionGeometry_swigregister(SelectionGeometry)
8018 get_rmsd(Selection s0, Selection s1, Transformation3D tr_for_second=IMP::algebra::get_identity_transformation_3d()) -> double
8019 get_rmsd(Selection s0, Selection s1) -> double
8021 return _IMP_atom.get_rmsd(*args)
8024 """get_placement_score(IMP::core::XYZs const & source, IMP::core::XYZs const & target) -> IMP::FloatPair"""
8025 return _IMP_atom.get_placement_score(*args)
8029 get_component_placement_score(IMP::core::XYZs const & ref1, IMP::core::XYZs const & ref2, IMP::core::XYZs const & mdl1,
8030 IMP::core::XYZs const & mdl2) -> IMP::FloatPair
8032 return _IMP_atom.get_component_placement_score(*args)
8036 get_pairwise_rmsd_score(IMP::core::XYZs const & ref1, IMP::core::XYZs const & ref2, IMP::core::XYZs const & mdl1,
8037 IMP::core::XYZs const & mdl2) -> double
8039 return _IMP_atom.get_pairwise_rmsd_score(*args)
8043 get_radius_of_gyration(Selection s) -> double
8044 get_radius_of_gyration(IMP::kernel::ParticlesTemp const & ps) -> double
8046 return _IMP_atom.get_radius_of_gyration(*args)
8048 """Proxy of C++ IMP::atom::ForceFieldParameters class"""
8049 __swig_setmethods__ = {}
8050 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8051 __setattr__ =
lambda self, name, value: _swig_setattr(self, ForceFieldParameters, name, value)
8052 __swig_getmethods__ = {}
8053 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8054 __getattr__ =
lambda self, name: _swig_getattr(self, ForceFieldParameters, name)
8056 """__init__(IMP::atom::ForceFieldParameters self) -> ForceFieldParameters"""
8057 this = _IMP_atom.new_ForceFieldParameters()
8058 try: self.this.append(this)
8059 except: self.this = this
8060 def get_radius(self, *args):
8061 """get_radius(ForceFieldParameters self, Atom atom) -> IMP::Float"""
8062 return _IMP_atom.ForceFieldParameters_get_radius(self, *args)
8064 def get_epsilon(self, *args):
8065 """get_epsilon(ForceFieldParameters self, Atom atom) -> IMP::Float"""
8066 return _IMP_atom.ForceFieldParameters_get_epsilon(self, *args)
8070 add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0, FloatKey radius_key=FloatKey("radius"))
8071 add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0)
8072 add_radii(ForceFieldParameters self, Hierarchy mhd)
8074 return _IMP_atom.ForceFieldParameters_add_radii(self, *args)
8076 def add_well_depths(self, *args):
8077 """add_well_depths(ForceFieldParameters self, Hierarchy mhd)"""
8078 return _IMP_atom.ForceFieldParameters_add_well_depths(self, *args)
8081 """add_bonds(ForceFieldParameters self, Hierarchy mhd)"""
8082 return _IMP_atom.ForceFieldParameters_add_bonds(self, *args)
8084 __swig_destroy__ = _IMP_atom.delete_ForceFieldParameters
8085 __del__ =
lambda self :
None;
8087 """__str__(ForceFieldParameters self) -> std::string"""
8088 return _IMP_atom.ForceFieldParameters___str__(self)
8091 """__repr__(ForceFieldParameters self) -> std::string"""
8092 return _IMP_atom.ForceFieldParameters___repr__(self)
8095 return _object_cast_to_ForceFieldParameters(o)
8096 get_from = staticmethod(get_from)
8098 ForceFieldParameters_swigregister = _IMP_atom.ForceFieldParameters_swigregister
8099 ForceFieldParameters_swigregister(ForceFieldParameters)
8101 class CHARMMAtomTopology(_object):
8102 """Proxy of C++ IMP::atom::CHARMMAtomTopology class"""
8103 __swig_setmethods__ = {}
8104 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMAtomTopology, name, value)
8105 __swig_getmethods__ = {}
8106 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMAtomTopology, name)
8107 def __init__(self, *args):
8109 __init__(IMP::atom::CHARMMAtomTopology self, std::string name) -> CHARMMAtomTopology
8110 __init__(IMP::atom::CHARMMAtomTopology self, std::string name, CHARMMAtomTopology other) -> CHARMMAtomTopology
8112 this = _IMP_atom.new_CHARMMAtomTopology(*args)
8113 try: self.this.append(this)
8114 except: self.this = this
8116 """get_name(CHARMMAtomTopology self) -> std::string"""
8117 return _IMP_atom.CHARMMAtomTopology_get_name(self)
8119 def get_charmm_type(self):
8120 """get_charmm_type(CHARMMAtomTopology self) -> std::string"""
8121 return _IMP_atom.CHARMMAtomTopology_get_charmm_type(self)
8123 def get_charge(self):
8124 """get_charge(CHARMMAtomTopology self) -> double"""
8125 return _IMP_atom.CHARMMAtomTopology_get_charge(self)
8127 def set_charmm_type(self, *args):
8128 """set_charmm_type(CHARMMAtomTopology self, std::string charmm_type)"""
8129 return _IMP_atom.CHARMMAtomTopology_set_charmm_type(self, *args)
8131 def set_charge(self, *args):
8132 """set_charge(CHARMMAtomTopology self, double charge)"""
8133 return _IMP_atom.CHARMMAtomTopology_set_charge(self, *args)
8135 def show(self, *args):
8137 show(CHARMMAtomTopology self, _ostream out=std::cout)
8138 show(CHARMMAtomTopology self)
8140 return _IMP_atom.CHARMMAtomTopology_show(self, *args)
8143 """__str__(CHARMMAtomTopology self) -> std::string"""
8144 return _IMP_atom.CHARMMAtomTopology___str__(self)
8147 """__repr__(CHARMMAtomTopology self) -> std::string"""
8148 return _IMP_atom.CHARMMAtomTopology___repr__(self)
8150 __swig_destroy__ = _IMP_atom.delete_CHARMMAtomTopology
8151 __del__ =
lambda self :
None;
8152 CHARMMAtomTopology_swigregister = _IMP_atom.CHARMMAtomTopology_swigregister
8153 CHARMMAtomTopology_swigregister(CHARMMAtomTopology)
8155 class CHARMMBondEndpoint(_object):
8156 """Proxy of C++ IMP::atom::CHARMMBondEndpoint class"""
8157 __swig_setmethods__ = {}
8158 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMBondEndpoint, name, value)
8159 __swig_getmethods__ = {}
8160 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMBondEndpoint, name)
8161 def __init__(self, *args):
8163 __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name, CHARMMResidueTopology residue=nullptr) -> CHARMMBondEndpoint
8164 __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name) -> CHARMMBondEndpoint
8166 this = _IMP_atom.new_CHARMMBondEndpoint(*args)
8167 try: self.this.append(this)
8168 except: self.this = this
8169 def get_atom_name(self):
8170 """get_atom_name(CHARMMBondEndpoint self) -> std::string"""
8171 return _IMP_atom.CHARMMBondEndpoint_get_atom_name(self)
8175 get_atom(CHARMMBondEndpoint self, CHARMMResidueTopology current_residue, CHARMMResidueTopology previous_residue, CHARMMResidueTopology next_residue,
8176 std::map< IMP::atom::CHARMMResidueTopology const *,IMP::atom::Hierarchy > const & resmap) -> Atom
8178 return _IMP_atom.CHARMMBondEndpoint_get_atom(self, *args)
8180 def show(self, *args):
8182 show(CHARMMBondEndpoint self, _ostream out=std::cout)
8183 show(CHARMMBondEndpoint self)
8185 return _IMP_atom.CHARMMBondEndpoint_show(self, *args)
8188 """__str__(CHARMMBondEndpoint self) -> std::string"""
8189 return _IMP_atom.CHARMMBondEndpoint___str__(self)
8192 """__repr__(CHARMMBondEndpoint self) -> std::string"""
8193 return _IMP_atom.CHARMMBondEndpoint___repr__(self)
8195 __swig_destroy__ = _IMP_atom.delete_CHARMMBondEndpoint
8196 __del__ =
lambda self :
None;
8197 CHARMMBondEndpoint_swigregister = _IMP_atom.CHARMMBondEndpoint_swigregister
8198 CHARMMBondEndpoint_swigregister(CHARMMBondEndpoint)
8200 class CHARMMDihedral(_object):
8201 """Proxy of C++ IMP::atom::CHARMMConnection<(4)> class"""
8202 __swig_setmethods__ = {}
8203 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMDihedral, name, value)
8204 __swig_getmethods__ = {}
8205 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMDihedral, name)
8206 __repr__ = _swig_repr
8207 def __init__(self, *args):
8208 """__init__(IMP::atom::CHARMMConnection<(4)> self, IMP::Strings const & atoms) -> CHARMMDihedral"""
8209 this = _IMP_atom.new_CHARMMDihedral(*args)
8210 try: self.this.append(this)
8211 except: self.this = this
8212 def get_endpoint(self, *args):
8213 """get_endpoint(CHARMMDihedral self, unsigned int i) -> CHARMMBondEndpoint"""
8214 return _IMP_atom.CHARMMDihedral_get_endpoint(self, *args)
8216 def get_contains_atom(self, *args):
8217 """get_contains_atom(CHARMMDihedral self, std::string name) -> bool"""
8218 return _IMP_atom.CHARMMDihedral_get_contains_atom(self, *args)
8220 def show(self, *args):
8222 show(CHARMMDihedral self, _ostream out=std::cout)
8223 show(CHARMMDihedral self)
8225 return _IMP_atom.CHARMMDihedral_show(self, *args)
8227 __swig_destroy__ = _IMP_atom.delete_CHARMMDihedral
8228 __del__ =
lambda self :
None;
8229 CHARMMDihedral_swigregister = _IMP_atom.CHARMMDihedral_swigregister
8230 CHARMMDihedral_swigregister(CHARMMDihedral)
8232 class CHARMMInternalCoordinate(CHARMMDihedral):
8233 """Proxy of C++ IMP::atom::CHARMMInternalCoordinate class"""
8234 __swig_setmethods__ = {}
8235 for _s
in [CHARMMDihedral]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8236 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMInternalCoordinate, name, value)
8237 __swig_getmethods__ = {}
8238 for _s
in [CHARMMDihedral]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8239 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMInternalCoordinate, name)
8240 def __init__(self, *args):
8242 __init__(IMP::atom::CHARMMInternalCoordinate self, IMP::Strings const & atoms, float first_distance, float first_angle, float dihedral,
8243 float second_angle, float second_distance, bool improper) -> CHARMMInternalCoordinate
8244 __init__(IMP::atom::CHARMMInternalCoordinate self, IMP::base::Vector< IMP::atom::CHARMMBondEndpoint > const endpoints, float first_distance,
8245 float first_angle, float dihedral, float second_angle, float second_distance,
8246 bool improper) -> CHARMMInternalCoordinate
8248 this = _IMP_atom.new_CHARMMInternalCoordinate(*args)
8249 try: self.this.append(this)
8250 except: self.this = this
8251 def get_first_distance(self):
8252 """get_first_distance(CHARMMInternalCoordinate self) -> float"""
8253 return _IMP_atom.CHARMMInternalCoordinate_get_first_distance(self)
8255 def get_second_distance(self):
8256 """get_second_distance(CHARMMInternalCoordinate self) -> float"""
8257 return _IMP_atom.CHARMMInternalCoordinate_get_second_distance(self)
8259 def get_first_angle(self):
8260 """get_first_angle(CHARMMInternalCoordinate self) -> float"""
8261 return _IMP_atom.CHARMMInternalCoordinate_get_first_angle(self)
8263 def get_second_angle(self):
8264 """get_second_angle(CHARMMInternalCoordinate self) -> float"""
8265 return _IMP_atom.CHARMMInternalCoordinate_get_second_angle(self)
8268 """get_dihedral(CHARMMInternalCoordinate self) -> float"""
8269 return _IMP_atom.CHARMMInternalCoordinate_get_dihedral(self)
8271 def get_improper(self):
8272 """get_improper(CHARMMInternalCoordinate self) -> bool"""
8273 return _IMP_atom.CHARMMInternalCoordinate_get_improper(self)
8275 def show(self, *args):
8277 show(CHARMMInternalCoordinate self, _ostream out=std::cout)
8278 show(CHARMMInternalCoordinate self)
8280 return _IMP_atom.CHARMMInternalCoordinate_show(self, *args)
8283 """__str__(CHARMMInternalCoordinate self) -> std::string"""
8284 return _IMP_atom.CHARMMInternalCoordinate___str__(self)
8287 """__repr__(CHARMMInternalCoordinate self) -> std::string"""
8288 return _IMP_atom.CHARMMInternalCoordinate___repr__(self)
8290 __swig_destroy__ = _IMP_atom.delete_CHARMMInternalCoordinate
8291 __del__ =
lambda self :
None;
8292 CHARMMInternalCoordinate_swigregister = _IMP_atom.CHARMMInternalCoordinate_swigregister
8293 CHARMMInternalCoordinate_swigregister(CHARMMInternalCoordinate)
8296 """Proxy of C++ IMP::atom::CHARMMResidueTopologyBase class"""
8297 __swig_setmethods__ = {}
8298 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8299 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMResidueTopologyBase, name, value)
8300 __swig_getmethods__ = {}
8301 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8302 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMResidueTopologyBase, name)
8303 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined")
8305 """get_type(CHARMMResidueTopologyBase self) -> std::string"""
8306 return _IMP_atom.CHARMMResidueTopologyBase_get_type(self)
8308 def get_number_of_atoms(self):
8309 """get_number_of_atoms(CHARMMResidueTopologyBase self) -> unsigned int"""
8310 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_atoms(self)
8312 def add_atom(self, *args):
8313 """add_atom(CHARMMResidueTopologyBase self, CHARMMAtomTopology atom)"""
8314 return _IMP_atom.CHARMMResidueTopologyBase_add_atom(self, *args)
8318 get_atom(CHARMMResidueTopologyBase self, unsigned int i) -> CHARMMAtomTopology
8319 get_atom(CHARMMResidueTopologyBase self, AtomType type) -> CHARMMAtomTopology
8320 get_atom(CHARMMResidueTopologyBase self, std::string name) -> CHARMMAtomTopology
8322 return _IMP_atom.CHARMMResidueTopologyBase_get_atom(self, *args)
8324 def get_number_of_bonds(self):
8325 """get_number_of_bonds(CHARMMResidueTopologyBase self) -> unsigned int"""
8326 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_bonds(self)
8328 def add_bond(self, *args):
8329 """add_bond(CHARMMResidueTopologyBase self, IMP::atom::CHARMMBond const & bond)"""
8330 return _IMP_atom.CHARMMResidueTopologyBase_add_bond(self, *args)
8332 def get_number_of_angles(self):
8333 """get_number_of_angles(CHARMMResidueTopologyBase self) -> unsigned int"""
8334 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_angles(self)
8336 def add_angle(self, *args):
8337 """add_angle(CHARMMResidueTopologyBase self, IMP::atom::CHARMMAngle const & bond)"""
8338 return _IMP_atom.CHARMMResidueTopologyBase_add_angle(self, *args)
8340 def get_number_of_dihedrals(self):
8341 """get_number_of_dihedrals(CHARMMResidueTopologyBase self) -> unsigned int"""
8342 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_dihedrals(self)
8344 def add_dihedral(self, *args):
8345 """add_dihedral(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
8346 return _IMP_atom.CHARMMResidueTopologyBase_add_dihedral(self, *args)
8348 def get_number_of_impropers(self):
8349 """get_number_of_impropers(CHARMMResidueTopologyBase self) -> unsigned int"""
8350 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_impropers(self)
8352 def add_improper(self, *args):
8353 """add_improper(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
8354 return _IMP_atom.CHARMMResidueTopologyBase_add_improper(self, *args)
8356 def get_number_of_internal_coordinates(self):
8357 """get_number_of_internal_coordinates(CHARMMResidueTopologyBase self) -> unsigned int"""
8358 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_internal_coordinates(self)
8360 def add_internal_coordinate(self, *args):
8361 """add_internal_coordinate(CHARMMResidueTopologyBase self, CHARMMInternalCoordinate ic)"""
8362 return _IMP_atom.CHARMMResidueTopologyBase_add_internal_coordinate(self, *args)
8364 def get_internal_coordinate(self, *args):
8365 """get_internal_coordinate(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMInternalCoordinate"""
