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:
72 def _swig_setattr_nondynamic_method(set):
73 def set_attr(self,name,value):
74 if (name ==
"thisown"):
return self.this.own(value)
75 if hasattr(self,name)
or (name ==
"this"):
78 raise AttributeError(
"You cannot add attributes to %s" % self)
84 weakref_proxy = weakref.proxy
86 weakref_proxy =
lambda x: x
89 class IMP_ATOM_SwigPyIterator(object):
90 """Proxy of C++ swig::IMP_ATOM_SwigPyIterator class"""
91 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
92 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined - class is abstract")
94 __swig_destroy__ = _IMP_atom.delete_IMP_ATOM_SwigPyIterator
95 __del__ =
lambda self :
None;
97 """value(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
98 return _IMP_atom.IMP_ATOM_SwigPyIterator_value(self)
102 incr(IMP_ATOM_SwigPyIterator self, size_t n=1) -> IMP_ATOM_SwigPyIterator
103 incr(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator
105 return _IMP_atom.IMP_ATOM_SwigPyIterator_incr(self, n)
109 decr(IMP_ATOM_SwigPyIterator self, size_t n=1) -> IMP_ATOM_SwigPyIterator
110 decr(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator
112 return _IMP_atom.IMP_ATOM_SwigPyIterator_decr(self, n)
114 def distance(self, *args):
115 """distance(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> ptrdiff_t"""
116 return _IMP_atom.IMP_ATOM_SwigPyIterator_distance(self, *args)
118 def equal(self, *args):
119 """equal(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
120 return _IMP_atom.IMP_ATOM_SwigPyIterator_equal(self, *args)
123 """copy(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator"""
124 return _IMP_atom.IMP_ATOM_SwigPyIterator_copy(self)
127 """next(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
128 return _IMP_atom.IMP_ATOM_SwigPyIterator_next(self)
131 """__next__(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
132 return _IMP_atom.IMP_ATOM_SwigPyIterator___next__(self)
135 """previous(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
136 return _IMP_atom.IMP_ATOM_SwigPyIterator_previous(self)
138 def advance(self, *args):
139 """advance(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
140 return _IMP_atom.IMP_ATOM_SwigPyIterator_advance(self, *args)
142 def __eq__(self, *args):
143 """__eq__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
144 return _IMP_atom.IMP_ATOM_SwigPyIterator___eq__(self, *args)
146 def __ne__(self, *args):
147 """__ne__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
148 return _IMP_atom.IMP_ATOM_SwigPyIterator___ne__(self, *args)
150 def __iadd__(self, *args):
151 """__iadd__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
152 return _IMP_atom.IMP_ATOM_SwigPyIterator___iadd__(self, *args)
154 def __isub__(self, *args):
155 """__isub__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
156 return _IMP_atom.IMP_ATOM_SwigPyIterator___isub__(self, *args)
158 def __add__(self, *args):
159 """__add__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
160 return _IMP_atom.IMP_ATOM_SwigPyIterator___add__(self, *args)
162 def __sub__(self, *args):
164 __sub__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator
165 __sub__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> ptrdiff_t
167 return _IMP_atom.IMP_ATOM_SwigPyIterator___sub__(self, *args)
169 def __iter__(self):
return self
170 IMP_ATOM_SwigPyIterator_swigregister = _IMP_atom.IMP_ATOM_SwigPyIterator_swigregister
171 IMP_ATOM_SwigPyIterator_swigregister(IMP_ATOM_SwigPyIterator)
178 IMP_DEBUG = _IMP_atom.IMP_DEBUG
179 IMP_RELEASE = _IMP_atom.IMP_RELEASE
180 IMP_SILENT = _IMP_atom.IMP_SILENT
181 IMP_PROGRESS = _IMP_atom.IMP_PROGRESS
182 IMP_TERSE = _IMP_atom.IMP_TERSE
183 IMP_VERBOSE = _IMP_atom.IMP_VERBOSE
184 IMP_MEMORY = _IMP_atom.IMP_MEMORY
185 IMP_NONE = _IMP_atom.IMP_NONE
186 IMP_USAGE = _IMP_atom.IMP_USAGE
187 IMP_INTERNAL = _IMP_atom.IMP_INTERNAL
188 IMP_BASE_HAS_LOG4CXX = _IMP_atom.IMP_BASE_HAS_LOG4CXX
189 IMP_COMPILER_HAS_AUTO = _IMP_atom.IMP_COMPILER_HAS_AUTO
190 IMP_COMPILER_HAS_DEBUG_VECTOR = _IMP_atom.IMP_COMPILER_HAS_DEBUG_VECTOR
191 IMP_BASE_HAS_BOOST_RANDOM = _IMP_atom.IMP_BASE_HAS_BOOST_RANDOM
192 IMP_BASE_HAS_GPERFTOOLS = _IMP_atom.IMP_BASE_HAS_GPERFTOOLS
193 IMP_BASE_HAS_TCMALLOC_HEAPCHECKER = _IMP_atom.IMP_BASE_HAS_TCMALLOC_HEAPCHECKER
194 IMP_BASE_HAS_TCMALLOC_HEAPPROFILER = _IMP_atom.IMP_BASE_HAS_TCMALLOC_HEAPPROFILER
195 IMPBASE_SHOW_WARNINGS = _IMP_atom.IMPBASE_SHOW_WARNINGS
197 class _DirectorObjects(object):
198 """@internal Simple class to keep references to director objects
199 to prevent premature deletion."""