8366 return _IMP_atom.CHARMMResidueTopologyBase_get_internal_coordinate(self, *args)
8369 """get_bond(CHARMMResidueTopologyBase self, unsigned int index) -> IMP::atom::CHARMMBond const &"""
8370 return _IMP_atom.CHARMMResidueTopologyBase_get_bond(self, *args)
8372 def get_angle(self, *args):
8373 """get_angle(CHARMMResidueTopologyBase self, unsigned int index) -> IMP::atom::CHARMMAngle const &"""
8374 return _IMP_atom.CHARMMResidueTopologyBase_get_angle(self, *args)
8377 """get_dihedral(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
8378 return _IMP_atom.CHARMMResidueTopologyBase_get_dihedral(self, *args)
8380 def get_improper(self, *args):
8381 """get_improper(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
8382 return _IMP_atom.CHARMMResidueTopologyBase_get_improper(self, *args)
8384 def get_version_info(self):
8385 """get_version_info(CHARMMResidueTopologyBase self) -> VersionInfo"""
8386 return _IMP_atom.CHARMMResidueTopologyBase_get_version_info(self)
8388 __swig_destroy__ = _IMP_atom.delete_CHARMMResidueTopologyBase
8389 __del__ =
lambda self :
None;
8391 """__str__(CHARMMResidueTopologyBase self) -> std::string"""
8392 return _IMP_atom.CHARMMResidueTopologyBase___str__(self)
8395 """__repr__(CHARMMResidueTopologyBase self) -> std::string"""
8396 return _IMP_atom.CHARMMResidueTopologyBase___repr__(self)
8399 return _object_cast_to_CHARMMResidueTopologyBase(o)
8400 get_from = staticmethod(get_from)
8402 CHARMMResidueTopologyBase_swigregister = _IMP_atom.CHARMMResidueTopologyBase_swigregister
8403 CHARMMResidueTopologyBase_swigregister(CHARMMResidueTopologyBase)
8405 class CHARMMIdealResidueTopology(CHARMMResidueTopologyBase):
8406 """Proxy of C++ IMP::atom::CHARMMIdealResidueTopology class"""
8407 __swig_setmethods__ = {}
8408 for _s
in [CHARMMResidueTopologyBase]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8409 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMIdealResidueTopology, name, value)
8410 __swig_getmethods__ = {}
8411 for _s
in [CHARMMResidueTopologyBase]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8412 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMIdealResidueTopology, name)
8413 def __init__(self, *args):
8415 __init__(IMP::atom::CHARMMIdealResidueTopology self, std::string type) -> CHARMMIdealResidueTopology
8416 __init__(IMP::atom::CHARMMIdealResidueTopology self, ResidueType type) -> CHARMMIdealResidueTopology
8418 this = _IMP_atom.new_CHARMMIdealResidueTopology(*args)
8419 try: self.this.append(this)
8420 except: self.this = this
8421 def remove_atom(self, *args):
8422 """remove_atom(CHARMMIdealResidueTopology self, std::string name)"""
8423 return _IMP_atom.CHARMMIdealResidueTopology_remove_atom(self, *args)
8425 def set_default_first_patch(self, *args):
8426 """set_default_first_patch(CHARMMIdealResidueTopology self, std::string patch)"""
8427 return _IMP_atom.CHARMMIdealResidueTopology_set_default_first_patch(self, *args)
8429 def set_default_last_patch(self, *args):
8430 """set_default_last_patch(CHARMMIdealResidueTopology self, std::string patch)"""
8431 return _IMP_atom.CHARMMIdealResidueTopology_set_default_last_patch(self, *args)
8433 def get_default_first_patch(self):
8434 """get_default_first_patch(CHARMMIdealResidueTopology self) -> std::string"""
8435 return _IMP_atom.CHARMMIdealResidueTopology_get_default_first_patch(self)
8437 def get_default_last_patch(self):
8438 """get_default_last_patch(CHARMMIdealResidueTopology self) -> std::string"""
8439 return _IMP_atom.CHARMMIdealResidueTopology_get_default_last_patch(self)
8441 __swig_destroy__ = _IMP_atom.delete_CHARMMIdealResidueTopology
8442 __del__ =
lambda self :
None;
8444 """__str__(CHARMMIdealResidueTopology self) -> std::string"""
8445 return _IMP_atom.CHARMMIdealResidueTopology___str__(self)
8448 """__repr__(CHARMMIdealResidueTopology self) -> std::string"""
8449 return _IMP_atom.CHARMMIdealResidueTopology___repr__(self)
8452 return _object_cast_to_CHARMMIdealResidueTopology(o)
8453 get_from = staticmethod(get_from)
8455 CHARMMIdealResidueTopology_swigregister = _IMP_atom.CHARMMIdealResidueTopology_swigregister
8456 CHARMMIdealResidueTopology_swigregister(CHARMMIdealResidueTopology)
8458 class CHARMMPatch(CHARMMResidueTopologyBase):
8459 """Proxy of C++ IMP::atom::CHARMMPatch class"""
8460 __swig_setmethods__ = {}
8461 for _s
in [CHARMMResidueTopologyBase]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8462 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMPatch, name, value)
8463 __swig_getmethods__ = {}
8464 for _s
in [CHARMMResidueTopologyBase]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8465 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMPatch, name)
8466 def __init__(self, *args):
8467 """__init__(IMP::atom::CHARMMPatch self, std::string type) -> CHARMMPatch"""
8468 this = _IMP_atom.new_CHARMMPatch(*args)
8469 try: self.this.append(this)
8470 except: self.this = this
8471 def add_removed_atom(self, *args):
8472 """add_removed_atom(CHARMMPatch self, std::string name)"""
8473 return _IMP_atom.CHARMMPatch_add_removed_atom(self, *args)
8475 def get_number_of_removed_atoms(self):
8476 """get_number_of_removed_atoms(CHARMMPatch self) -> unsigned int"""
8477 return _IMP_atom.CHARMMPatch_get_number_of_removed_atoms(self)
8479 def get_removed_atom(self, *args):
8480 """get_removed_atom(CHARMMPatch self, unsigned int i) -> std::string"""
8481 return _IMP_atom.CHARMMPatch_get_removed_atom(self, *args)
8483 def apply(self, *args):
8485 apply(CHARMMPatch self, CHARMMResidueTopology res)
8486 apply(CHARMMPatch self, CHARMMResidueTopology res1, CHARMMResidueTopology res2)
8488 return _IMP_atom.CHARMMPatch_apply(self, *args)
8490 __swig_destroy__ = _IMP_atom.delete_CHARMMPatch
8491 __del__ =
lambda self :
None;
8493 """__str__(CHARMMPatch self) -> std::string"""
8494 return _IMP_atom.CHARMMPatch___str__(self)
8497 """__repr__(CHARMMPatch self) -> std::string"""
8498 return _IMP_atom.CHARMMPatch___repr__(self)
8501 return _object_cast_to_CHARMMPatch(o)
8502 get_from = staticmethod(get_from)
8504 CHARMMPatch_swigregister = _IMP_atom.CHARMMPatch_swigregister
8505 CHARMMPatch_swigregister(CHARMMPatch)
8507 class CHARMMResidueTopology(CHARMMIdealResidueTopology):
8508 """Proxy of C++ IMP::atom::CHARMMResidueTopology class"""
8509 __swig_setmethods__ = {}
8510 for _s
in [CHARMMIdealResidueTopology]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8511 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMResidueTopology, name, value)
8512 __swig_getmethods__ = {}
8513 for _s
in [CHARMMIdealResidueTopology]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8514 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMResidueTopology, name)
8515 def __init__(self, *args):
8517 __init__(IMP::atom::CHARMMResidueTopology self, ResidueType type) -> CHARMMResidueTopology
8518 __init__(IMP::atom::CHARMMResidueTopology self, CHARMMIdealResidueTopology ideal) -> CHARMMResidueTopology
8520 this = _IMP_atom.new_CHARMMResidueTopology(*args)
8521 try: self.this.append(this)
8522 except: self.this = this
8523 def get_patched(self):
8524 """get_patched(CHARMMResidueTopology self) -> bool"""
8525 return _IMP_atom.CHARMMResidueTopology_get_patched(self)
8527 def set_patched(self, *args):
8528 """set_patched(CHARMMResidueTopology self, bool patched)"""
8529 return _IMP_atom.CHARMMResidueTopology_set_patched(self, *args)
8531 __swig_destroy__ = _IMP_atom.delete_CHARMMResidueTopology
8532 __del__ =
lambda self :
None;
8534 """__str__(CHARMMResidueTopology self) -> std::string"""
8535 return _IMP_atom.CHARMMResidueTopology___str__(self)
8538 """__repr__(CHARMMResidueTopology self) -> std::string"""
8539 return _IMP_atom.CHARMMResidueTopology___repr__(self)
8542 return _object_cast_to_CHARMMResidueTopology(o)
8543 get_from = staticmethod(get_from)
8545 CHARMMResidueTopology_swigregister = _IMP_atom.CHARMMResidueTopology_swigregister
8546 CHARMMResidueTopology_swigregister(CHARMMResidueTopology)
8548 class CHARMMAtom(Atom):
8549 """Proxy of C++ IMP::atom::CHARMMAtom class"""
8550 __swig_setmethods__ = {}
8551 for _s
in [Atom]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8552 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMAtom, name, value)
8553 __swig_getmethods__ = {}
8554 for _s
in [Atom]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8555 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMAtom, name)
8556 def __init__(self, *args):
8558 __init__(IMP::atom::CHARMMAtom self) -> CHARMMAtom
8559 __init__(IMP::atom::CHARMMAtom self, Model m, ::IMP::kernel::ParticleIndex id) -> CHARMMAtom
8560 __init__(IMP::atom::CHARMMAtom self, _ParticleAdaptor d) -> CHARMMAtom
8562 this = _IMP_atom.new_CHARMMAtom(*args)
8563 try: self.this.append(this)
8564 except: self.this = this
8565 def decorate_particle(*args):
8566 """decorate_particle(Particle p) -> CHARMMAtom"""
8567 return _IMP_atom.CHARMMAtom_decorate_particle(*args)
8569 if _newclass:decorate_particle = staticmethod(decorate_particle)
8570 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
8571 def particle_is_instance(*args):
8573 particle_is_instance(Particle p) -> bool
8574 particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
8576 return _IMP_atom.CHARMMAtom_particle_is_instance(*args)
8578 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
8579 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
8580 def show(self, *args):
8582 show(CHARMMAtom self, _ostream out=std::cout)
8583 show(CHARMMAtom self)
8585 return _IMP_atom.CHARMMAtom_show(self, *args)
8587 def setup_particle(*args):
8589 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
8590 setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
8592 return _IMP_atom.CHARMMAtom_setup_particle(*args)
8594 if _newclass:setup_particle = staticmethod(setup_particle)
8595 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
8596 def get_charmm_type(self):
8597 """get_charmm_type(CHARMMAtom self) -> IMP::String"""
8598 return _IMP_atom.CHARMMAtom_get_charmm_type(self)
8600 def set_charmm_type(self, *args):
8601 """set_charmm_type(CHARMMAtom self, IMP::String t)"""
8602 return _IMP_atom.CHARMMAtom_set_charmm_type(self, *args)
8604 def get_is_setup(*args):
8606 get_is_setup(_ParticleAdaptor p) -> bool
8607 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
8609 return _IMP_atom.CHARMMAtom_get_is_setup(*args)
8611 if _newclass:get_is_setup = staticmethod(get_is_setup)
8612 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
8613 def get_charmm_type_key():
8614 """get_charmm_type_key() -> StringKey"""
8615 return _IMP_atom.CHARMMAtom_get_charmm_type_key()
8617 if _newclass:get_charmm_type_key = staticmethod(get_charmm_type_key)
8618 __swig_getmethods__[
"get_charmm_type_key"] =
lambda x: get_charmm_type_key
8619 def add_attribute(self, *args):
8621 add_attribute(CHARMMAtom self, FloatKey k, IMP::Float v, bool opt)
8622 add_attribute(CHARMMAtom self, FloatKey a0, IMP::Float a1)
8623 add_attribute(CHARMMAtom self, IntKey a0, IMP::Int a1)
8624 add_attribute(CHARMMAtom self, StringKey a0, IMP::String a1)
8625 add_attribute(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
8626 add_attribute(CHARMMAtom self, ObjectKey a0, IMP::Object * a1)
8628 return _IMP_atom.CHARMMAtom_add_attribute(self, *args)
8630 def get_value(self, *args):
8632 get_value(CHARMMAtom self, FloatKey a0) -> IMP::Float
8633 get_value(CHARMMAtom self, IntKey a0) -> IMP::Int
8634 get_value(CHARMMAtom self, StringKey a0) -> IMP::String
8635 get_value(CHARMMAtom self, ParticleIndexKey a0) -> Particle
8636 get_value(CHARMMAtom self, ObjectKey a0) -> IMP::Object *
8638 return _IMP_atom.CHARMMAtom_get_value(self, *args)
8640 def set_value(self, *args):
8642 set_value(CHARMMAtom self, FloatKey a0, IMP::Float a1)
8643 set_value(CHARMMAtom self, IntKey a0, IMP::Int a1)
8644 set_value(CHARMMAtom self, StringKey a0, IMP::String a1)
8645 set_value(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
8646 set_value(CHARMMAtom self, ObjectKey a0, IMP::Object * a1)
8648 return _IMP_atom.CHARMMAtom_set_value(self, *args)
8650 def remove_attribute(self, *args):
8652 remove_attribute(CHARMMAtom self, FloatKey a0)
8653 remove_attribute(CHARMMAtom self, IntKey a0)
8654 remove_attribute(CHARMMAtom self, StringKey a0)
8655 remove_attribute(CHARMMAtom self, ParticleIndexKey a0)
8656 remove_attribute(CHARMMAtom self, ObjectKey a0)
8658 return _IMP_atom.CHARMMAtom_remove_attribute(self, *args)
8660 def has_attribute(self, *args):
8662 has_attribute(CHARMMAtom self, FloatKey a0) -> bool
8663 has_attribute(CHARMMAtom self, IntKey a0) -> bool
8664 has_attribute(CHARMMAtom self, StringKey a0) -> bool
8665 has_attribute(CHARMMAtom self, ParticleIndexKey a0) -> bool
8666 has_attribute(CHARMMAtom self, ObjectKey a0) -> bool
8668 return _IMP_atom.CHARMMAtom_has_attribute(self, *args)
8670 def get_derivative(self, *args):
8671 """get_derivative(CHARMMAtom self, FloatKey a0) -> double"""
8672 return _IMP_atom.CHARMMAtom_get_derivative(self, *args)
8675 """get_name(CHARMMAtom self) -> std::string"""
8676 return _IMP_atom.CHARMMAtom_get_name(self)
8678 def clear_caches(self):
8679 """clear_caches(CHARMMAtom self)"""
8680 return _IMP_atom.CHARMMAtom_clear_caches(self)
8682 def set_name(self, *args):
8683 """set_name(CHARMMAtom self, std::string a0)"""
8684 return _IMP_atom.CHARMMAtom_set_name(self, *args)
8687 """set_check_level(CHARMMAtom self, IMP::base::CheckLevel a0)"""
8688 return _IMP_atom.CHARMMAtom_set_check_level(self, *args)
8690 def add_to_derivative(self, *args):
8691 """add_to_derivative(CHARMMAtom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
8692 return _IMP_atom.CHARMMAtom_add_to_derivative(self, *args)
8694 def set_is_optimized(self, *args):
8695 """set_is_optimized(CHARMMAtom self, FloatKey a0, bool a1)"""
8696 return _IMP_atom.CHARMMAtom_set_is_optimized(self, *args)
8698 def get_is_optimized(self, *args):
8699 """get_is_optimized(CHARMMAtom self, FloatKey a0) -> bool"""
8700 return _IMP_atom.CHARMMAtom_get_is_optimized(self, *args)
8703 """get_check_level(CHARMMAtom self) -> IMP::base::CheckLevel"""
8704 return _IMP_atom.CHARMMAtom_get_check_level(self)
8706 def __eq__(self, *args):
8708 __eq__(CHARMMAtom self, CHARMMAtom o) -> bool
8709 __eq__(CHARMMAtom self, Particle d) -> bool
8711 return _IMP_atom.CHARMMAtom___eq__(self, *args)
8713 def __ne__(self, *args):
8715 __ne__(CHARMMAtom self, CHARMMAtom o) -> bool
8716 __ne__(CHARMMAtom self, Particle d) -> bool
8718 return _IMP_atom.CHARMMAtom___ne__(self, *args)
8720 def __le__(self, *args):
8722 __le__(CHARMMAtom self, CHARMMAtom o) -> bool
8723 __le__(CHARMMAtom self, Particle d) -> bool
8725 return _IMP_atom.CHARMMAtom___le__(self, *args)
8727 def __lt__(self, *args):
8729 __lt__(CHARMMAtom self, CHARMMAtom o) -> bool
8730 __lt__(CHARMMAtom self, Particle d) -> bool
8732 return _IMP_atom.CHARMMAtom___lt__(self, *args)
8734 def __ge__(self, *args):
8736 __ge__(CHARMMAtom self, CHARMMAtom o) -> bool
8737 __ge__(CHARMMAtom self, Particle d) -> bool
8739 return _IMP_atom.CHARMMAtom___ge__(self, *args)
8741 def __gt__(self, *args):
8743 __gt__(CHARMMAtom self, CHARMMAtom o) -> bool
8744 __gt__(CHARMMAtom self, Particle d) -> bool
8746 return _IMP_atom.CHARMMAtom___gt__(self, *args)
8749 """__str__(CHARMMAtom self) -> std::string"""
8750 return _IMP_atom.CHARMMAtom___str__(self)
8753 """__repr__(CHARMMAtom self) -> std::string"""
8754 return _IMP_atom.CHARMMAtom___repr__(self)
8756 __swig_destroy__ = _IMP_atom.delete_CHARMMAtom
8757 __del__ =
lambda self :
None;
8758 CHARMMAtom_swigregister = _IMP_atom.CHARMMAtom_swigregister
8759 CHARMMAtom_swigregister(CHARMMAtom)
8761 def CHARMMAtom_decorate_particle(*args):
8762 """CHARMMAtom_decorate_particle(Particle p) -> CHARMMAtom"""
8763 return _IMP_atom.CHARMMAtom_decorate_particle(*args)
8765 def CHARMMAtom_particle_is_instance(*args):
8767 particle_is_instance(Particle p) -> bool
8768 CHARMMAtom_particle_is_instance(Model m, IMP::kernel::ParticleIndex pi) -> bool
8770 return _IMP_atom.CHARMMAtom_particle_is_instance(*args)
8772 def CHARMMAtom_setup_particle(*args):
8774 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
8775 CHARMMAtom_setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
8777 return _IMP_atom.CHARMMAtom_setup_particle(*args)
8779 def CHARMMAtom_get_is_setup(*args):
8781 get_is_setup(_ParticleAdaptor p) -> bool
8782 CHARMMAtom_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
8784 return _IMP_atom.CHARMMAtom_get_is_setup(*args)
8786 def CHARMMAtom_get_charmm_type_key():
8787 """CHARMMAtom_get_charmm_type_key() -> StringKey"""
8788 return _IMP_atom.CHARMMAtom_get_charmm_type_key()
8792 """get_charmm_untyped_atoms(Hierarchy hierarchy) -> IMP::atom::Atoms"""
8793 return _IMP_atom.get_charmm_untyped_atoms(*args)
8796 """remove_charmm_untyped_atoms(Hierarchy hierarchy)"""
8797 return _IMP_atom.remove_charmm_untyped_atoms(*args)
8798 class CHARMMBondParameters(_object):
8799 """Proxy of C++ IMP::atom::CHARMMBondParameters class"""
8800 __swig_setmethods__ = {}
8801 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMBondParameters, name, value)
8802 __swig_getmethods__ = {}
8803 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMBondParameters, name)
8804 __swig_setmethods__[
"force_constant"] = _IMP_atom.CHARMMBondParameters_force_constant_set
8805 __swig_getmethods__[
"force_constant"] = _IMP_atom.CHARMMBondParameters_force_constant_get
8806 if _newclass:force_constant = _swig_property(_IMP_atom.CHARMMBondParameters_force_constant_get, _IMP_atom.CHARMMBondParameters_force_constant_set)
8807 __swig_setmethods__[
"ideal"] = _IMP_atom.CHARMMBondParameters_ideal_set
8808 __swig_getmethods__[
"ideal"] = _IMP_atom.CHARMMBondParameters_ideal_get
8809 if _newclass:ideal = _swig_property(_IMP_atom.CHARMMBondParameters_ideal_get, _IMP_atom.CHARMMBondParameters_ideal_set)
8811 """__init__(IMP::atom::CHARMMBondParameters self) -> CHARMMBondParameters"""
8812 this = _IMP_atom.new_CHARMMBondParameters()
8813 try: self.this.append(this)
8814 except: self.this = this
8815 def show(self, *args):
8817 show(CHARMMBondParameters self, _ostream out=std::cout)
8818 show(CHARMMBondParameters self)
8820 return _IMP_atom.CHARMMBondParameters_show(self, *args)
8823 """__str__(CHARMMBondParameters self) -> std::string"""
8824 return _IMP_atom.CHARMMBondParameters___str__(self)
8827 """__repr__(CHARMMBondParameters self) -> std::string"""
8828 return _IMP_atom.CHARMMBondParameters___repr__(self)
8830 __swig_destroy__ = _IMP_atom.delete_CHARMMBondParameters
8831 __del__ =
lambda self :
None;
8832 CHARMMBondParameters_swigregister = _IMP_atom.CHARMMBondParameters_swigregister
8833 CHARMMBondParameters_swigregister(CHARMMBondParameters)
8835 class CHARMMDihedralParameters(_object):
8836 """Proxy of C++ IMP::atom::CHARMMDihedralParameters class"""
8837 __swig_setmethods__ = {}
8838 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMDihedralParameters, name, value)
8839 __swig_getmethods__ = {}
8840 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMDihedralParameters, name)
8841 __swig_setmethods__[
"force_constant"] = _IMP_atom.CHARMMDihedralParameters_force_constant_set
8842 __swig_getmethods__[
"force_constant"] = _IMP_atom.CHARMMDihedralParameters_force_constant_get
8843 if _newclass:force_constant = _swig_property(_IMP_atom.CHARMMDihedralParameters_force_constant_get, _IMP_atom.CHARMMDihedralParameters_force_constant_set)
8844 __swig_setmethods__[
"multiplicity"] = _IMP_atom.CHARMMDihedralParameters_multiplicity_set
8845 __swig_getmethods__[
"multiplicity"] = _IMP_atom.CHARMMDihedralParameters_multiplicity_get
8846 if _newclass:multiplicity = _swig_property(_IMP_atom.CHARMMDihedralParameters_multiplicity_get, _IMP_atom.CHARMMDihedralParameters_multiplicity_set)
8847 __swig_setmethods__[
"ideal"] = _IMP_atom.CHARMMDihedralParameters_ideal_set
8848 __swig_getmethods__[
"ideal"] = _IMP_atom.CHARMMDihedralParameters_ideal_get
8849 if _newclass:ideal = _swig_property(_IMP_atom.CHARMMDihedralParameters_ideal_get, _IMP_atom.CHARMMDihedralParameters_ideal_set)
8851 """__init__(IMP::atom::CHARMMDihedralParameters self) -> CHARMMDihedralParameters"""
8852 this = _IMP_atom.new_CHARMMDihedralParameters()
8853 try: self.this.append(this)
8854 except: self.this = this
8855 def show(self, *args):
8857 show(CHARMMDihedralParameters self, _ostream out=std::cout)
8858 show(CHARMMDihedralParameters self)
8860 return _IMP_atom.CHARMMDihedralParameters_show(self, *args)
8863 """__str__(CHARMMDihedralParameters self) -> std::string"""
8864 return _IMP_atom.CHARMMDihedralParameters___str__(self)
8867 """__repr__(CHARMMDihedralParameters self) -> std::string"""
8868 return _IMP_atom.CHARMMDihedralParameters___repr__(self)
8870 __swig_destroy__ = _IMP_atom.delete_CHARMMDihedralParameters
8871 __del__ =
lambda self :
None;
8872 CHARMMDihedralParameters_swigregister = _IMP_atom.CHARMMDihedralParameters_swigregister
8873 CHARMMDihedralParameters_swigregister(CHARMMDihedralParameters)
8875 class CHARMMParameters(ForceFieldParameters):
8876 """Proxy of C++ IMP::atom::CHARMMParameters class"""
8877 __swig_setmethods__ = {}
8878 for _s
in [ForceFieldParameters]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8879 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMParameters, name, value)
8880 __swig_getmethods__ = {}
8881 for _s
in [ForceFieldParameters]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8882 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMParameters, name)
8883 def __init__(self, *args):
8885 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name=IMP::base::TextInput(), bool translate_names_to_pdb=False) -> CHARMMParameters
8886 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name=IMP::base::TextInput()) -> CHARMMParameters
8887 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name) -> CHARMMParameters
8889 this = _IMP_atom.new_CHARMMParameters(*args)
8890 try: self.this.append(this)
8891 except: self.this = this
8892 def add_residue_topology(self, *args):
8893 """add_residue_topology(CHARMMParameters self, CHARMMIdealResidueTopology res)"""
8894 return _IMP_atom.CHARMMParameters_add_residue_topology(self, *args)
8896 def get_residue_topology(self, *args):
8897 """get_residue_topology(CHARMMParameters self, ResidueType type) -> CHARMMIdealResidueTopology"""
8898 return _IMP_atom.CHARMMParameters_get_residue_topology(self, *args)
8900 def add_patch(self, *args):
8901 """add_patch(CHARMMParameters self, CHARMMPatch patch)"""
8902 return _IMP_atom.CHARMMParameters_add_patch(self, *args)
8904 def get_patch(self, *args):
8905 """get_patch(CHARMMParameters self, std::string name) -> CHARMMPatch"""
8906 return _IMP_atom.CHARMMParameters_get_patch(self, *args)
8908 def create_topology(self, *args):
8909 """create_topology(CHARMMParameters self, Hierarchy hierarchy) -> CHARMMTopology"""
8910 return _IMP_atom.CHARMMParameters_create_topology(self, *args)
8912 def get_bond_parameters(self, *args):
8913 """get_bond_parameters(CHARMMParameters self, std::string type1, std::string type2) -> CHARMMBondParameters"""
8914 return _IMP_atom.CHARMMParameters_get_bond_parameters(self, *args)
8916 def get_angle_parameters(self, *args):
8917 """get_angle_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3) -> CHARMMBondParameters"""
8918 return _IMP_atom.CHARMMParameters_get_angle_parameters(self, *args)
8920 def get_dihedral_parameters(self, *args):
8921 """get_dihedral_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> IMP::atom::CHARMMDihedralParametersList"""
8922 return _IMP_atom.CHARMMParameters_get_dihedral_parameters(self, *args)
8924 def get_improper_parameters(self, *args):
8925 """get_improper_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> CHARMMDihedralParameters"""
8926 return _IMP_atom.CHARMMParameters_get_improper_parameters(self, *args)
8928 def create_angles(self, *args):
8929 """create_angles(CHARMMParameters self, IMP::kernel::Particles bonds) -> IMP::kernel::Particles"""
8930 return _IMP_atom.CHARMMParameters_create_angles(self, *args)
8932 def create_dihedrals(self, *args):
8933 """create_dihedrals(CHARMMParameters self, IMP::kernel::Particles bonds) -> IMP::kernel::Particles"""
8934 return _IMP_atom.CHARMMParameters_create_dihedrals(self, *args)
8936 def get_version_info(self):
8937 """get_version_info(CHARMMParameters self) -> VersionInfo"""
8938 return _IMP_atom.CHARMMParameters_get_version_info(self)
8940 def do_show(self, *args):
8941 """do_show(CHARMMParameters self, _ostream out)"""
8942 return _IMP_atom.CHARMMParameters_do_show(self, *args)
8944 __swig_destroy__ = _IMP_atom.delete_CHARMMParameters
8945 __del__ =
lambda self :
None;
8947 """__str__(CHARMMParameters self) -> std::string"""
8948 return _IMP_atom.CHARMMParameters___str__(self)
8951 """__repr__(CHARMMParameters self) -> std::string"""
8952 return _IMP_atom.CHARMMParameters___repr__(self)
8955 return _object_cast_to_CHARMMParameters(o)
8956 get_from = staticmethod(get_from)
8958 CHARMMParameters_swigregister = _IMP_atom.CHARMMParameters_swigregister
8959 CHARMMParameters_swigregister(CHARMMParameters)
8963 """get_heavy_atom_CHARMM_parameters() -> CHARMMParameters"""
8964 return _IMP_atom.get_heavy_atom_CHARMM_parameters()
8967 """get_all_atom_CHARMM_parameters() -> CHARMMParameters"""
8968 return _IMP_atom.get_all_atom_CHARMM_parameters()
8970 """Proxy of C++ IMP::atom::CHARMMSegmentTopology class"""
8971 __swig_setmethods__ = {}
8972 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8973 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMSegmentTopology, name, value)
8974 __swig_getmethods__ = {}
8975 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8976 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMSegmentTopology, name)
8977 def remove_residue(self, *args):
8978 """remove_residue(CHARMMSegmentTopology self, CHARMMResidueTopology d)"""
8979 return _IMP_atom.CHARMMSegmentTopology_remove_residue(self, *args)
8981 def remove_residues(self, *args):
8982 """remove_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & d)"""
8983 return _IMP_atom.CHARMMSegmentTopology_remove_residues(self, *args)
8985 def set_residues(self, *args):
8986 """set_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & ps)"""
8987 return _IMP_atom.CHARMMSegmentTopology_set_residues(self, *args)
8989 def set_residues_order(self, *args):
8990 """set_residues_order(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
8991 return _IMP_atom.CHARMMSegmentTopology_set_residues_order(self, *args)
8993 def add_residue(self, *args):
8994 """add_residue(CHARMMSegmentTopology self, CHARMMResidueTopology obj) -> unsigned int"""
8995 return _IMP_atom.CHARMMSegmentTopology_add_residue(self, *args)
8997 def add_residues(self, *args):
8998 """add_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
8999 return _IMP_atom.CHARMMSegmentTopology_add_residues(self, *args)
9001 def clear_residues(self):
9002 """clear_residues(CHARMMSegmentTopology self)"""
9003 return _IMP_atom.CHARMMSegmentTopology_clear_residues(self)
9005 def get_number_of_residues(self):
9006 """get_number_of_residues(CHARMMSegmentTopology self) -> unsigned int"""
9007 return _IMP_atom.CHARMMSegmentTopology_get_number_of_residues(self)
9009 def get_has_residues(self):
9010 """get_has_residues(CHARMMSegmentTopology self) -> bool"""
9011 return _IMP_atom.CHARMMSegmentTopology_get_has_residues(self)
9014 """get_residue(CHARMMSegmentTopology self, unsigned int i) -> CHARMMResidueTopology"""
9015 return _IMP_atom.CHARMMSegmentTopology_get_residue(self, *args)
9017 def get_residues(self):
9018 """get_residues(CHARMMSegmentTopology self) -> IMP::atom::CHARMMResidueTopologies"""
9019 return _IMP_atom.CHARMMSegmentTopology_get_residues(self)
9021 def reserve_residues(self, *args):
9022 """reserve_residues(CHARMMSegmentTopology self, unsigned int sz)"""
9023 return _IMP_atom.CHARMMSegmentTopology_reserve_residues(self, *args)
9025 def get_version_info(self):
9026 """get_version_info(CHARMMSegmentTopology self) -> VersionInfo"""
9027 return _IMP_atom.CHARMMSegmentTopology_get_version_info(self)
9029 __swig_destroy__ = _IMP_atom.delete_CHARMMSegmentTopology
9030 __del__ =
lambda self :
None;
9031 def __init__(self, name="CHARMM segment topology %1%"):
9033 __init__(IMP::atom::CHARMMSegmentTopology self, std::string name="CHARMM segment topology %1%") -> CHARMMSegmentTopology
9034 __init__(IMP::atom::CHARMMSegmentTopology self) -> CHARMMSegmentTopology
9036 this = _IMP_atom.new_CHARMMSegmentTopology(name)
9037 try: self.this.append(this)
9038 except: self.this = this
9039 def apply_default_patches(self, *args):
9040 """apply_default_patches(CHARMMSegmentTopology self, CHARMMParameters ff)"""
9041 return _IMP_atom.CHARMMSegmentTopology_apply_default_patches(self, *args)
9044 """__str__(CHARMMSegmentTopology self) -> std::string"""
9045 return _IMP_atom.CHARMMSegmentTopology___str__(self)
9048 """__repr__(CHARMMSegmentTopology self) -> std::string"""
9049 return _IMP_atom.CHARMMSegmentTopology___repr__(self)
9052 return _object_cast_to_CHARMMSegmentTopology(o)
9053 get_from = staticmethod(get_from)
9055 CHARMMSegmentTopology_swigregister = _IMP_atom.CHARMMSegmentTopology_swigregister
9056 CHARMMSegmentTopology_swigregister(CHARMMSegmentTopology)
9059 """Proxy of C++ IMP::atom::CHARMMTopology class"""
9060 __swig_setmethods__ = {}
9061 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9062 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMTopology, name, value)
9063 __swig_getmethods__ = {}
9064 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9065 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMTopology, name)