202 def register(self, obj):
203 """Take a reference to a director object; will only work for
204 refcounted C++ classes"""
205 if hasattr(obj,
'get_ref_count'):
206 self._objects.append(obj)
208 """Only drop our reference and allow cleanup by Python if no other
209 Python references exist (we hold 3 references: one in self._objects,
210 one in x, and one in the argument list for getrefcount) *and* no
211 other C++ references exist (the Python object always holds one)"""
212 objs = [x
for x
in self._objects
if sys.getrefcount(x) > 3 \
213 or x.get_ref_count() > 1]
217 def get_object_count(self):
218 """Get number of director objects (useful for testing only)"""
219 return len(self._objects)
220 _director_objects = _DirectorObjects()
222 class _ostream(object):
223 """Proxy of C++ std::ostream class"""
224 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
225 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined")
226 __repr__ = _swig_repr
227 def write(self, *args):
228 """write(_ostream self, char const * osa_buf)"""
229 return _IMP_atom._ostream_write(self, *args)
231 _ostream_swigregister = _IMP_atom._ostream_swigregister
232 _ostream_swigregister(_ostream)
234 IMP_COMPILER_HAS_OVERRIDE = _IMP_atom.IMP_COMPILER_HAS_OVERRIDE
235 IMP_COMPILER_HAS_FINAL = _IMP_atom.IMP_COMPILER_HAS_FINAL
236 IMP_HAS_NOEXCEPT = _IMP_atom.IMP_HAS_NOEXCEPT
238 IMP_CGAL_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CGAL_HAS_BOOST_FILESYSTEM
239 IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS
240 IMP_CGAL_HAS_BOOST_RANDOM = _IMP_atom.IMP_CGAL_HAS_BOOST_RANDOM
241 IMP_CGAL_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CGAL_HAS_BOOST_SYSTEM
242 IMPCGAL_SHOW_WARNINGS = _IMP_atom.IMPCGAL_SHOW_WARNINGS
244 IMP_ALGEBRA_HAS_IMP_CGAL = _IMP_atom.IMP_ALGEBRA_HAS_IMP_CGAL
245 IMP_ALGEBRA_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_FILESYSTEM
246 IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS
247 IMP_ALGEBRA_HAS_BOOST_RANDOM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_RANDOM
248 IMP_ALGEBRA_HAS_BOOST_SYSTEM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_SYSTEM
249 IMP_ALGEBRA_HAS_CGAL = _IMP_atom.IMP_ALGEBRA_HAS_CGAL
250 IMP_ALGEBRA_HAS_ANN = _IMP_atom.IMP_ALGEBRA_HAS_ANN
251 IMPALGEBRA_SHOW_WARNINGS = _IMP_atom.IMPALGEBRA_SHOW_WARNINGS
253 IMP_KERNEL_HAS_IMP_CGAL = _IMP_atom.IMP_KERNEL_HAS_IMP_CGAL
254 IMP_KERNEL_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_KERNEL_HAS_BOOST_PROGRAMOPTIONS
255 IMP_KERNEL_HAS_BOOST_RANDOM = _IMP_atom.IMP_KERNEL_HAS_BOOST_RANDOM
256 IMP_KERNEL_HAS_BOOST_SYSTEM = _IMP_atom.IMP_KERNEL_HAS_BOOST_SYSTEM
257 IMP_KERNEL_HAS_CGAL = _IMP_atom.IMP_KERNEL_HAS_CGAL
258 IMPKERNEL_SHOW_WARNINGS = _IMP_atom.IMPKERNEL_SHOW_WARNINGS
260 IMP_DISPLAY_HAS_IMP_BASE = _IMP_atom.IMP_DISPLAY_HAS_IMP_BASE
261 IMP_DISPLAY_HAS_IMP_CGAL = _IMP_atom.IMP_DISPLAY_HAS_IMP_CGAL
262 IMP_DISPLAY_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_FILESYSTEM
263 IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS
264 IMP_DISPLAY_HAS_BOOST_RANDOM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_RANDOM
265 IMP_DISPLAY_HAS_BOOST_SYSTEM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_SYSTEM
266 IMP_DISPLAY_HAS_CGAL = _IMP_atom.IMP_DISPLAY_HAS_CGAL
267 IMPDISPLAY_SHOW_WARNINGS = _IMP_atom.IMPDISPLAY_SHOW_WARNINGS
269 IMP_SCORE_FUNCTOR_HAS_IMP_CGAL = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_IMP_CGAL
270 IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM
271 IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS
272 IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM
273 IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM
274 IMP_SCORE_FUNCTOR_HAS_CGAL = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_CGAL
275 IMP_SCORE_FUNCTOR_HAS_HDF5 = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_HDF5
276 IMPSCOREFUNCTOR_SHOW_WARNINGS = _IMP_atom.IMPSCOREFUNCTOR_SHOW_WARNINGS
278 IMP_CORE_HAS_IMP_BASE = _IMP_atom.IMP_CORE_HAS_IMP_BASE
279 IMP_CORE_HAS_IMP_CGAL = _IMP_atom.IMP_CORE_HAS_IMP_CGAL
280 IMP_CORE_HAS_IMP_KERNEL = _IMP_atom.IMP_CORE_HAS_IMP_KERNEL