9066 def __init__(self, *args):
9068 __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field, std::string name="CHARMM topology %1%") -> CHARMMTopology
9069 __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field) -> CHARMMTopology
9071 this = _IMP_atom.new_CHARMMTopology(*args)
9072 try: self.this.append(this)
9073 except: self.this = this
9074 def get_parameters(self):
9075 """get_parameters(CHARMMTopology self) -> CHARMMParameters"""
9076 return _IMP_atom.CHARMMTopology_get_parameters(self)
9078 def add_sequence(self, *args):
9079 """add_sequence(CHARMMTopology self, std::string sequence)"""
9080 return _IMP_atom.CHARMMTopology_add_sequence(self, *args)
9082 def apply_default_patches(self):
9083 """apply_default_patches(CHARMMTopology self)"""
9084 return _IMP_atom.CHARMMTopology_apply_default_patches(self)
9086 def create_hierarchy(self, *args):
9087 """create_hierarchy(CHARMMTopology self, Model model) -> Hierarchy"""
9088 return _IMP_atom.CHARMMTopology_create_hierarchy(self, *args)
9090 def add_atom_types(self, *args):
9091 """add_atom_types(CHARMMTopology self, Hierarchy hierarchy)"""
9092 return _IMP_atom.CHARMMTopology_add_atom_types(self, *args)
9094 def add_coordinates(self, *args):
9095 """add_coordinates(CHARMMTopology self, Hierarchy hierarchy)"""
9096 return _IMP_atom.CHARMMTopology_add_coordinates(self, *args)
9098 def add_missing_atoms(self, *args):
9099 """add_missing_atoms(CHARMMTopology self, Hierarchy hierarchy)"""
9100 return _IMP_atom.CHARMMTopology_add_missing_atoms(self, *args)
9102 def setup_hierarchy(self, *args):
9103 """setup_hierarchy(CHARMMTopology self, Hierarchy hierarchy)"""
9104 return _IMP_atom.CHARMMTopology_setup_hierarchy(self, *args)
9106 def add_charges(self, *args):
9107 """add_charges(CHARMMTopology self, Hierarchy hierarchy)"""
9108 return _IMP_atom.CHARMMTopology_add_charges(self, *args)
9111 """add_bonds(CHARMMTopology self, Hierarchy hierarchy) -> IMP::kernel::Particles"""
9112 return _IMP_atom.CHARMMTopology_add_bonds(self, *args)
9114 def add_dihedrals(self, *args):
9115 """add_dihedrals(CHARMMTopology self, Hierarchy hierarchy) -> IMP::kernel::Particles"""
9116 return _IMP_atom.CHARMMTopology_add_dihedrals(self, *args)
9118 def add_impropers(self, *args):
9119 """add_impropers(CHARMMTopology self, Hierarchy hierarchy) -> IMP::kernel::Particles"""
9120 return _IMP_atom.CHARMMTopology_add_impropers(self, *args)
9122 def remove_segment(self, *args):
9123 """remove_segment(CHARMMTopology self, CHARMMSegmentTopology d)"""
9124 return _IMP_atom.CHARMMTopology_remove_segment(self, *args)
9126 def remove_segments(self, *args):
9127 """remove_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & d)"""
9128 return _IMP_atom.CHARMMTopology_remove_segments(self, *args)
9130 def set_segments(self, *args):
9131 """set_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & ps)"""
9132 return _IMP_atom.CHARMMTopology_set_segments(self, *args)
9134 def set_segments_order(self, *args):
9135 """set_segments_order(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
9136 return _IMP_atom.CHARMMTopology_set_segments_order(self, *args)
9138 def add_segment(self, *args):
9139 """add_segment(CHARMMTopology self, CHARMMSegmentTopology obj) -> unsigned int"""
9140 return _IMP_atom.CHARMMTopology_add_segment(self, *args)
9142 def add_segments(self, *args):
9143 """add_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
9144 return _IMP_atom.CHARMMTopology_add_segments(self, *args)
9146 def clear_segments(self):
9147 """clear_segments(CHARMMTopology self)"""
9148 return _IMP_atom.CHARMMTopology_clear_segments(self)
9150 def get_number_of_segments(self):
9151 """get_number_of_segments(CHARMMTopology self) -> unsigned int"""
9152 return _IMP_atom.CHARMMTopology_get_number_of_segments(self)
9154 def get_has_segments(self):
9155 """get_has_segments(CHARMMTopology self) -> bool"""
9156 return _IMP_atom.CHARMMTopology_get_has_segments(self)
9159 """get_segment(CHARMMTopology self, unsigned int i) -> CHARMMSegmentTopology"""
9160 return _IMP_atom.CHARMMTopology_get_segment(self, *args)
9162 def get_segments(self):
9163 """get_segments(CHARMMTopology self) -> IMP::atom::CHARMMSegmentTopologies"""
9164 return _IMP_atom.CHARMMTopology_get_segments(self)
9166 def reserve_segments(self, *args):
9167 """reserve_segments(CHARMMTopology self, unsigned int sz)"""
9168 return _IMP_atom.CHARMMTopology_reserve_segments(self, *args)
9170 def get_version_info(self):
9171 """get_version_info(CHARMMTopology self) -> VersionInfo"""
9172 return _IMP_atom.CHARMMTopology_get_version_info(self)
9174 __swig_destroy__ = _IMP_atom.delete_CHARMMTopology
9175 __del__ =
lambda self :
None;
9177 """__str__(CHARMMTopology self) -> std::string"""
9178 return _IMP_atom.CHARMMTopology___str__(self)
9181 """__repr__(CHARMMTopology self) -> std::string"""
9182 return _IMP_atom.CHARMMTopology___repr__(self)
9185 return _object_cast_to_CHARMMTopology(o)
9186 get_from = staticmethod(get_from)
9188 CHARMMTopology_swigregister = _IMP_atom.CHARMMTopology_swigregister
9189 CHARMMTopology_swigregister(CHARMMTopology)
9192 """Proxy of C++ IMP::atom::CHARMMStereochemistryRestraint class"""
9193 __swig_setmethods__ = {}
9194 for _s
in [
IMP.kernel.Restraint]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9195 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMStereochemistryRestraint, name, value)
9196 __swig_getmethods__ = {}
9197 for _s
in [
IMP.kernel.Restraint]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9198 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMStereochemistryRestraint, name)
9199 def __init__(self, *args):
9200 """__init__(IMP::atom::CHARMMStereochemistryRestraint self, Hierarchy h, CHARMMTopology topology) -> CHARMMStereochemistryRestraint"""
9201 this = _IMP_atom.new_CHARMMStereochemistryRestraint(*args)
9202 try: self.this.append(this)
9203 except: self.this = this
9204 def get_pair_filter(self):
9205 """get_pair_filter(CHARMMStereochemistryRestraint self) -> StereochemistryPairFilter"""
9206 return _IMP_atom.CHARMMStereochemistryRestraint_get_pair_filter(self)
9208 def do_get_inputs(self):
9209 """do_get_inputs(CHARMMStereochemistryRestraint self) -> IMP::kernel::ModelObjectsTemp"""
9210 return _IMP_atom.CHARMMStereochemistryRestraint_do_get_inputs(self)
9212 def get_version_info(self):
9213 """get_version_info(CHARMMStereochemistryRestraint self) -> VersionInfo"""
9214 return _IMP_atom.CHARMMStereochemistryRestraint_get_version_info(self)
9216 __swig_destroy__ = _IMP_atom.delete_CHARMMStereochemistryRestraint
9217 __del__ =
lambda self :
None;
9219 """__str__(CHARMMStereochemistryRestraint self) -> std::string"""
9220 return _IMP_atom.CHARMMStereochemistryRestraint___str__(self)
9223 """__repr__(CHARMMStereochemistryRestraint self) -> std::string"""
9224 return _IMP_atom.CHARMMStereochemistryRestraint___repr__(self)
9227 return _object_cast_to_CHARMMStereochemistryRestraint(o)
9228 get_from = staticmethod(get_from)
9230 CHARMMStereochemistryRestraint_swigregister = _IMP_atom.CHARMMStereochemistryRestraint_swigregister
9231 CHARMMStereochemistryRestraint_swigregister(CHARMMStereochemistryRestraint)
9236 add_bonds(Hierarchy d, ForceFieldParameters ffp=IMP::atom::get_all_atom_CHARMM_parameters())
9237 add_bonds(Hierarchy d)
9239 return _IMP_atom.add_bonds(*args)
9243 add_radii(Hierarchy d, ForceFieldParameters ffp=IMP::atom::get_all_atom_CHARMM_parameters(),
9244 FloatKey radius_key=FloatKey("radius"))
9245 add_radii(Hierarchy d, ForceFieldParameters ffp=IMP::atom::get_all_atom_CHARMM_parameters())
9246 add_radii(Hierarchy d)
9248 return _IMP_atom.add_radii(*args)
9249 ALBER = _IMP_atom.ALBER
9250 HARPAZ = _IMP_atom.HARPAZ
9251 ANDERSSON = _IMP_atom.ANDERSSON
9252 TSAI = _IMP_atom.TSAI
9253 QUILLIN = _IMP_atom.QUILLIN
9254 SQUIRE = _IMP_atom.SQUIRE
9257 """get_protein_density_from_reference(IMP::atom::ProteinDensityReference densityReference) -> double"""
9258 return _IMP_atom.get_protein_density_from_reference(*args)
9262 get_volume_from_mass(double m, IMP::atom::ProteinDensityReference ref=ALBER) -> double
9263 get_volume_from_mass(double m) -> double
9265 return _IMP_atom.get_volume_from_mass(*args)
9269 get_mass_from_volume(double v, IMP::atom::ProteinDensityReference ref=ALBER) -> double
9270 get_mass_from_volume(double v) -> double
9272 return _IMP_atom.get_mass_from_volume(*args)
9275 """get_mass_from_number_of_residues(unsigned int num_aa) -> double"""
9276 return _IMP_atom.get_mass_from_number_of_residues(*args)
9279 """get_volume_from_residue_type(ResidueType rt) -> double"""
9280 return _IMP_atom.get_volume_from_residue_type(*args)
9283 """get_molarity(double n, double volume) -> double"""
9284 return _IMP_atom.get_molarity(*args)
9287 """get_kd(double na, double nb, double nab, double volume) -> double"""
9288 return _IMP_atom.get_kd(*args)
9291 """get_einstein_diffusion_coefficient(double r) -> double"""
9292 return _IMP_atom.get_einstein_diffusion_coefficient(*args)
9295 """get_einstein_rotational_diffusion_coefficient(double r) -> double"""
9296 return _IMP_atom.get_einstein_rotational_diffusion_coefficient(*args)
9300 get_diffusion_length(double D, double t) -> double
9301 get_diffusion_length(double D, double force, double t, double temp=273) -> double
9302 get_diffusion_length(double D, double force, double t) -> double
9304 return _IMP_atom.get_diffusion_length(*args)
9307 """get_diffusion_angle(double D, double dtfs) -> double"""
9308 return _IMP_atom.get_diffusion_angle(*args)
9311 """get_diffusion_coefficient(IMP::algebra::Vector3Ds const & displacements, double dt) -> double"""
9312 return _IMP_atom.get_diffusion_coefficient(*args)
9315 """get_rotational_diffusion_coefficient(IMP::algebra::Rotation3Ds const & displacements, double dt) -> double"""
9316 return _IMP_atom.get_rotational_diffusion_coefficient(*args)
9318 """Proxy of C++ IMP::atom::EzRestraint class"""
9319 __swig_setmethods__ = {}
9320 for _s
in [
IMP.kernel.Restraint]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9321 __setattr__ =
lambda self, name, value: _swig_setattr(self, EzRestraint, name, value)
9322 __swig_getmethods__ = {}
9323 for _s
in [
IMP.kernel.Restraint]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9324 __getattr__ =
lambda self, name: _swig_getattr(self, EzRestraint, name)
9325 def __init__(self, *args):
9326 """__init__(IMP::atom::EzRestraint self, IMP::kernel::Particles ps) -> EzRestraint"""
9327 this = _IMP_atom.new_EzRestraint(*args)
9328 try: self.this.append(this)
9329 except: self.this = this
9330 def get_version_info(self):
9331 """get_version_info(EzRestraint self) -> VersionInfo"""
9332 return _IMP_atom.EzRestraint_get_version_info(self)
9334 __swig_destroy__ = _IMP_atom.delete_EzRestraint
9335 __del__ =
lambda self :
None;
9337 """__str__(EzRestraint self) -> std::string"""
9338 return _IMP_atom.EzRestraint___str__(self)
9341 """__repr__(EzRestraint self) -> std::string"""
9342 return _IMP_atom.EzRestraint___repr__(self)
9345 return _object_cast_to_EzRestraint(o)
9346 get_from = staticmethod(get_from)
9348 EzRestraint_swigregister = _IMP_atom.EzRestraint_swigregister
9349 EzRestraint_swigregister(EzRestraint)
9354 create_protein(Model m, std::string name, double resolution, int number_of_residues, int first_residue_index=0,
9355 double volume=-1, bool ismol=True) -> Hierarchy
9356 create_protein(Model m, std::string name, double resolution, int number_of_residues, int first_residue_index=0,
9357 double volume=-1) -> Hierarchy
9358 create_protein(Model m, std::string name, double resolution, int number_of_residues, int first_residue_index=0) -> Hierarchy
9359 create_protein(Model m, std::string name, double resolution, int number_of_residues) -> Hierarchy
9360 create_protein(Model m, std::string name, double resolution, IMP::Ints const domain_boundaries) -> Hierarchy
9362 return _IMP_atom.create_protein(*args)
9366 create_simplified_along_backbone(Hierarchy input, int num_res, bool keep_detailed=False) -> Hierarchy
9367 create_simplified_along_backbone(Hierarchy input, int num_res) -> Hierarchy
9368 create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments, bool keep_detailed=False) -> Hierarchy
9369 create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments) -> Hierarchy
9371 return _IMP_atom.create_simplified_along_backbone(*args)
9373 def get_molecule_name(*args):
9374 """get_molecule_name(Hierarchy h) -> std::string"""
9375 return _IMP_atom.get_molecule_name(*args)
9377 def get_residue_indexes(*args):
9378 """get_residue_indexes(Hierarchy h) -> IMP::Ints"""
9379 return _IMP_atom.get_residue_indexes(*args)
9381 def get_residue_type(*args):
9383 get_residue_type(char c) -> ResidueType
9384 get_residue_type(Hierarchy h) -> ResidueType
9386 return _IMP_atom.get_residue_type(*args)
9388 def get_chain_id(*args):
9389 """get_chain_id(Hierarchy h) -> int"""
9390 return _IMP_atom.get_chain_id(*args)
9392 def get_atom_type(*args):
9393 """get_atom_type(Hierarchy h) -> AtomType"""
9394 return _IMP_atom.get_atom_type(*args)
9396 def get_domain_name(*args):
9397 """get_domain_name(Hierarchy h) -> std::string"""
9398 return _IMP_atom.get_domain_name(*args)
9400 def get_copy_index(*args):
9401 """get_copy_index(Hierarchy h) -> int"""
9402 return _IMP_atom.get_copy_index(*args)
9406 create_excluded_volume_restraint(IMP::atom::Selections const & s) -> Restraint
9407 create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs, double resolution=-1) -> Restraint
9408 create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs) -> Restraint
9410 return _IMP_atom.create_excluded_volume_restraint(*args)
9414 setup_as_approximation(Particle h, IMP::kernel::ParticlesTemp const & other, double resolution=-1)
9415 setup_as_approximation(Particle h, IMP::kernel::ParticlesTemp const & other)
9416 setup_as_approximation(Hierarchy h, double resolution=-1)
9417 setup_as_approximation(Hierarchy h)
9419 return _IMP_atom.setup_as_approximation(*args)
9422 """transform(Hierarchy h, Transformation3D tr)"""
9423 return _IMP_atom.transform(*args)
9424 class _HierarchyTreeVertexIndex(_object):
9425 """Proxy of C++ IMP::atom::HierarchyTreeVertexIndex class"""
9426 __swig_setmethods__ = {}
9427 __setattr__ =
lambda self, name, value: _swig_setattr(self, _HierarchyTreeVertexIndex, name, value)
9428 __swig_getmethods__ = {}
9429 __getattr__ =
lambda self, name: _swig_getattr(self, _HierarchyTreeVertexIndex, name)
9430 __repr__ = _swig_repr
9432 """__init__(IMP::atom::HierarchyTreeVertexIndex self) -> _HierarchyTreeVertexIndex"""
9433 this = _IMP_atom.new__HierarchyTreeVertexIndex()
9434 try: self.this.append(this)
9435 except: self.this = this
9436 __swig_destroy__ = _IMP_atom.delete__HierarchyTreeVertexIndex
9437 __del__ =
lambda self :
None;
9438 _HierarchyTreeVertexIndex_swigregister = _IMP_atom._HierarchyTreeVertexIndex_swigregister
9439 _HierarchyTreeVertexIndex_swigregister(_HierarchyTreeVertexIndex)
9442 def show_as_graphviz(*args):
9443 """show_as_graphviz(IMP::atom::HierarchyTree const & name, TextOutput out)"""
9444 return _IMP_atom.show_as_graphviz(*args)
9446 def get_vertex_index(*args):
9447 """get_vertex_index(IMP::atom::HierarchyTree const & g) -> _HierarchyTreeVertexIndex"""
9448 return _IMP_atom.get_vertex_index(*args)
9451 """get_hierarchy_tree(Hierarchy h) -> IMP::atom::HierarchyTree"""
9452 return _IMP_atom.get_hierarchy_tree(*args)
9454 """Proxy of C++ IMP::atom::HierarchyGeometry class"""
9455 __swig_setmethods__ = {}
9457 __setattr__ =
lambda self, name, value: _swig_setattr(self, HierarchyGeometry, name, value)
9458 __swig_getmethods__ = {}
9460 __getattr__ =
lambda self, name: _swig_getattr(self, HierarchyGeometry, name)
9461 def __init__(self, *args):
9463 __init__(IMP::atom::HierarchyGeometry self, Hierarchy d, double resolution=-1) -> HierarchyGeometry
9464 __init__(IMP::atom::HierarchyGeometry self, Hierarchy d) -> HierarchyGeometry
9466 this = _IMP_atom.new_HierarchyGeometry(*args)
9467 try: self.this.append(this)
9468 except: self.this = this
9469 def get_version_info(self):
9470 """get_version_info(HierarchyGeometry self) -> VersionInfo"""
9471 return _IMP_atom.HierarchyGeometry_get_version_info(self)
9473 __swig_destroy__ = _IMP_atom.delete_HierarchyGeometry
9474 __del__ =
lambda self :
None;
9476 """__str__(HierarchyGeometry self) -> std::string"""
9477 return _IMP_atom.HierarchyGeometry___str__(self)
9480 """__repr__(HierarchyGeometry self) -> std::string"""
9481 return _IMP_atom.HierarchyGeometry___repr__(self)
9484 return _object_cast_to_HierarchyGeometry(o)
9485 get_from = staticmethod(get_from)
9487 HierarchyGeometry_swigregister = _IMP_atom.HierarchyGeometry_swigregister
9488 HierarchyGeometry_swigregister(HierarchyGeometry)
9491 """Proxy of C++ IMP::atom::HierarchiesGeometry class"""
9492 __swig_setmethods__ = {}
9494 __setattr__ =
lambda self, name, value: _swig_setattr(self, HierarchiesGeometry, name, value)
9495 __swig_getmethods__ = {}
9497 __getattr__ =
lambda self, name: _swig_getattr(self, HierarchiesGeometry, name)
9498 def __init__(self, *args):
9500 __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc, double resolution=-1) -> HierarchiesGeometry
9501 __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc) -> HierarchiesGeometry
9503 this = _IMP_atom.new_HierarchiesGeometry(*args)
9504 try: self.this.append(this)
9505 except: self.this = this
9506 def get_version_info(self):
9507 """get_version_info(HierarchiesGeometry self) -> VersionInfo"""
9508 return _IMP_atom.HierarchiesGeometry_get_version_info(self)
9510 __swig_destroy__ = _IMP_atom.delete_HierarchiesGeometry
9511 __del__ =
lambda self :
None;
9513 """__str__(HierarchiesGeometry self) -> std::string"""
9514 return _IMP_atom.HierarchiesGeometry___str__(self)
9517 """__repr__(HierarchiesGeometry self) -> std::string"""
9518 return _IMP_atom.HierarchiesGeometry___repr__(self)
9521 return _object_cast_to_HierarchiesGeometry(o)
9522 get_from = staticmethod(get_from)
9524 HierarchiesGeometry_swigregister = _IMP_atom.HierarchiesGeometry_swigregister
9525 HierarchiesGeometry_swigregister(HierarchiesGeometry)
9527 class DopePairScore(_ADopeBase):
9528 """Proxy of C++ IMP::atom::DopePairScore class"""
9529 __swig_setmethods__ = {}
9530 for _s
in [_ADopeBase]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9531 __setattr__ =
lambda self, name, value: _swig_setattr(self, DopePairScore, name, value)
9532 __swig_getmethods__ = {}
9533 for _s
in [_ADopeBase]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9534 __getattr__ =
lambda self, name: _swig_getattr(self, DopePairScore, name)
9535 def __init__(self, *args):
9537 __init__(IMP::atom::DopePairScore self, double threshold=std::numeric_limits< double >::max()) -> DopePairScore
9538 __init__(IMP::atom::DopePairScore self) -> DopePairScore
9539 __init__(IMP::atom::DopePairScore self, double threshold, TextInput data_file) -> DopePairScore
9541 this = _IMP_atom.new_DopePairScore(*args)
9542 try: self.this.append(this)
9543 except: self.this = this
9545 """__str__(DopePairScore self) -> std::string"""
9546 return _IMP_atom.DopePairScore___str__(self)
9549 """__repr__(DopePairScore self) -> std::string"""
9550 return _IMP_atom.DopePairScore___repr__(self)
9553 return _object_cast_to_DopePairScore(o)
9554 get_from = staticmethod(get_from)
9556 __swig_destroy__ = _IMP_atom.delete_DopePairScore
9557 __del__ =
lambda self :
None;
9558 DopePairScore_swigregister = _IMP_atom.DopePairScore_swigregister
9559 DopePairScore_swigregister(DopePairScore)
9563 """add_dope_score_data(Hierarchy h)"""
9564 return _IMP_atom.add_dope_score_data(*args)
9566 """Proxy of C++ IMP::atom::SameResiduePairFilter class"""
9567 __swig_setmethods__ = {}
9569 __setattr__ =
lambda self, name, value: _swig_setattr(self, SameResiduePairFilter, name, value)
9570 __swig_getmethods__ = {}
9572 __getattr__ =
lambda self, name: _swig_getattr(self, SameResiduePairFilter, name)
9574 """__init__(IMP::atom::SameResiduePairFilter self) -> SameResiduePairFilter"""
9575 this = _IMP_atom.new_SameResiduePairFilter()
9576 try: self.this.append(this)
9577 except: self.this = this
9578 def do_get_inputs(self, *args):
9579 """do_get_inputs(SameResiduePairFilter self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
9580 return _IMP_atom.SameResiduePairFilter_do_get_inputs(self, *args)
9582 def get_value(self, *args):
9584 get_value(SameResiduePairFilter self, IMP::kernel::ParticlePair const & a) -> int
9585 get_value(SameResiduePairFilter self, IMP::kernel::ParticlePairsTemp const & o) -> IMP::Ints
9587 return _IMP_atom.SameResiduePairFilter_get_value(self, *args)
9589 def get_value_index(self, *args):
9591 get_value_index(SameResiduePairFilter self, Model m, IMP::kernel::ParticleIndexPair const & p) -> int
9592 get_value_index(SameResiduePairFilter self, Model m, IMP::kernel::ParticleIndexPairs const & o) -> IMP::Ints
9594 return _IMP_atom.SameResiduePairFilter_get_value_index(self, *args)
9596 def get_version_info(self):
9597 """get_version_info(SameResiduePairFilter self) -> VersionInfo"""
9598 return _IMP_atom.SameResiduePairFilter_get_version_info(self)
9600 __swig_destroy__ = _IMP_atom.delete_SameResiduePairFilter
9601 __del__ =
lambda self :
None;
9603 """__str__(SameResiduePairFilter self) -> std::string"""
9604 return _IMP_atom.SameResiduePairFilter___str__(self)
9607 """__repr__(SameResiduePairFilter self) -> std::string"""
9608 return _IMP_atom.SameResiduePairFilter___repr__(self)
9611 return _object_cast_to_SameResiduePairFilter(o)
9612 get_from = staticmethod(get_from)
9614 SameResiduePairFilter_swigregister = _IMP_atom.SameResiduePairFilter_swigregister
9615 SameResiduePairFilter_swigregister(SameResiduePairFilter)
9618 """Proxy of C++ IMP::atom::RemoveRigidMotionOptimizerState class"""
9619 __swig_setmethods__ = {}
9621 __setattr__ =
lambda self, name, value: _swig_setattr(self, RemoveRigidMotionOptimizerState, name, value)
9622 __swig_getmethods__ = {}
9624 __getattr__ =
lambda self, name: _swig_getattr(self, RemoveRigidMotionOptimizerState, name)
9625 def __init__(self, *args):
9627 __init__(IMP::atom::RemoveRigidMotionOptimizerState self, IMP::kernel::ParticlesTemp const & pis, unsigned int skip_steps) -> RemoveRigidMotionOptimizerState
9628 __init__(IMP::atom::RemoveRigidMotionOptimizerState self, Model m, _ParticleIndexesAdaptor pis) -> RemoveRigidMotionOptimizerState
9630 this = _IMP_atom.new_RemoveRigidMotionOptimizerState(*args)
9631 try: self.this.append(this)
9632 except: self.this = this
9633 def set_particles(self, *args):
9634 """set_particles(RemoveRigidMotionOptimizerState self, IMP::kernel::Particles const & pis)"""
9635 return _IMP_atom.RemoveRigidMotionOptimizerState_set_particles(self, *args)
9637 def remove_rigid_motion(self):
9638 """remove_rigid_motion(RemoveRigidMotionOptimizerState self)"""
9639 return _IMP_atom.RemoveRigidMotionOptimizerState_remove_rigid_motion(self)
9641 def get_version_info(self):
9642 """get_version_info(RemoveRigidMotionOptimizerState self) -> VersionInfo"""
9643 return _IMP_atom.RemoveRigidMotionOptimizerState_get_version_info(self)
9645 __swig_destroy__ = _IMP_atom.delete_RemoveRigidMotionOptimizerState
9646 __del__ =
lambda self :
None;
9648 """__str__(RemoveRigidMotionOptimizerState self) -> std::string"""
9649 return _IMP_atom.RemoveRigidMotionOptimizerState___str__(self)
9652 """__repr__(RemoveRigidMotionOptimizerState self) -> std::string"""
9653 return _IMP_atom.RemoveRigidMotionOptimizerState___repr__(self)
9656 return _object_cast_to_RemoveRigidMotionOptimizerState(o)
9657 get_from = staticmethod(get_from)
9659 RemoveRigidMotionOptimizerState_swigregister = _IMP_atom.RemoveRigidMotionOptimizerState_swigregister
9660 RemoveRigidMotionOptimizerState_swigregister(RemoveRigidMotionOptimizerState)
9663 """Proxy of C++ IMP::atom::BerendsenThermostatOptimizerState class"""
9664 __swig_setmethods__ = {}
9666 __setattr__ =
lambda self, name, value: _swig_setattr(self, BerendsenThermostatOptimizerState, name, value)
9667 __swig_getmethods__ = {}
9669 __getattr__ =
lambda self, name: _swig_getattr(self, BerendsenThermostatOptimizerState, name)
9670 def __init__(self, *args):
9671 """__init__(IMP::atom::BerendsenThermostatOptimizerState self, IMP::kernel::Particles const & pis, double temperature, double tau) -> BerendsenThermostatOptimizerState"""
9672 this = _IMP_atom.new_BerendsenThermostatOptimizerState(*args)
9673 try: self.this.append(this)
9674 except: self.this = this
9675 def set_particles(self, *args):
9676 """set_particles(BerendsenThermostatOptimizerState self, IMP::kernel::Particles const & pis)"""
9677 return _IMP_atom.BerendsenThermostatOptimizerState_set_particles(self, *args)
9679 def get_temperature(self):
9680 """get_temperature(BerendsenThermostatOptimizerState self) -> double"""
9681 return _IMP_atom.BerendsenThermostatOptimizerState_get_temperature(self)
9684 """get_tau(BerendsenThermostatOptimizerState self) -> double"""
9685 return _IMP_atom.BerendsenThermostatOptimizerState_get_tau(self)
9687 def set_temperature(self, *args):
9688 """set_temperature(BerendsenThermostatOptimizerState self, double temperature)"""
9689 return _IMP_atom.BerendsenThermostatOptimizerState_set_temperature(self, *args)
9691 def set_tau(self, *args):
9692 """set_tau(BerendsenThermostatOptimizerState self, double tau)"""
9693 return _IMP_atom.BerendsenThermostatOptimizerState_set_tau(self, *args)
9695 def rescale_velocities(self):
9696 """rescale_velocities(BerendsenThermostatOptimizerState self)"""
9697 return _IMP_atom.BerendsenThermostatOptimizerState_rescale_velocities(self)
9699 def get_version_info(self):
9700 """get_version_info(BerendsenThermostatOptimizerState self) -> VersionInfo"""
9701 return _IMP_atom.BerendsenThermostatOptimizerState_get_version_info(self)
9703 __swig_destroy__ = _IMP_atom.delete_BerendsenThermostatOptimizerState
9704 __del__ =
lambda self :
None;
9706 """__str__(BerendsenThermostatOptimizerState self) -> std::string"""
9707 return _IMP_atom.BerendsenThermostatOptimizerState___str__(self)
9710 """__repr__(BerendsenThermostatOptimizerState self) -> std::string"""
9711 return _IMP_atom.BerendsenThermostatOptimizerState___repr__(self)
9714 return _object_cast_to_BerendsenThermostatOptimizerState(o)
9715 get_from = staticmethod(get_from)
9717 BerendsenThermostatOptimizerState_swigregister = _IMP_atom.BerendsenThermostatOptimizerState_swigregister
9718 BerendsenThermostatOptimizerState_swigregister(BerendsenThermostatOptimizerState)
9721 """Proxy of C++ IMP::atom::LangevinThermostatOptimizerState class"""
9722 __swig_setmethods__ = {}
9724 __setattr__ =
lambda self, name, value: _swig_setattr(self, LangevinThermostatOptimizerState, name, value)
9725 __swig_getmethods__ = {}
9727 __getattr__ =
lambda self, name: _swig_getattr(self, LangevinThermostatOptimizerState, name)
9728 def __init__(self, *args):
9730 __init__(IMP::atom::LangevinThermostatOptimizerState self, IMP::kernel::ParticlesTemp const & pis, double temperature, double gamma) -> LangevinThermostatOptimizerState
9731 __init__(IMP::atom::LangevinThermostatOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature, double gamma) -> LangevinThermostatOptimizerState
9733 this = _IMP_atom.new_LangevinThermostatOptimizerState(*args)
9734 try: self.this.append(this)
9735 except: self.this = this
9736 def set_particles(self, *args):
9737 """set_particles(LangevinThermostatOptimizerState self, IMP::kernel::Particles const & pis)"""
9738 return _IMP_atom.LangevinThermostatOptimizerState_set_particles(self, *args)
9740 def get_temperature(self):
9741 """get_temperature(LangevinThermostatOptimizerState self) -> double"""
9742 return _IMP_atom.LangevinThermostatOptimizerState_get_temperature(self)
9744 def get_gamma(self):
9745 """get_gamma(LangevinThermostatOptimizerState self) -> double"""
9746 return _IMP_atom.LangevinThermostatOptimizerState_get_gamma(self)
9748 def set_temperature(self, *args):
9749 """set_temperature(LangevinThermostatOptimizerState self, double temperature)"""
9750 return _IMP_atom.LangevinThermostatOptimizerState_set_temperature(self, *args)
9752 def set_gamma(self, *args):
9753 """set_gamma(LangevinThermostatOptimizerState self, double gamma)"""
9754 return _IMP_atom.LangevinThermostatOptimizerState_set_gamma(self, *args)
9756 def rescale_velocities(self):
9757 """rescale_velocities(LangevinThermostatOptimizerState self)"""
9758 return _IMP_atom.LangevinThermostatOptimizerState_rescale_velocities(self)
9760 def get_version_info(self):
9761 """get_version_info(LangevinThermostatOptimizerState self) -> VersionInfo"""
9762 return _IMP_atom.LangevinThermostatOptimizerState_get_version_info(self)
9764 __swig_destroy__ = _IMP_atom.delete_LangevinThermostatOptimizerState
9765 __del__ =
lambda self :
None;
9767 """__str__(LangevinThermostatOptimizerState self) -> std::string"""
9768 return _IMP_atom.LangevinThermostatOptimizerState___str__(self)
9771 """__repr__(LangevinThermostatOptimizerState self) -> std::string"""
9772 return _IMP_atom.LangevinThermostatOptimizerState___repr__(self)
9775 return _object_cast_to_LangevinThermostatOptimizerState(o)
9776 get_from = staticmethod(get_from)
9778 LangevinThermostatOptimizerState_swigregister = _IMP_atom.LangevinThermostatOptimizerState_swigregister
9779 LangevinThermostatOptimizerState_swigregister(LangevinThermostatOptimizerState)
9782 """Proxy of C++ IMP::atom::PDBSelector class"""
9783 __swig_setmethods__ = {}
9784 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9785 __setattr__ =
lambda self, name, value: _swig_setattr(self, PDBSelector, name, value)