281 IMP_CORE_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CORE_HAS_BOOST_FILESYSTEM
282 IMP_CORE_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CORE_HAS_BOOST_PROGRAMOPTIONS
283 IMP_CORE_HAS_BOOST_RANDOM = _IMP_atom.IMP_CORE_HAS_BOOST_RANDOM
284 IMP_CORE_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CORE_HAS_BOOST_SYSTEM
285 IMP_CORE_HAS_CGAL = _IMP_atom.IMP_CORE_HAS_CGAL
286 IMP_CORE_HAS_HDF5 = _IMP_atom.IMP_CORE_HAS_HDF5
287 IMPCORE_SHOW_WARNINGS = _IMP_atom.IMPCORE_SHOW_WARNINGS
289 IMP_CONTAINER_HAS_IMP_ALGEBRA = _IMP_atom.IMP_CONTAINER_HAS_IMP_ALGEBRA
290 IMP_CONTAINER_HAS_IMP_BASE = _IMP_atom.IMP_CONTAINER_HAS_IMP_BASE
291 IMP_CONTAINER_HAS_IMP_CGAL = _IMP_atom.IMP_CONTAINER_HAS_IMP_CGAL
292 IMP_CONTAINER_HAS_IMP_DISPLAY = _IMP_atom.IMP_CONTAINER_HAS_IMP_DISPLAY
293 IMP_CONTAINER_HAS_IMP_KERNEL = _IMP_atom.IMP_CONTAINER_HAS_IMP_KERNEL
294 IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR = _IMP_atom.IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR
295 IMP_CONTAINER_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_FILESYSTEM
296 IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS
297 IMP_CONTAINER_HAS_BOOST_RANDOM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_RANDOM
298 IMP_CONTAINER_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_SYSTEM
299 IMP_CONTAINER_HAS_CGAL = _IMP_atom.IMP_CONTAINER_HAS_CGAL
300 IMP_CONTAINER_HAS_HDF5 = _IMP_atom.IMP_CONTAINER_HAS_HDF5
301 IMPCONTAINER_SHOW_WARNINGS = _IMP_atom.IMPCONTAINER_SHOW_WARNINGS
303 IMP_ATOM_HAS_IMP_BASE = _IMP_atom.IMP_ATOM_HAS_IMP_BASE
304 IMP_ATOM_HAS_IMP_CGAL = _IMP_atom.IMP_ATOM_HAS_IMP_CGAL
305 IMP_ATOM_HAS_IMP_KERNEL = _IMP_atom.IMP_ATOM_HAS_IMP_KERNEL
306 IMP_ATOM_HAS_IMP_SCORE_FUNCTOR = _IMP_atom.IMP_ATOM_HAS_IMP_SCORE_FUNCTOR
307 IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS
308 IMP_ATOM_HAS_BOOST_RANDOM = _IMP_atom.IMP_ATOM_HAS_BOOST_RANDOM
309 IMP_ATOM_HAS_BOOST_REGEX = _IMP_atom.IMP_ATOM_HAS_BOOST_REGEX
310 IMP_ATOM_HAS_BOOST_SYSTEM = _IMP_atom.IMP_ATOM_HAS_BOOST_SYSTEM
311 IMP_ATOM_HAS_CGAL = _IMP_atom.IMP_ATOM_HAS_CGAL
312 IMP_ATOM_HAS_HDF5 = _IMP_atom.IMP_ATOM_HAS_HDF5
313 IMPATOM_SHOW_WARNINGS = _IMP_atom.IMPATOM_SHOW_WARNINGS
314 IMP_ATOM_TYPE_INDEX = _IMP_atom.IMP_ATOM_TYPE_INDEX
315 IMP_RESIDUE_TYPE_INDEX = _IMP_atom.IMP_RESIDUE_TYPE_INDEX
316 IMP_HIERARCHY_TYPE_INDEX = _IMP_atom.IMP_HIERARCHY_TYPE_INDEX
318 """Proxy of C++ IMP::base::internal::BoostDigraph<(IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex)> class"""
319 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
320 __repr__ = _swig_repr
322 """__init__(IMP::base::internal::BoostDigraph<(IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex)> self) -> HierarchyTree"""
323 this = _IMP_atom.new_HierarchyTree()
324 try: self.this.append(this)
325 except: self.this = this
327 """get_graph(HierarchyTree self) -> IMP::atom::HierarchyTree const &"""
328 return _IMP_atom.HierarchyTree_get_graph(self)
331 """get_vertices(HierarchyTree self) -> IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptors"""
332 return _IMP_atom.HierarchyTree_get_vertices(self)
334 def get_vertex_name(self, *args):
335 """get_vertex_name(HierarchyTree self, IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor i) -> Hierarchy"""
336 return _IMP_atom.HierarchyTree_get_vertex_name(self, *args)
338 def get_in_neighbors(self, *args):
339 """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"""
340 return _IMP_atom.HierarchyTree_get_in_neighbors(self, *args)
342 def get_out_neighbors(self, *args):
343 """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"""
344 return _IMP_atom.HierarchyTree_get_out_neighbors(self, *args)
348 show_graphviz(HierarchyTree self, _ostream out=std::cout)
349 show_graphviz(HierarchyTree self)
351 return _IMP_atom.HierarchyTree_show_graphviz(self, *args)
353 def get_graphviz_string(self):
354 """get_graphviz_string(HierarchyTree self) -> std::string"""
355 return _IMP_atom.HierarchyTree_get_graphviz_string(self)
357 def add_edge(self, *args):
359 add_edge(HierarchyTree self, IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v0,
360 IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v1)
362 return _IMP_atom.HierarchyTree_add_edge(self, *args)
364 def add_vertex(self, *args):
365 """add_vertex(HierarchyTree self, Hierarchy l) -> IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor"""
366 return _IMP_atom.HierarchyTree_add_vertex(self, *args)
368 def remove_vertex(self, *args):
369 """remove_vertex(HierarchyTree self, IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor l)"""
370 return _IMP_atom.HierarchyTree_remove_vertex(self, *args)
372 __swig_destroy__ = _IMP_atom.delete_HierarchyTree
373 __del__ =
lambda self :
None;
374 HierarchyTree_swigregister = _IMP_atom.HierarchyTree_swigregister
375 HierarchyTree_swigregister(HierarchyTree)
377 _value_types.append(
"HierarchyTree")
379 _object_types.append(
"PDBSelector")
382 def _object_cast_to_PDBSelector(*args):
383 """_object_cast_to_PDBSelector(Object o) -> PDBSelector"""
384 return _IMP_atom._object_cast_to_PDBSelector(*args)
386 return [Angle(x)
for x
in l]
387 _plural_types.append(
"Angles")
389 _value_types.append(
"Angle")
392 return [Atom(x)
for x
in l]
393 _plural_types.append(
"Atoms")
395 _value_types.append(
"Atom")
398 return [Bond(x)
for x
in l]
399 _plural_types.append(
"Bonds")
401 _value_types.append(
"Bond")
404 return [Bonded(x)
for x
in l]
405 _plural_types.append(
"Bondeds")
407 _value_types.append(
"Bonded")
409 def CHARMMAtomList(l=[]):
410 return [CHARMMAtom(x)
for x
in l]
411 _plural_types.append(
"CHARMMAtomList")
413 _value_types.append(
"CHARMMAtom")
416 return [Chain(x)
for x
in l]
417 _plural_types.append(
"Chains")
419 _value_types.append(
"Chain")
421 def CenterOfMasses(l=[]):
422 return [CenterOfMass(x)
for x
in l]
423 _plural_types.append(
"CenterOfMasses")
425 _value_types.append(
"CenterOfMass")
428 return [Charged(x)
for x
in l]
429 _plural_types.append(
"Chargeds")
431 _value_types.append(
"Charged")
433 def Diffusions(l=[]):
434 return [Diffusion(x)
for x
in l]
435 _plural_types.append(
"Diffusions")
437 _value_types.append(
"Diffusion")
439 def RigidBodyDiffusions(l=[]):
440 return [RigidBodyDiffusion(x)
for x
in l]
441 _plural_types.append(
"RigidBodyDiffusions")
443 _value_types.append(
"RigidBodyDiffusion")
446 return [Dihedral(x)
for x
in l]
447 _plural_types.append(
"Dihedrals")
449 _value_types.append(
"Dihedral")
452 return [Domain(x)
for x
in l]
453 _plural_types.append(
"Domains")
455 _value_types.append(
"Domain")
458 return [Fragment(x)
for x
in l]
459 _plural_types.append(
"Fragments")
461 _value_types.append(
"Fragment")
463 def Hierarchies(l=[]):
464 return [Hierarchy(x)
for x
in l]
465 _plural_types.append(
"Hierarchies")
467 _value_types.append(
"Hierarchy")
469 def LennardJonesList(l=[]):
470 return [LennardJones(x)
for x
in l]
471 _plural_types.append(
"LennardJonesList")
473 _value_types.append(
"LennardJones")
476 return [Mass(x)
for x
in l]
477 _plural_types.append(
"Masses")
479 _value_types.append(
"Mass")
481 def LinearVelocities(l=[]):
482 return [LinearVelocity(x)
for x
in l]
483 _plural_types.append(
"LinearVelocities")
485 _value_types.append(
"LinearVelocity")
487 def AngularVelocities(l=[]):
488 return [AngularVelocity(x)
for x
in l]
489 _plural_types.append(
"AngularVelocities")
491 _value_types.append(
"AngularVelocity")
494 return [Molecule(x)
for x
in l]
495 _plural_types.append(
"Molecules")
497 _value_types.append(
"Molecule")
500 return [Residue(x)
for x
in l]
501 _plural_types.append(
"Residues")
503 _value_types.append(
"Residue")
505 def Representations(l=[]):
506 return [Representation(x)
for x
in l]
507 _plural_types.append(
"Representations")
509 _value_types.append(
"Representation")
512 return [State(x)
for x
in l]
513 _plural_types.append(
"States")
515 _value_types.append(
"State")
518 return [Copy(x)
for x
in l]
519 _plural_types.append(
"Copies")
521 _value_types.append(
"Copy")
523 def SecondaryStructureResidues(l=[]):
524 return [SecondaryStructureResidue(x)
for x
in l]
525 _plural_types.append(
"SecondaryStructureResidues")
527 _value_types.append(
"SecondaryStructureResidue")