9786 __swig_getmethods__ = {}
9787 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9788 __getattr__ =
lambda self, name: _swig_getattr(self, PDBSelector, name)
9789 def __init__(self, *args):
9790 """__init__(IMP::atom::PDBSelector self, std::string name) -> PDBSelector"""
9791 if self.__class__ == PDBSelector:
9795 this = _IMP_atom.new_PDBSelector(_self, *args)
9796 try: self.this.append(this)
9797 except: self.this = this
9798 if self.__class__ != PDBSelector:
9800 IMP.base._director_objects.register(self)
9804 def get_is_selected(self, *args):
9805 """get_is_selected(PDBSelector self, std::string const & pdb_line) -> bool"""
9806 return _IMP_atom.PDBSelector_get_is_selected(self, *args)
9808 __swig_destroy__ = _IMP_atom.delete_PDBSelector
9809 __del__ =
lambda self :
None;
9811 """__str__(PDBSelector self) -> std::string"""
9812 return _IMP_atom.PDBSelector___str__(self)
9815 """__repr__(PDBSelector self) -> std::string"""
9816 return _IMP_atom.PDBSelector___repr__(self)
9819 return _object_cast_to_PDBSelector(o)
9820 get_from = staticmethod(get_from)
9822 def get_type_name(self):
9823 return self.__class__.__name__
9824 def do_show(self, out):
9826 def get_version_info(self):
9827 if"IMP::atom" ==
"IMP":
9828 return VersionInfo(
"python",
"0")
9830 return IMP.VersionInfo(
"python",
"0")
9832 return _object_cast_to_PDBSelector(o)
9833 get_from = staticmethod(get_from)
9835 def __disown__(self):
9837 _IMP_atom.disown_PDBSelector(self)
9838 return weakref_proxy(self)
9839 PDBSelector_swigregister = _IMP_atom.PDBSelector_swigregister
9840 PDBSelector_swigregister(PDBSelector)
9842 class NonAlternativePDBSelector(PDBSelector):
9843 """Proxy of C++ IMP::atom::NonAlternativePDBSelector class"""
9844 __swig_setmethods__ = {}
9845 for _s
in [PDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9846 __setattr__ =
lambda self, name, value: _swig_setattr(self, NonAlternativePDBSelector, name, value)
9847 __swig_getmethods__ = {}
9848 for _s
in [PDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9849 __getattr__ =
lambda self, name: _swig_getattr(self, NonAlternativePDBSelector, name)
9850 def __init__(self, name="NonAlternativePDBSelector%1%"):
9852 __init__(IMP::atom::NonAlternativePDBSelector self, std::string name="NonAlternativePDBSelector%1%") -> NonAlternativePDBSelector
9853 __init__(IMP::atom::NonAlternativePDBSelector self) -> NonAlternativePDBSelector
9855 this = _IMP_atom.new_NonAlternativePDBSelector(name)
9856 try: self.this.append(this)
9857 except: self.this = this
9858 def get_version_info(self):
9859 """get_version_info(NonAlternativePDBSelector self) -> VersionInfo"""
9860 return _IMP_atom.NonAlternativePDBSelector_get_version_info(self)
9862 __swig_destroy__ = _IMP_atom.delete_NonAlternativePDBSelector
9863 __del__ =
lambda self :
None;
9865 """__str__(NonAlternativePDBSelector self) -> std::string"""
9866 return _IMP_atom.NonAlternativePDBSelector___str__(self)
9869 """__repr__(NonAlternativePDBSelector self) -> std::string"""
9870 return _IMP_atom.NonAlternativePDBSelector___repr__(self)
9873 return _object_cast_to_NonAlternativePDBSelector(o)
9874 get_from = staticmethod(get_from)
9876 NonAlternativePDBSelector_swigregister = _IMP_atom.NonAlternativePDBSelector_swigregister
9877 NonAlternativePDBSelector_swigregister(NonAlternativePDBSelector)
9879 class ATOMPDBSelector(NonAlternativePDBSelector):
9880 """Proxy of C++ IMP::atom::ATOMPDBSelector class"""
9881 __swig_setmethods__ = {}
9882 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9883 __setattr__ =
lambda self, name, value: _swig_setattr(self, ATOMPDBSelector, name, value)
9884 __swig_getmethods__ = {}
9885 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9886 __getattr__ =
lambda self, name: _swig_getattr(self, ATOMPDBSelector, name)
9887 def __init__(self, name="ATOMPDBSelector%1%"):
9889 __init__(IMP::atom::ATOMPDBSelector self, std::string name="ATOMPDBSelector%1%") -> ATOMPDBSelector
9890 __init__(IMP::atom::ATOMPDBSelector self) -> ATOMPDBSelector
9892 this = _IMP_atom.new_ATOMPDBSelector(name)
9893 try: self.this.append(this)
9894 except: self.this = this
9895 __swig_destroy__ = _IMP_atom.delete_ATOMPDBSelector
9896 __del__ =
lambda self :
None;
9898 """__str__(ATOMPDBSelector self) -> std::string"""
9899 return _IMP_atom.ATOMPDBSelector___str__(self)
9902 """__repr__(ATOMPDBSelector self) -> std::string"""
9903 return _IMP_atom.ATOMPDBSelector___repr__(self)
9906 return _object_cast_to_ATOMPDBSelector(o)
9907 get_from = staticmethod(get_from)
9909 ATOMPDBSelector_swigregister = _IMP_atom.ATOMPDBSelector_swigregister
9910 ATOMPDBSelector_swigregister(ATOMPDBSelector)
9912 class CAlphaPDBSelector(NonAlternativePDBSelector):
9913 """Proxy of C++ IMP::atom::CAlphaPDBSelector class"""
9914 __swig_setmethods__ = {}
9915 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9916 __setattr__ =
lambda self, name, value: _swig_setattr(self, CAlphaPDBSelector, name, value)
9917 __swig_getmethods__ = {}
9918 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9919 __getattr__ =
lambda self, name: _swig_getattr(self, CAlphaPDBSelector, name)
9920 def __init__(self, name="CAlphaPDBSelector%1%"):
9922 __init__(IMP::atom::CAlphaPDBSelector self, std::string name="CAlphaPDBSelector%1%") -> CAlphaPDBSelector
9923 __init__(IMP::atom::CAlphaPDBSelector self) -> CAlphaPDBSelector
9925 this = _IMP_atom.new_CAlphaPDBSelector(name)
9926 try: self.this.append(this)
9927 except: self.this = this
9928 __swig_destroy__ = _IMP_atom.delete_CAlphaPDBSelector
9929 __del__ =
lambda self :
None;
9931 """__str__(CAlphaPDBSelector self) -> std::string"""
9932 return _IMP_atom.CAlphaPDBSelector___str__(self)
9935 """__repr__(CAlphaPDBSelector self) -> std::string"""
9936 return _IMP_atom.CAlphaPDBSelector___repr__(self)
9939 return _object_cast_to_CAlphaPDBSelector(o)
9940 get_from = staticmethod(get_from)
9942 CAlphaPDBSelector_swigregister = _IMP_atom.CAlphaPDBSelector_swigregister
9943 CAlphaPDBSelector_swigregister(CAlphaPDBSelector)
9945 class CBetaPDBSelector(NonAlternativePDBSelector):
9946 """Proxy of C++ IMP::atom::CBetaPDBSelector class"""
9947 __swig_setmethods__ = {}
9948 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9949 __setattr__ =
lambda self, name, value: _swig_setattr(self, CBetaPDBSelector, name, value)
9950 __swig_getmethods__ = {}
9951 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9952 __getattr__ =
lambda self, name: _swig_getattr(self, CBetaPDBSelector, name)
9953 def __init__(self, name="CBetaPDBSelector%1%"):
9955 __init__(IMP::atom::CBetaPDBSelector self, std::string name="CBetaPDBSelector%1%") -> CBetaPDBSelector
9956 __init__(IMP::atom::CBetaPDBSelector self) -> CBetaPDBSelector
9958 this = _IMP_atom.new_CBetaPDBSelector(name)
9959 try: self.this.append(this)
9960 except: self.this = this
9961 __swig_destroy__ = _IMP_atom.delete_CBetaPDBSelector
9962 __del__ =
lambda self :
None;
9964 """__str__(CBetaPDBSelector self) -> std::string"""
9965 return _IMP_atom.CBetaPDBSelector___str__(self)
9968 """__repr__(CBetaPDBSelector self) -> std::string"""
9969 return _IMP_atom.CBetaPDBSelector___repr__(self)
9972 return _object_cast_to_CBetaPDBSelector(o)
9973 get_from = staticmethod(get_from)
9975 CBetaPDBSelector_swigregister = _IMP_atom.CBetaPDBSelector_swigregister
9976 CBetaPDBSelector_swigregister(CBetaPDBSelector)
9978 class CPDBSelector(NonAlternativePDBSelector):
9979 """Proxy of C++ IMP::atom::CPDBSelector class"""
9980 __swig_setmethods__ = {}
9981 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9982 __setattr__ =
lambda self, name, value: _swig_setattr(self, CPDBSelector, name, value)
9983 __swig_getmethods__ = {}
9984 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9985 __getattr__ =
lambda self, name: _swig_getattr(self, CPDBSelector, name)
9986 def __init__(self, name="CPDBSelector%1%"):
9988 __init__(IMP::atom::CPDBSelector self, std::string name="CPDBSelector%1%") -> CPDBSelector
9989 __init__(IMP::atom::CPDBSelector self) -> CPDBSelector
9991 this = _IMP_atom.new_CPDBSelector(name)
9992 try: self.this.append(this)
9993 except: self.this = this
9994 __swig_destroy__ = _IMP_atom.delete_CPDBSelector
9995 __del__ =
lambda self :
None;
9997 """__str__(CPDBSelector self) -> std::string"""
9998 return _IMP_atom.CPDBSelector___str__(self)
10000 def __repr__(self):
10001 """__repr__(CPDBSelector self) -> std::string"""
10002 return _IMP_atom.CPDBSelector___repr__(self)
10005 return _object_cast_to_CPDBSelector(o)
10006 get_from = staticmethod(get_from)
10008 CPDBSelector_swigregister = _IMP_atom.CPDBSelector_swigregister
10009 CPDBSelector_swigregister(CPDBSelector)
10011 class NPDBSelector(NonAlternativePDBSelector):
10012 """Proxy of C++ IMP::atom::NPDBSelector class"""
10013 __swig_setmethods__ = {}
10014 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10015 __setattr__ =
lambda self, name, value: _swig_setattr(self, NPDBSelector, name, value)
10016 __swig_getmethods__ = {}
10017 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10018 __getattr__ =
lambda self, name: _swig_getattr(self, NPDBSelector, name)
10019 def __init__(self, name="NPDBSelector%1%"):
10021 __init__(IMP::atom::NPDBSelector self, std::string name="NPDBSelector%1%") -> NPDBSelector
10022 __init__(IMP::atom::NPDBSelector self) -> NPDBSelector
10024 this = _IMP_atom.new_NPDBSelector(name)
10025 try: self.this.append(this)
10026 except: self.this = this
10027 __swig_destroy__ = _IMP_atom.delete_NPDBSelector
10028 __del__ =
lambda self :
None;
10030 """__str__(NPDBSelector self) -> std::string"""
10031 return _IMP_atom.NPDBSelector___str__(self)
10033 def __repr__(self):
10034 """__repr__(NPDBSelector self) -> std::string"""
10035 return _IMP_atom.NPDBSelector___repr__(self)
10038 return _object_cast_to_NPDBSelector(o)
10039 get_from = staticmethod(get_from)
10041 NPDBSelector_swigregister = _IMP_atom.NPDBSelector_swigregister
10042 NPDBSelector_swigregister(NPDBSelector)
10044 class AllPDBSelector(PDBSelector):
10045 """Proxy of C++ IMP::atom::AllPDBSelector class"""
10046 __swig_setmethods__ = {}
10047 for _s
in [PDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10048 __setattr__ =
lambda self, name, value: _swig_setattr(self, AllPDBSelector, name, value)
10049 __swig_getmethods__ = {}
10050 for _s
in [PDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10051 __getattr__ =
lambda self, name: _swig_getattr(self, AllPDBSelector, name)
10052 def __init__(self, name="AllPDBSelector%1%"):
10054 __init__(IMP::atom::AllPDBSelector self, std::string name="AllPDBSelector%1%") -> AllPDBSelector
10055 __init__(IMP::atom::AllPDBSelector self) -> AllPDBSelector
10057 this = _IMP_atom.new_AllPDBSelector(name)
10058 try: self.this.append(this)
10059 except: self.this = this
10060 def get_version_info(self):
10061 """get_version_info(AllPDBSelector self) -> VersionInfo"""
10062 return _IMP_atom.AllPDBSelector_get_version_info(self)
10064 __swig_destroy__ = _IMP_atom.delete_AllPDBSelector
10065 __del__ =
lambda self :
None;
10067 """__str__(AllPDBSelector self) -> std::string"""
10068 return _IMP_atom.AllPDBSelector___str__(self)
10070 def __repr__(self):
10071 """__repr__(AllPDBSelector self) -> std::string"""
10072 return _IMP_atom.AllPDBSelector___repr__(self)
10075 return _object_cast_to_AllPDBSelector(o)
10076 get_from = staticmethod(get_from)
10078 AllPDBSelector_swigregister = _IMP_atom.AllPDBSelector_swigregister
10079 AllPDBSelector_swigregister(AllPDBSelector)
10081 class ChainPDBSelector(NonAlternativePDBSelector):
10082 """Proxy of C++ IMP::atom::ChainPDBSelector class"""
10083 __swig_setmethods__ = {}
10084 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10085 __setattr__ =
lambda self, name, value: _swig_setattr(self, ChainPDBSelector, name, value)
10086 __swig_getmethods__ = {}
10087 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10088 __getattr__ =
lambda self, name: _swig_getattr(self, ChainPDBSelector, name)
10089 __swig_destroy__ = _IMP_atom.delete_ChainPDBSelector
10090 __del__ =
lambda self :
None;
10091 def __init__(self, *args):
10093 __init__(IMP::atom::ChainPDBSelector self, std::string const & chains, std::string name="ChainPDBSelector%1%") -> ChainPDBSelector
10094 __init__(IMP::atom::ChainPDBSelector self, std::string const & chains) -> ChainPDBSelector
10096 this = _IMP_atom.new_ChainPDBSelector(*args)
10097 try: self.this.append(this)
10098 except: self.this = this
10100 """__str__(ChainPDBSelector self) -> std::string"""
10101 return _IMP_atom.ChainPDBSelector___str__(self)
10103 def __repr__(self):
10104 """__repr__(ChainPDBSelector self) -> std::string"""
10105 return _IMP_atom.ChainPDBSelector___repr__(self)
10108 return _object_cast_to_ChainPDBSelector(o)
10109 get_from = staticmethod(get_from)
10111 ChainPDBSelector_swigregister = _IMP_atom.ChainPDBSelector_swigregister
10112 ChainPDBSelector_swigregister(ChainPDBSelector)
10114 class WaterPDBSelector(NonAlternativePDBSelector):
10115 """Proxy of C++ IMP::atom::WaterPDBSelector class"""
10116 __swig_setmethods__ = {}
10117 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10118 __setattr__ =
lambda self, name, value: _swig_setattr(self, WaterPDBSelector, name, value)
10119 __swig_getmethods__ = {}
10120 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10121 __getattr__ =
lambda self, name: _swig_getattr(self, WaterPDBSelector, name)
10122 def __init__(self, name="WaterPDBSelector%1%"):
10124 __init__(IMP::atom::WaterPDBSelector self, std::string name="WaterPDBSelector%1%") -> WaterPDBSelector
10125 __init__(IMP::atom::WaterPDBSelector self) -> WaterPDBSelector
10127 this = _IMP_atom.new_WaterPDBSelector(name)
10128 try: self.this.append(this)
10129 except: self.this = this
10130 __swig_destroy__ = _IMP_atom.delete_WaterPDBSelector
10131 __del__ =
lambda self :
None;
10133 """__str__(WaterPDBSelector self) -> std::string"""
10134 return _IMP_atom.WaterPDBSelector___str__(self)
10136 def __repr__(self):
10137 """__repr__(WaterPDBSelector self) -> std::string"""
10138 return _IMP_atom.WaterPDBSelector___repr__(self)
10141 return _object_cast_to_WaterPDBSelector(o)
10142 get_from = staticmethod(get_from)
10144 WaterPDBSelector_swigregister = _IMP_atom.WaterPDBSelector_swigregister
10145 WaterPDBSelector_swigregister(WaterPDBSelector)
10147 class HydrogenPDBSelector(NonAlternativePDBSelector):
10148 """Proxy of C++ IMP::atom::HydrogenPDBSelector class"""
10149 __swig_setmethods__ = {}
10150 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10151 __setattr__ =
lambda self, name, value: _swig_setattr(self, HydrogenPDBSelector, name, value)
10152 __swig_getmethods__ = {}
10153 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10154 __getattr__ =
lambda self, name: _swig_getattr(self, HydrogenPDBSelector, name)