529 _object_types.append(
"Simulator")
532 def _object_cast_to_Simulator(*args):
533 """_object_cast_to_Simulator(Object o) -> Simulator"""
534 return _IMP_atom._object_cast_to_Simulator(*args)
535 _object_types.append(
"ATOMPDBSelector")
538 def _object_cast_to_ATOMPDBSelector(*args):
539 """_object_cast_to_ATOMPDBSelector(Object o) -> ATOMPDBSelector"""
540 return _IMP_atom._object_cast_to_ATOMPDBSelector(*args)
541 _object_types.append(
"AllMol2Selector")
544 def _object_cast_to_AllMol2Selector(*args):
545 """_object_cast_to_AllMol2Selector(Object o) -> AllMol2Selector"""
546 return _IMP_atom._object_cast_to_AllMol2Selector(*args)
547 _object_types.append(
"AllPDBSelector")
550 def _object_cast_to_AllPDBSelector(*args):
551 """_object_cast_to_AllPDBSelector(Object o) -> AllPDBSelector"""
552 return _IMP_atom._object_cast_to_AllPDBSelector(*args)
553 _object_types.append(
"AndPDBSelector")
556 def _object_cast_to_AndPDBSelector(*args):
557 """_object_cast_to_AndPDBSelector(Object o) -> AndPDBSelector"""
558 return _IMP_atom._object_cast_to_AndPDBSelector(*args)
559 _object_types.append(
"AngleSingletonScore")
562 def _object_cast_to_AngleSingletonScore(*args):
563 """_object_cast_to_AngleSingletonScore(Object o) -> AngleSingletonScore"""
564 return _IMP_atom._object_cast_to_AngleSingletonScore(*args)
565 _object_types.append(
"BondEndpointsRefiner")
568 def _object_cast_to_BondEndpointsRefiner(*args):
569 """_object_cast_to_BondEndpointsRefiner(Object o) -> BondEndpointsRefiner"""
570 return _IMP_atom._object_cast_to_BondEndpointsRefiner(*args)
571 _object_types.append(
"BondPairContainer")
574 def _object_cast_to_BondPairContainer(*args):
575 """_object_cast_to_BondPairContainer(Object o) -> BondPairContainer"""
576 return _IMP_atom._object_cast_to_BondPairContainer(*args)
577 _object_types.append(
"BondSingletonScore")
580 def _object_cast_to_BondSingletonScore(*args):
581 """_object_cast_to_BondSingletonScore(Object o) -> BondSingletonScore"""
582 return _IMP_atom._object_cast_to_BondSingletonScore(*args)
583 _object_types.append(
"BondedPairFilter")
586 def _object_cast_to_BondedPairFilter(*args):
587 """_object_cast_to_BondedPairFilter(Object o) -> BondedPairFilter"""
588 return _IMP_atom._object_cast_to_BondedPairFilter(*args)
589 _object_types.append(
"BrownianDynamics")
592 def _object_cast_to_BrownianDynamics(*args):
593 """_object_cast_to_BrownianDynamics(Object o) -> BrownianDynamics"""
594 return _IMP_atom._object_cast_to_BrownianDynamics(*args)
595 _object_types.append(
"CAlphaPDBSelector")
598 def _object_cast_to_CAlphaPDBSelector(*args):
599 """_object_cast_to_CAlphaPDBSelector(Object o) -> CAlphaPDBSelector"""
600 return _IMP_atom._object_cast_to_CAlphaPDBSelector(*args)
601 _object_types.append(
"CBetaPDBSelector")
604 def _object_cast_to_CBetaPDBSelector(*args):
605 """_object_cast_to_CBetaPDBSelector(Object o) -> CBetaPDBSelector"""
606 return _IMP_atom._object_cast_to_CBetaPDBSelector(*args)
607 _object_types.append(
"BackbonePDBSelector")
610 def _object_cast_to_BackbonePDBSelector(*args):
611 """_object_cast_to_BackbonePDBSelector(Object o) -> BackbonePDBSelector"""
612 return _IMP_atom._object_cast_to_BackbonePDBSelector(*args)
613 _object_types.append(
"CHARMMParameters")
616 def _object_cast_to_CHARMMParameters(*args):
617 """_object_cast_to_CHARMMParameters(Object o) -> CHARMMParameters"""
618 return _IMP_atom._object_cast_to_CHARMMParameters(*args)
619 _object_types.append(
"CHARMMResidueTopology")
622 def _object_cast_to_CHARMMResidueTopology(*args):
623 """_object_cast_to_CHARMMResidueTopology(Object o) -> CHARMMResidueTopology"""
624 return _IMP_atom._object_cast_to_CHARMMResidueTopology(*args)
625 _object_types.append(
"CHARMMSegmentTopology")
628 def _object_cast_to_CHARMMSegmentTopology(*args):
629 """_object_cast_to_CHARMMSegmentTopology(Object o) -> CHARMMSegmentTopology"""
630 return _IMP_atom._object_cast_to_CHARMMSegmentTopology(*args)
631 _object_types.append(
"CHARMMStereochemistryRestraint")
634 def _object_cast_to_CHARMMStereochemistryRestraint(*args):
635 """_object_cast_to_CHARMMStereochemistryRestraint(Object o) -> CHARMMStereochemistryRestraint"""
636 return _IMP_atom._object_cast_to_CHARMMStereochemistryRestraint(*args)
637 _object_types.append(
"CHARMMTopology")
640 def _object_cast_to_CHARMMTopology(*args):
641 """_object_cast_to_CHARMMTopology(Object o) -> CHARMMTopology"""
642 return _IMP_atom._object_cast_to_CHARMMTopology(*args)
643 _object_types.append(
"CPDBSelector")
646 def _object_cast_to_CPDBSelector(*args):
647 """_object_cast_to_CPDBSelector(Object o) -> CPDBSelector"""
648 return _IMP_atom._object_cast_to_CPDBSelector(*args)
649 _object_types.append(
"ChainPDBSelector")
652 def _object_cast_to_ChainPDBSelector(*args):
653 """_object_cast_to_ChainPDBSelector(Object o) -> ChainPDBSelector"""
654 return _IMP_atom._object_cast_to_ChainPDBSelector(*args)
655 _object_types.append(
"CoulombPairScore")
658 def _object_cast_to_CoulombPairScore(*args):
659 """_object_cast_to_CoulombPairScore(Object o) -> CoulombPairScore"""
660 return _IMP_atom._object_cast_to_CoulombPairScore(*args)
661 _object_types.append(
"CoverBond")
664 def _object_cast_to_CoverBond(*args):
665 """_object_cast_to_CoverBond(Object o) -> CoverBond"""
666 return _IMP_atom._object_cast_to_CoverBond(*args)
667 _object_types.append(
"DihedralSingletonScore")
670 def _object_cast_to_DihedralSingletonScore(*args):
671 """_object_cast_to_DihedralSingletonScore(Object o) -> DihedralSingletonScore"""
672 return _IMP_atom._object_cast_to_DihedralSingletonScore(*args)
673 _object_types.append(
"DopePairScore")
676 def _object_cast_to_DopePairScore(*args):
677 """_object_cast_to_DopePairScore(Object o) -> DopePairScore"""
678 return _IMP_atom._object_cast_to_DopePairScore(*args)
679 _object_types.append(
"OrientedSoapPairScore")
682 def _object_cast_to_OrientedSoapPairScore(*args):
683 """_object_cast_to_OrientedSoapPairScore(Object o) -> OrientedSoapPairScore"""
684 return _IMP_atom._object_cast_to_OrientedSoapPairScore(*args)
685 _object_types.append(
"EzRestraint")
688 def _object_cast_to_EzRestraint(*args):
689 """_object_cast_to_EzRestraint(Object o) -> EzRestraint"""
690 return _IMP_atom._object_cast_to_EzRestraint(*args)
691 _object_types.append(
"ForceFieldParameters")
694 def _object_cast_to_ForceFieldParameters(*args):
695 """_object_cast_to_ForceFieldParameters(Object o) -> ForceFieldParameters"""
696 return _IMP_atom._object_cast_to_ForceFieldParameters(*args)
697 _object_types.append(
"ForceSwitch")
700 def _object_cast_to_ForceSwitch(*args):
701 """_object_cast_to_ForceSwitch(Object o) -> ForceSwitch"""
702 return _IMP_atom._object_cast_to_ForceSwitch(*args)
703 _object_types.append(
"HydrogenPDBSelector")
706 def _object_cast_to_HydrogenPDBSelector(*args):
707 """_object_cast_to_HydrogenPDBSelector(Object o) -> HydrogenPDBSelector"""
708 return _IMP_atom._object_cast_to_HydrogenPDBSelector(*args)
709 _object_types.append(
"ImproperSingletonScore")
712 def _object_cast_to_ImproperSingletonScore(*args):
713 """_object_cast_to_ImproperSingletonScore(Object o) -> ImproperSingletonScore"""
714 return _IMP_atom._object_cast_to_ImproperSingletonScore(*args)
715 _object_types.append(
"LennardJonesPairScore")
718 def _object_cast_to_LennardJonesPairScore(*args):
719 """_object_cast_to_LennardJonesPairScore(Object o) -> LennardJonesPairScore"""
720 return _IMP_atom._object_cast_to_LennardJonesPairScore(*args)
721 _object_types.append(
"Mol2Selector")
724 def _object_cast_to_Mol2Selector(*args):
725 """_object_cast_to_Mol2Selector(Object o) -> Mol2Selector"""
726 return _IMP_atom._object_cast_to_Mol2Selector(*args)
727 _object_types.append(
"MolecularDynamics")
730 def _object_cast_to_MolecularDynamics(*args):
731 """_object_cast_to_MolecularDynamics(Object o) -> MolecularDynamics"""
732 return _IMP_atom._object_cast_to_MolecularDynamics(*args)
733 _object_types.append(
"NPDBSelector")
736 def _object_cast_to_NPDBSelector(*args):
737 """_object_cast_to_NPDBSelector(Object o) -> NPDBSelector"""
738 return _IMP_atom._object_cast_to_NPDBSelector(*args)
739 _object_types.append(
"NonAlternativePDBSelector")
742 def _object_cast_to_NonAlternativePDBSelector(*args):