10155 def __init__(self, name="HydrogenPDBSelector%1%"):
10157 __init__(IMP::atom::HydrogenPDBSelector self, std::string name="HydrogenPDBSelector%1%") -> HydrogenPDBSelector
10158 __init__(IMP::atom::HydrogenPDBSelector self) -> HydrogenPDBSelector
10160 this = _IMP_atom.new_HydrogenPDBSelector(name)
10161 try: self.this.append(this)
10162 except: self.this = this
10163 __swig_destroy__ = _IMP_atom.delete_HydrogenPDBSelector
10164 __del__ =
lambda self :
None;
10166 """__str__(HydrogenPDBSelector self) -> std::string"""
10167 return _IMP_atom.HydrogenPDBSelector___str__(self)
10169 def __repr__(self):
10170 """__repr__(HydrogenPDBSelector self) -> std::string"""
10171 return _IMP_atom.HydrogenPDBSelector___repr__(self)
10174 return _object_cast_to_HydrogenPDBSelector(o)
10175 get_from = staticmethod(get_from)
10177 HydrogenPDBSelector_swigregister = _IMP_atom.HydrogenPDBSelector_swigregister
10178 HydrogenPDBSelector_swigregister(HydrogenPDBSelector)
10180 class NonWaterNonHydrogenPDBSelector(NonAlternativePDBSelector):
10181 """Proxy of C++ IMP::atom::NonWaterNonHydrogenPDBSelector class"""
10182 __swig_setmethods__ = {}
10183 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10184 __setattr__ =
lambda self, name, value: _swig_setattr(self, NonWaterNonHydrogenPDBSelector, name, value)
10185 __swig_getmethods__ = {}
10186 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10187 __getattr__ =
lambda self, name: _swig_getattr(self, NonWaterNonHydrogenPDBSelector, name)
10188 __swig_destroy__ = _IMP_atom.delete_NonWaterNonHydrogenPDBSelector
10189 __del__ =
lambda self :
None;
10190 def __init__(self, *args):
10192 __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self, std::string name) -> NonWaterNonHydrogenPDBSelector
10193 __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self) -> NonWaterNonHydrogenPDBSelector
10195 this = _IMP_atom.new_NonWaterNonHydrogenPDBSelector(*args)
10196 try: self.this.append(this)
10197 except: self.this = this
10199 """__str__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
10200 return _IMP_atom.NonWaterNonHydrogenPDBSelector___str__(self)
10202 def __repr__(self):
10203 """__repr__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
10204 return _IMP_atom.NonWaterNonHydrogenPDBSelector___repr__(self)
10207 return _object_cast_to_NonWaterNonHydrogenPDBSelector(o)
10208 get_from = staticmethod(get_from)
10210 NonWaterNonHydrogenPDBSelector_swigregister = _IMP_atom.NonWaterNonHydrogenPDBSelector_swigregister
10211 NonWaterNonHydrogenPDBSelector_swigregister(NonWaterNonHydrogenPDBSelector)
10213 class NonWaterPDBSelector(NonAlternativePDBSelector):
10214 """Proxy of C++ IMP::atom::NonWaterPDBSelector class"""
10215 __swig_setmethods__ = {}
10216 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10217 __setattr__ =
lambda self, name, value: _swig_setattr(self, NonWaterPDBSelector, name, value)
10218 __swig_getmethods__ = {}
10219 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10220 __getattr__ =
lambda self, name: _swig_getattr(self, NonWaterPDBSelector, name)
10221 __swig_destroy__ = _IMP_atom.delete_NonWaterPDBSelector
10222 __del__ =
lambda self :
None;
10223 def __init__(self, *args):
10225 __init__(IMP::atom::NonWaterPDBSelector self, std::string name) -> NonWaterPDBSelector
10226 __init__(IMP::atom::NonWaterPDBSelector self) -> NonWaterPDBSelector
10228 this = _IMP_atom.new_NonWaterPDBSelector(*args)
10229 try: self.this.append(this)
10230 except: self.this = this
10232 """__str__(NonWaterPDBSelector self) -> std::string"""
10233 return _IMP_atom.NonWaterPDBSelector___str__(self)
10235 def __repr__(self):
10236 """__repr__(NonWaterPDBSelector self) -> std::string"""
10237 return _IMP_atom.NonWaterPDBSelector___repr__(self)
10240 return _object_cast_to_NonWaterPDBSelector(o)
10241 get_from = staticmethod(get_from)
10243 NonWaterPDBSelector_swigregister = _IMP_atom.NonWaterPDBSelector_swigregister
10244 NonWaterPDBSelector_swigregister(NonWaterPDBSelector)
10246 class BackbonePDBSelector(NonWaterNonHydrogenPDBSelector):
10247 """Proxy of C++ IMP::atom::BackbonePDBSelector class"""
10248 __swig_setmethods__ = {}
10249 for _s
in [NonWaterNonHydrogenPDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10250 __setattr__ =
lambda self, name, value: _swig_setattr(self, BackbonePDBSelector, name, value)
10251 __swig_getmethods__ = {}
10252 for _s
in [NonWaterNonHydrogenPDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10253 __getattr__ =
lambda self, name: _swig_getattr(self, BackbonePDBSelector, name)
10254 def __init__(self, name="BackbonePDBSelector%1%"):
10256 __init__(IMP::atom::BackbonePDBSelector self, std::string name="BackbonePDBSelector%1%") -> BackbonePDBSelector
10257 __init__(IMP::atom::BackbonePDBSelector self) -> BackbonePDBSelector
10259 this = _IMP_atom.new_BackbonePDBSelector(name)
10260 try: self.this.append(this)
10261 except: self.this = this
10262 __swig_destroy__ = _IMP_atom.delete_BackbonePDBSelector
10263 __del__ =
lambda self :
None;
10265 """__str__(BackbonePDBSelector self) -> std::string"""
10266 return _IMP_atom.BackbonePDBSelector___str__(self)
10268 def __repr__(self):
10269 """__repr__(BackbonePDBSelector self) -> std::string"""
10270 return _IMP_atom.BackbonePDBSelector___repr__(self)
10273 return _object_cast_to_BackbonePDBSelector(o)
10274 get_from = staticmethod(get_from)
10276 BackbonePDBSelector_swigregister = _IMP_atom.BackbonePDBSelector_swigregister
10277 BackbonePDBSelector_swigregister(BackbonePDBSelector)
10279 class PPDBSelector(NonAlternativePDBSelector):
10280 """Proxy of C++ IMP::atom::PPDBSelector class"""
10281 __swig_setmethods__ = {}
10282 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10283 __setattr__ =
lambda self, name, value: _swig_setattr(self, PPDBSelector, name, value)
10284 __swig_getmethods__ = {}
10285 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10286 __getattr__ =
lambda self, name: _swig_getattr(self, PPDBSelector, name)
10287 def __init__(self, name="PPDBSelector%1%"):
10289 __init__(IMP::atom::PPDBSelector self, std::string name="PPDBSelector%1%") -> PPDBSelector
10290 __init__(IMP::atom::PPDBSelector self) -> PPDBSelector
10292 this = _IMP_atom.new_PPDBSelector(name)
10293 try: self.this.append(this)
10294 except: self.this = this
10295 __swig_destroy__ = _IMP_atom.delete_PPDBSelector
10296 __del__ =
lambda self :
None;
10298 """__str__(PPDBSelector self) -> std::string"""
10299 return _IMP_atom.PPDBSelector___str__(self)
10301 def __repr__(self):
10302 """__repr__(PPDBSelector self) -> std::string"""
10303 return _IMP_atom.PPDBSelector___repr__(self)
10306 return _object_cast_to_PPDBSelector(o)
10307 get_from = staticmethod(get_from)
10309 PPDBSelector_swigregister = _IMP_atom.PPDBSelector_swigregister
10310 PPDBSelector_swigregister(PPDBSelector)
10312 class AndPDBSelector(PDBSelector):
10313 """Proxy of C++ IMP::atom::AndPDBSelector class"""
10314 __swig_setmethods__ = {}
10315 for _s
in [PDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10316 __setattr__ =
lambda self, name, value: _swig_setattr(self, AndPDBSelector, name, value)
10317 __swig_getmethods__ = {}
10318 for _s
in [PDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10319 __getattr__ =
lambda self, name: _swig_getattr(self, AndPDBSelector, name)
10320 def get_version_info(self):
10321 """get_version_info(AndPDBSelector self) -> VersionInfo"""
10322 return _IMP_atom.AndPDBSelector_get_version_info(self)
10324 __swig_destroy__ = _IMP_atom.delete_AndPDBSelector
10325 __del__ =
lambda self :
None;
10326 def __init__(self, *args):
10327 """__init__(IMP::atom::AndPDBSelector self, PDBSelector a, PDBSelector b) -> AndPDBSelector"""
10328 this = _IMP_atom.new_AndPDBSelector(*args)
10329 try: self.this.append(this)
10330 except: self.this = this
10332 """__str__(AndPDBSelector self) -> std::string"""
10333 return _IMP_atom.AndPDBSelector___str__(self)
10335 def __repr__(self):
10336 """__repr__(AndPDBSelector self) -> std::string"""
10337 return _IMP_atom.AndPDBSelector___repr__(self)
10340 return _object_cast_to_AndPDBSelector(o)
10341 get_from = staticmethod(get_from)
10343 AndPDBSelector_swigregister = _IMP_atom.AndPDBSelector_swigregister
10344 AndPDBSelector_swigregister(AndPDBSelector)
10346 class OrPDBSelector(PDBSelector):
10347 """Proxy of C++ IMP::atom::OrPDBSelector class"""
10348 __swig_setmethods__ = {}
10349 for _s
in [PDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10350 __setattr__ =
lambda self, name, value: _swig_setattr(self, OrPDBSelector, name, value)
10351 __swig_getmethods__ = {}
10352 for _s
in [PDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10353 __getattr__ =
lambda self, name: _swig_getattr(self, OrPDBSelector, name)
10354 def get_version_info(self):
10355 """get_version_info(OrPDBSelector self) -> VersionInfo"""
10356 return _IMP_atom.OrPDBSelector_get_version_info(self)
10358 __swig_destroy__ = _IMP_atom.delete_OrPDBSelector
10359 __del__ =
lambda self :
None;
10360 def __init__(self, *args):
10361 """__init__(IMP::atom::OrPDBSelector self, PDBSelector a, PDBSelector b) -> OrPDBSelector"""
10362 this = _IMP_atom.new_OrPDBSelector(*args)
10363 try: self.this.append(this)
10364 except: self.this = this
10366 """__str__(OrPDBSelector self) -> std::string"""
10367 return _IMP_atom.OrPDBSelector___str__(self)
10369 def __repr__(self):
10370 """__repr__(OrPDBSelector self) -> std::string"""
10371 return _IMP_atom.OrPDBSelector___repr__(self)
10374 return _object_cast_to_OrPDBSelector(o)
10375 get_from = staticmethod(get_from)
10377 OrPDBSelector_swigregister = _IMP_atom.OrPDBSelector_swigregister
10378 OrPDBSelector_swigregister(OrPDBSelector)
10380 class NotPDBSelector(PDBSelector):
10381 """Proxy of C++ IMP::atom::NotPDBSelector class"""
10382 __swig_setmethods__ = {}
10383 for _s
in [PDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10384 __setattr__ =
lambda self, name, value: _swig_setattr(self, NotPDBSelector, name, value)
10385 __swig_getmethods__ = {}
10386 for _s
in [PDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10387 __getattr__ =
lambda self, name: _swig_getattr(self, NotPDBSelector, name)
10388 def get_version_info(self):
10389 """get_version_info(NotPDBSelector self) -> VersionInfo"""
10390 return _IMP_atom.NotPDBSelector_get_version_info(self)
10392 __swig_destroy__ = _IMP_atom.delete_NotPDBSelector
10393 __del__ =
lambda self :
None;
10394 def __init__(self, *args):
10395 """__init__(IMP::atom::NotPDBSelector self, PDBSelector a) -> NotPDBSelector"""
10396 this = _IMP_atom.new_NotPDBSelector(*args)
10397 try: self.this.append(this)
10398 except: self.this = this
10400 """__str__(NotPDBSelector self) -> std::string"""
10401 return _IMP_atom.NotPDBSelector___str__(self)
10403 def __repr__(self):
10404 """__repr__(NotPDBSelector self) -> std::string"""
10405 return _IMP_atom.NotPDBSelector___repr__(self)
10408 return _object_cast_to_NotPDBSelector(o)
10409 get_from = staticmethod(get_from)
10411 NotPDBSelector_swigregister = _IMP_atom.NotPDBSelector_swigregister
10412 NotPDBSelector_swigregister(NotPDBSelector)
10415 def get_default_pdb_selector():
10416 """get_default_pdb_selector() -> PDBSelector"""
10417 return _IMP_atom.get_default_pdb_selector()
10421 read_pdb(TextInput input, Model model, PDBSelector selector=IMP::atom::get_default_pdb_selector(),
10422 bool select_first_model=True, bool no_radii=False) -> Hierarchy
10423 read_pdb(TextInput input, Model model, PDBSelector selector=IMP::atom::get_default_pdb_selector(),
10424 bool select_first_model=True) -> Hierarchy
10425 read_pdb(TextInput input, Model model, PDBSelector selector=IMP::atom::get_default_pdb_selector()) -> Hierarchy
10426 read_pdb(TextInput input, Model model) -> Hierarchy
10427 read_pdb(TextInput input, int model, Hierarchy h)
10429 return _IMP_atom.read_pdb(*args)
10433 read_multimodel_pdb(TextInput input, Model model, PDBSelector selector=IMP::atom::get_default_pdb_selector(),
10434 bool noradii=False) -> IMP::atom::Hierarchies
10435 read_multimodel_pdb(TextInput input, Model model, PDBSelector selector=IMP::atom::get_default_pdb_selector()) -> IMP::atom::Hierarchies
10436 read_multimodel_pdb(TextInput input, Model model) -> IMP::atom::Hierarchies
10438 return _IMP_atom.read_multimodel_pdb(*args)
10442 write_pdb(Selection mhd, TextOutput out, unsigned int model=1)
10443 write_pdb(Selection mhd, TextOutput out)
10445 return _IMP_atom.write_pdb(*args)
10449 write_pdb_of_c_alphas(Selection mhd, TextOutput out, unsigned int model=1)
10450 write_pdb_of_c_alphas(Selection mhd, TextOutput out)
10452 return _IMP_atom.write_pdb_of_c_alphas(*args)
10455 """write_multimodel_pdb(IMP::atom::Hierarchies const & mhd, TextOutput out)"""
10456 return _IMP_atom.write_multimodel_pdb(*args)
10458 def get_pdb_string(*args):
10460 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_C, ResidueType rt=ALA, char chain=' ', int res_index=1,
10461 char res_icode=' ', double occpancy=1.00, double tempFactor=0.00,
10462 IMP::atom::Element e=C) -> std::string
10463 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_C, ResidueType rt=ALA, char chain=' ', int res_index=1,
10464 char res_icode=' ', double occpancy=1.00, double tempFactor=0.00) -> std::string
10465 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_C, ResidueType rt=ALA, char chain=' ', int res_index=1,
10466 char res_icode=' ', double occpancy=1.00) -> std::string
10467 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_C, ResidueType rt=ALA, char chain=' ', int res_index=1,
10468 char res_icode=' ') -> std::string
10469 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_C, ResidueType rt=ALA, char chain=' ', int res_index=1) -> std::string
10470 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_C, ResidueType rt=ALA, char chain=' ') -> std::string
10471 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_C, ResidueType rt=ALA) -> std::string
10472 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_C) -> std::string
10473 get_pdb_string(Vector3D v, int index=-1) -> std::string
10474 get_pdb_string(Vector3D v) -> std::string
10476 return _IMP_atom.get_pdb_string(*args)
10478 def get_pdb_conect_record_string(*args):
10479 """get_pdb_conect_record_string(int arg1, int arg2) -> std::string"""
10480 return _IMP_atom.get_pdb_conect_record_string(*args)
10482 """Proxy of C++ IMP::atom::WritePDBOptimizerState class"""
10483 __swig_setmethods__ = {}
10485 __setattr__ =
lambda self, name, value: _swig_setattr(self, WritePDBOptimizerState, name, value)
10486 __swig_getmethods__ = {}
10488 __getattr__ =
lambda self, name: _swig_getattr(self, WritePDBOptimizerState, name)
10489 def __init__(self, *args):
10491 __init__(IMP::atom::WritePDBOptimizerState self, Model m, _ParticleIndexesAdaptor pis, std::string filename) -> WritePDBOptimizerState