743 """_object_cast_to_NonAlternativePDBSelector(Object o) -> NonAlternativePDBSelector"""
744 return _IMP_atom._object_cast_to_NonAlternativePDBSelector(*args)
745 _object_types.append(
"NonHydrogenMol2Selector")
748 def _object_cast_to_NonHydrogenMol2Selector(*args):
749 """_object_cast_to_NonHydrogenMol2Selector(Object o) -> NonHydrogenMol2Selector"""
750 return _IMP_atom._object_cast_to_NonHydrogenMol2Selector(*args)
751 _object_types.append(
"NonWaterNonHydrogenPDBSelector")
754 def _object_cast_to_NonWaterNonHydrogenPDBSelector(*args):
755 """_object_cast_to_NonWaterNonHydrogenPDBSelector(Object o) -> NonWaterNonHydrogenPDBSelector"""
756 return _IMP_atom._object_cast_to_NonWaterNonHydrogenPDBSelector(*args)
757 _object_types.append(
"NonWaterPDBSelector")
760 def _object_cast_to_NonWaterPDBSelector(*args):
761 """_object_cast_to_NonWaterPDBSelector(Object o) -> NonWaterPDBSelector"""
762 return _IMP_atom._object_cast_to_NonWaterPDBSelector(*args)
763 _object_types.append(
"NotPDBSelector")
766 def _object_cast_to_NotPDBSelector(*args):
767 """_object_cast_to_NotPDBSelector(Object o) -> NotPDBSelector"""
768 return _IMP_atom._object_cast_to_NotPDBSelector(*args)
769 _object_types.append(
"OrPDBSelector")
772 def _object_cast_to_OrPDBSelector(*args):
773 """_object_cast_to_OrPDBSelector(Object o) -> OrPDBSelector"""
774 return _IMP_atom._object_cast_to_OrPDBSelector(*args)
775 _object_types.append(
"PPDBSelector")
778 def _object_cast_to_PPDBSelector(*args):
779 """_object_cast_to_PPDBSelector(Object o) -> PPDBSelector"""
780 return _IMP_atom._object_cast_to_PPDBSelector(*args)
781 _object_types.append(
"ProteinLigandAtomPairScore")
784 def _object_cast_to_ProteinLigandAtomPairScore(*args):
785 """_object_cast_to_ProteinLigandAtomPairScore(Object o) -> ProteinLigandAtomPairScore"""
786 return _IMP_atom._object_cast_to_ProteinLigandAtomPairScore(*args)
787 _object_types.append(
"ProteinLigandRestraint")
790 def _object_cast_to_ProteinLigandRestraint(*args):
791 """_object_cast_to_ProteinLigandRestraint(Object o) -> ProteinLigandRestraint"""
792 return _IMP_atom._object_cast_to_ProteinLigandRestraint(*args)
793 _object_types.append(
"SameResiduePairFilter")
796 def _object_cast_to_SameResiduePairFilter(*args):
797 """_object_cast_to_SameResiduePairFilter(Object o) -> SameResiduePairFilter"""
798 return _IMP_atom._object_cast_to_SameResiduePairFilter(*args)
799 _object_types.append(
"SoapPairFilter")
802 def _object_cast_to_SoapPairFilter(*args):
803 """_object_cast_to_SoapPairFilter(Object o) -> SoapPairFilter"""
804 return _IMP_atom._object_cast_to_SoapPairFilter(*args)
805 _object_types.append(
"SmoothingFunction")
808 def _object_cast_to_SmoothingFunction(*args):
809 """_object_cast_to_SmoothingFunction(Object o) -> SmoothingFunction"""
810 return _IMP_atom._object_cast_to_SmoothingFunction(*args)
811 _object_types.append(
"StereochemistryPairFilter")
814 def _object_cast_to_StereochemistryPairFilter(*args):
815 """_object_cast_to_StereochemistryPairFilter(Object o) -> StereochemistryPairFilter"""
816 return _IMP_atom._object_cast_to_StereochemistryPairFilter(*args)
817 _object_types.append(
"VelocityScalingOptimizerState")
820 def _object_cast_to_VelocityScalingOptimizerState(*args):
821 """_object_cast_to_VelocityScalingOptimizerState(Object o) -> VelocityScalingOptimizerState"""
822 return _IMP_atom._object_cast_to_VelocityScalingOptimizerState(*args)
823 _object_types.append(
"WaterPDBSelector")
826 def _object_cast_to_WaterPDBSelector(*args):
827 """_object_cast_to_WaterPDBSelector(Object o) -> WaterPDBSelector"""
828 return _IMP_atom._object_cast_to_WaterPDBSelector(*args)
829 _object_types.append(
"WritePDBOptimizerState")
832 def _object_cast_to_WritePDBOptimizerState(*args):
833 """_object_cast_to_WritePDBOptimizerState(Object o) -> WritePDBOptimizerState"""
834 return _IMP_atom._object_cast_to_WritePDBOptimizerState(*args)
836 _plural_types.append(
"AtomTypes")
837 _value_types.append(
"AtomType")
839 CHARMMAtomTopologies=list
840 _plural_types.append(
"CHARMMAtomTopologies")
841 _value_types.append(