10492 __init__(IMP::atom::WritePDBOptimizerState self, IMP::atom::Hierarchies const mh, std::string filename) -> WritePDBOptimizerState
10494 this = _IMP_atom.new_WritePDBOptimizerState(*args)
10495 try: self.this.append(this)
10496 except: self.this = this
10497 def get_version_info(self):
10498 """get_version_info(WritePDBOptimizerState self) -> VersionInfo"""
10499 return _IMP_atom.WritePDBOptimizerState_get_version_info(self)
10501 __swig_destroy__ = _IMP_atom.delete_WritePDBOptimizerState
10502 __del__ =
lambda self :
None;
10504 """__str__(WritePDBOptimizerState self) -> std::string"""
10505 return _IMP_atom.WritePDBOptimizerState___str__(self)
10507 def __repr__(self):
10508 """__repr__(WritePDBOptimizerState self) -> std::string"""
10509 return _IMP_atom.WritePDBOptimizerState___repr__(self)
10512 return _object_cast_to_WritePDBOptimizerState(o)
10513 get_from = staticmethod(get_from)
10515 WritePDBOptimizerState_swigregister = _IMP_atom.WritePDBOptimizerState_swigregister
10516 WritePDBOptimizerState_swigregister(WritePDBOptimizerState)
10520 """get_kt(double T) -> double"""
10521 return _IMP_atom.get_kt(*args)
10523 def show_molecular_hierarchy(*args):
10525 show_molecular_hierarchy(Hierarchy h, _ostream out=std::cout) -> _ostream
10526 show_molecular_hierarchy(Hierarchy h) -> _ostream
10528 return _IMP_atom.show_molecular_hierarchy(*args)
10529 class CHARMMBond(_object):
10530 """Proxy of C++ IMP::atom::CHARMMConnection<(2)> class"""
10531 __swig_setmethods__ = {}
10532 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMBond, name, value)
10533 __swig_getmethods__ = {}
10534 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMBond, name)
10535 __repr__ = _swig_repr
10536 def __init__(self, *args):
10537 """__init__(IMP::atom::CHARMMConnection<(2)> self, IMP::Strings const & atoms) -> CHARMMBond"""
10538 this = _IMP_atom.new_CHARMMBond(*args)
10539 try: self.this.append(this)
10540 except: self.this = this
10541 def get_endpoint(self, *args):
10542 """get_endpoint(CHARMMBond self, unsigned int i) -> CHARMMBondEndpoint"""
10543 return _IMP_atom.CHARMMBond_get_endpoint(self, *args)
10545 def get_contains_atom(self, *args):
10546 """get_contains_atom(CHARMMBond self, std::string name) -> bool"""
10547 return _IMP_atom.CHARMMBond_get_contains_atom(self, *args)
10549 def show(self, *args):
10551 show(CHARMMBond self, _ostream out=std::cout)
10552 show(CHARMMBond self)
10554 return _IMP_atom.CHARMMBond_show(self, *args)
10556 __swig_destroy__ = _IMP_atom.delete_CHARMMBond
10557 __del__ =
lambda self :
None;
10558 CHARMMBond_swigregister = _IMP_atom.CHARMMBond_swigregister
10559 CHARMMBond_swigregister(CHARMMBond)
10561 class CHARMMAngle(_object):
10562 """Proxy of C++ IMP::atom::CHARMMConnection<(3)> class"""
10563 __swig_setmethods__ = {}
10564 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMAngle, name, value)
10565 __swig_getmethods__ = {}
10566 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMAngle, name)
10567 __repr__ = _swig_repr
10568 def __init__(self, *args):
10569 """__init__(IMP::atom::CHARMMConnection<(3)> self, IMP::Strings const & atoms) -> CHARMMAngle"""
10570 this = _IMP_atom.new_CHARMMAngle(*args)
10571 try: self.this.append(this)
10572 except: self.this = this
10573 def get_endpoint(self, *args):
10574 """get_endpoint(CHARMMAngle self, unsigned int i) -> CHARMMBondEndpoint"""
10575 return _IMP_atom.CHARMMAngle_get_endpoint(self, *args)
10577 def get_contains_atom(self, *args):
10578 """get_contains_atom(CHARMMAngle self, std::string name) -> bool"""
10579 return _IMP_atom.CHARMMAngle_get_contains_atom(self, *args)
10581 def show(self, *args):
10583 show(CHARMMAngle self, _ostream out=std::cout)
10584 show(CHARMMAngle self)
10586 return _IMP_atom.CHARMMAngle_show(self, *args)
10588 __swig_destroy__ = _IMP_atom.delete_CHARMMAngle
10589 __del__ =
lambda self :
None;
10590 CHARMMAngle_swigregister = _IMP_atom.CHARMMAngle_swigregister
10591 CHARMMAngle_swigregister(CHARMMAngle)
10594 def _get_rmsd_cpp(*args):
10596 _get_rmsd_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m2,
10597 Transformation3D tr_for_second=IMP::algebra::get_identity_transformation_3d()) -> double
10598 _get_rmsd_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m2) -> double
10600 return _IMP_atom._get_rmsd_cpp(*args)
10602 def _get_native_overlap_cpp(*args):
10604 _get_native_overlap_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m2,
10605 double threshold) -> double
10607 return _IMP_atom._get_native_overlap_cpp(*args)
10609 def _get_drmsd_cpp(*args):
10610 """_get_drmsd_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m0, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1) -> double"""
10611 return _IMP_atom._get_drmsd_cpp(*args)
10613 def _get_drms_cpp(*args):
10614 """_get_drms_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m2) -> double"""
10615 return _IMP_atom._get_drms_cpp(*args)
10617 def _get_rigid_bodies_drms_cpp(*args):
10619 _get_rigid_bodies_drms_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m2,
10620 IMP::IntRanges const & ranges) -> double
10622 return _IMP_atom._get_rigid_bodies_drms_cpp(*args)
10624 va= [IMP.algebra.get_vector(x)
for x
in a]
10625 vb= [IMP.algebra.get_vector(x)
for x
in b]
10626 return _get_rmsd_cpp(va, vb)
10628 va= [IMP.algebra.get_vector(x)
for x
in a]
10629 vb= [IMP.algebra.get_vector(x)
for x
in b]
10630 return _get_native_overlap_cpp(va, vb, d)
10633 va= [IMP.algebra.get_vector(x)
for x
in a]
10634 vb= [IMP.algebra.get_vector(x)
for x
in b]
10635 return _get_drmsd_cpp(va, vb)
10638 va= [IMP.algebra.get_vector(x)
for x
in a]
10639 vb= [IMP.algebra.get_vector(x)
for x
in b]
10640 return _get_drms_cpp(va, vb)
10643 va= [IMP.algebra.get_vector(x)
for x
in a]
10644 vb= [IMP.algebra.get_vector(x)
for x
in b]
10646 return _get_rigid_bodies_drms_cpp(va, vb, ranges)
10650 def get_module_version():
10651 """get_module_version() -> std::string const"""
10652 return _IMP_atom.get_module_version()
10654 def get_example_path(*args):
10655 """get_example_path(std::string fname) -> std::string"""
10656 return _IMP_atom.get_example_path(*args)
10658 def get_data_path(*args):
10659 """get_data_path(std::string fname) -> std::string"""
10660 return _IMP_atom.get_data_path(*args)
10661 import _version_check
10662 _version_check.check_version(get_module_version())
A base class for geometry contained in particles.
AtomType add_atom_type(std::string name, Element e)
Create a new AtomType.
Hierarchies get_leaves(Hierarchy h)
double get_volume_from_residue_type(ResidueType rt)
Return an estimate for the volume of a given residue.
CHARMMParameters * get_heavy_atom_CHARMM_parameters()
Float get_secondary_structure_match_score(SecondaryStructureResidue ssr1, SecondaryStructureResidue ssr2)
double get_rigid_bodies_drms(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2, const IMP::IntRanges &ranges)
Chain get_chain(Hierarchy h)
Atoms get_phi_dihedral_atoms(Residue rd)
void write_pdb(const Selection &mhd, base::TextOutput out, unsigned int model=1)
double get_drms(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2)
double get_einstein_rotational_diffusion_coefficient(double r)
algebra::Sphere3D get_bounding_sphere(const Hierarchy &h)
kernel::ParticlesTemp get_order(const Subset &s, const SubsetFilterTables &sft)
void remove_charmm_untyped_atoms(Hierarchy hierarchy)
Remove any atom from the Hierarchy that does not have a CHARMM type.
Ints get_index(const kernel::ParticlesTemp &particles, const Subset &subset, const Subsets &excluded)
double get_protein_density_from_reference(ProteinDensityReference densityReference)
void setup_as_approximation(kernel::Particle *h, const kernel::ParticlesTemp &other)
double get_surface_area(const BoundingBoxD< 3 > &g)
double get_mass(const Selection &s)
Hierarchies read_multimodel_pdb(base::TextInput input, kernel::Model *model, PDBSelector *selector=)
double get_native_overlap(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2, double threshold)
Computes the native overlap between two sets of 3D points.
See IMP.container for more information.
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)
Hierarchy create_clone(Hierarchy d)
Clone the Hierarchy.
double get_drmsd(const Vector3DsOrXYZs0 &m0, const Vector3DsOrXYZs1 &m1)
Calculate the root mean square deviation between two sets of 3D points.
SecondaryStructureResidues setup_coarse_secondary_structure_residues(const kernel::Particles &ssr_ps, kernel::Model *mdl, int coarse_factor, int start_res_num, bool winner_takes_all_per_res=false)
Shared optimizer state that is invoked upon commitment of new coordinates.
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.
ParticlesTemp get_particles(kernel::Model *m, const ParticleIndexes &ps)
double get_mass_from_number_of_residues(unsigned int num_aa)
Estimate the mass of a protein from the number of amino acids.
See IMP.cgal for more information.
void set_check_level(CheckLevel tf)
Control runtime checks in the code.
Bonds get_internal_bonds(Hierarchy mhd)
Get the bonds internal to this tree.
See IMP.base for more information.
A shared container for Pairs.
void write_multimodel_pdb(const Hierarchies &mhd, base::TextOutput out)
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 to particles.
HierarchyTree get_hierarchy_tree(Hierarchy h)
Atoms get_charmm_untyped_atoms(Hierarchy hierarchy)
Get all atoms in the Hierarchy that do not have CHARMM types.
kernel::Restraint * create_distance_restraint(const Selection &n0, const Selection &n1, double x0, double k, std::string name="Distance%1%")
bool get_is_heterogen(Hierarchy h)
Return true if the piece of hierarchy should be classified as a heterogen.
char get_one_letter_code(ResidueType c)
double get_rmsd(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2, const IMP::algebra::Transformation3D &tr_for_second=IMP::algebra::get_identity_transformation_3d())
Calculate the root mean square deviation between two sets of 3D points.
Vector3Ds get_vertices(const BoundingBoxD< 3 > &bb)
Return a list of the 8 bounding points for the bounding box.
Atom get_atom(Residue rd, AtomType at)
Return a particle atom from the residue.
See IMP.score_functor for more information.
A base class for modifiers of ParticlesTemp.
kernel::Restraint * create_connectivity_restraint(const Selections &s, double k, std::string name="Connectivity%1%")
Bond create_custom_bond(Bonded a, Bonded b, Float length, Float stiffness=-1)
Connect the two wrapped particles by a custom bond.
double get_kd(double na, double nb, double nab, double volume)
Hierarchy read_pdb(base::TextInput input, kernel::Model *model, PDBSelector *selector=get_default_pdb_selector(), bool select_first_model=true)
double get_diffusion_angle(double D, double dtfs)
bool get_atom_type_exists(std::string name)
Return true if that atom type already exists.
double get_volume(const BoundingBoxD< D > &bb)
Hierarchy get_root(Hierarchy h)
Return the root of the hierarchy.
double get_rotational_diffusion_coefficient(const algebra::Rotation3Ds &displacements, double dt)
Hierarchy create_fragment(const Hierarchies &ps)
Create a fragment containing the specified nodes.
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)
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.
Atoms get_psi_dihedral_atoms(Residue rd)
void write_pdb_of_c_alphas(const Selection &mhd, base::TextOutput out, unsigned int model=1)
Write a hierarchy to a pdb as C_alpha atoms.
Bond create_bond(Bonded a, Bonded b, Int t)
Connect the two wrapped particles by a bond.
Hierarchies get_by_type(Hierarchy mhd, GetByType t)
void add_particles(RMF::FileHandle fh, const kernel::ParticlesTemp &hs)
See IMP.kernel for more information.
std::string show_graphviz(Graph g)
Hierarchy get_previous_residue(Residue rd)
A restraint is a term in an IMP ScoringFunction.
double get_molarity(double n, double volume)
boost::graph HierarchyTree
double get_radius_of_gyration(const Vector3Ds &ps)
Return the radius of gyration of a set of points.
Hierarchy read_mol2(base::TextInput mol2_file, kernel::Model *model, Mol2Selector *mol2sel=nullptr)
Create a hierarchy from a Mol2 file.
Hierarchy create_clone_one(Hierarchy d)
Clone the node in the Hierarchy.
A decorator for a particle with x,y,z coordinates.
void write_mol2(Hierarchy rhd, base::TextOutput file_name)
Write a lignand hierarchy as a mol2 file.
Abstract predicate function.
Common base class for heavy weight IMP objects.
Base class for all optimizers.
kernel::Restraint * create_internal_connectivity_restraint(const Selection &s, double k, std::string name="Connectivity%1%")
void destroy(Hierarchy d)
Delete the Hierarchy.
void add_protein_ligand_score_data(Hierarchy h)
SecondaryStructureResidue setup_coarse_secondary_structure_residue(const kernel::Particles &ssr_ps, kernel::Model *mdl, bool winner_takes_all_per_res=false)
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.
See IMP.core for more information.
See IMP.algebra for more information.
void show(Hierarchy h, std::ostream &out=std::cout)
Print out a molecular hierarchy.
Residue get_residue(Atom d, bool nothrow=false)
Return the Residue containing this atom.
kernel::Restraint * create_excluded_volume_restraint(const Hierarchies &hs, double resolution=-1)
void add_dope_score_data(atom::Hierarchy h)
Bond get_bond(Bonded a, Bonded b)
Get the bond between two particles.
FloatPair get_placement_score(const core::XYZs &source, const core::XYZs &target)
Measure the difference between two placements of the same set of points.
A decorator for helping deal with a hierarchy.
double get_maximum_time_step_estimate(BrownianDynamics *bd)
double get_diffusion_coefficient(const algebra::Vector3Ds &displacements, double dt)
void add_particle(RMF::FileHandle fh, kernel::Particle *hs)
See IMP.display for more information.
CheckLevel get_check_level()
Get the current audit mode.
IMP::core::RigidBody create_rigid_body(const Hierarchies &h, std::string name=std::string("created rigid body"))
Rigidify a molecule or collection of molecules.
Abstract class to implement hierarchical methods.
CHARMMParameters * get_all_atom_CHARMM_parameters()
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.
Hierarchy create_protein(kernel::Model *m, std::string name, double resolution, int number_of_residues, int first_residue_index=0, double volume=-1)
Create a coarse grained molecule.
Applies a PairScore to each Pair in a list.
Hierarchy get_next_residue(Residue rd)
void add_bonds(Hierarchy d, const ForceFieldParameters *ffp=get_all_atom_CHARMM_parameters())
double get_diffusion_length(double D, double t)
double get_einstein_diffusion_coefficient(double r)
BoundingBoxD< D > get_bounding_box(const BoundingBoxD< D > &g)
A decorator for a particle with x,y,z coordinates and a radius.