"CHARMMAtomTopology")
843 CHARMMBondEndpoints=list
844 _plural_types.append(
"CHARMMBondEndpoints")
845 _value_types.append(
"CHARMMBondEndpoint")
847 CHARMMBondParametersList=list
848 _plural_types.append(
"CHARMMBondParametersList")
849 _value_types.append(
"CHARMMBondParameters")
851 CHARMMDihedralParametersList=list
852 _plural_types.append(
"CHARMMDihedralParametersList")
853 _value_types.append(
"CHARMMDihedralParameters")
855 _object_types.append(
"CHARMMIdealResidueTopology")
858 def _object_cast_to_CHARMMIdealResidueTopology(*args):
859 """_object_cast_to_CHARMMIdealResidueTopology(Object o) -> CHARMMIdealResidueTopology"""
860 return _IMP_atom._object_cast_to_CHARMMIdealResidueTopology(*args)
861 CHARMMInternalCoordinates=list
862 _plural_types.append(
"CHARMMInternalCoordinates")
863 _value_types.append(
"CHARMMInternalCoordinate")
865 _object_types.append(
"CHARMMPatch")
868 def _object_cast_to_CHARMMPatch(*args):
869 """_object_cast_to_CHARMMPatch(Object o) -> CHARMMPatch"""
870 return _IMP_atom._object_cast_to_CHARMMPatch(*args)
871 _object_types.append(
"CHARMMResidueTopologyBase")
874 def _object_cast_to_CHARMMResidueTopologyBase(*args):
875 """_object_cast_to_CHARMMResidueTopologyBase(Object o) -> CHARMMResidueTopologyBase"""
876 return _IMP_atom._object_cast_to_CHARMMResidueTopologyBase(*args)
878 _plural_types.append(
"ResidueTypes")
879 _value_types.append(
"ResidueType")
882 _plural_types.append(
"Selections")
883 _value_types.append(
"Selection")
885 _object_types.append(
"RemoveRigidMotionOptimizerState")
888 def _object_cast_to_RemoveRigidMotionOptimizerState(*args):
889 """_object_cast_to_RemoveRigidMotionOptimizerState(Object o) -> RemoveRigidMotionOptimizerState"""
890 return _IMP_atom._object_cast_to_RemoveRigidMotionOptimizerState(*args)
891 _object_types.append(
"BerendsenThermostatOptimizerState")
894 def _object_cast_to_BerendsenThermostatOptimizerState(*args):
895 """_object_cast_to_BerendsenThermostatOptimizerState(Object o) -> BerendsenThermostatOptimizerState"""
896 return _IMP_atom._object_cast_to_BerendsenThermostatOptimizerState(*args)
897 _object_types.append(
"LangevinThermostatOptimizerState")
900 def _object_cast_to_LangevinThermostatOptimizerState(*args):
901 """_object_cast_to_LangevinThermostatOptimizerState(Object o) -> LangevinThermostatOptimizerState"""
902 return _IMP_atom._object_cast_to_LangevinThermostatOptimizerState(*args)
903 _object_types.append(
"SelectionGeometry")
906 def _object_cast_to_SelectionGeometry(*args):
907 """_object_cast_to_SelectionGeometry(Object o) -> SelectionGeometry"""
908 return _IMP_atom._object_cast_to_SelectionGeometry(*args)
909 _object_types.append(
"HierarchyGeometry")
912 def _object_cast_to_HierarchyGeometry(*args):
913 """_object_cast_to_HierarchyGeometry(Object o) -> HierarchyGeometry"""
914 return _IMP_atom._object_cast_to_HierarchyGeometry(*args)
915 _object_types.append(
"HierarchiesGeometry")
918 def _object_cast_to_HierarchiesGeometry(*args):
919 """_object_cast_to_HierarchiesGeometry(Object o) -> HierarchiesGeometry"""
920 return _IMP_atom._object_cast_to_HierarchiesGeometry(*args)
921 _object_types.append(
"BondGeometry")
924 def _object_cast_to_BondGeometry(*args):
925 """_object_cast_to_BondGeometry(Object o) -> BondGeometry"""
926 return _IMP_atom._object_cast_to_BondGeometry(*args)
927 _object_types.append(
"BondsGeometry")
930 def _object_cast_to_BondsGeometry(*args):
931 """_object_cast_to_BondsGeometry(Object o) -> BondsGeometry"""
932 return _IMP_atom._object_cast_to_BondsGeometry(*args)
934 _plural_types.append(
"CHARMMDihedrals")
935 _value_types.append(
"CHARMMDihedral")
938 _plural_types.append(
"CHARMMBonds")
939 _value_types.append(
"CHARMMBond")
942 _plural_types.append(
"CHARMMAngles")
943 _value_types.append(
"CHARMMAngle")
946 """Proxy of C++ IMP::atom::Bond class"""
947 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
948 def __init__(self, *args):
950 __init__(IMP::atom::Bond self) -> Bond
951 __init__(IMP::atom::Bond self, Model m, ::IMP::kernel::ParticleIndex id) -> Bond
952 __init__(IMP::atom::Bond self, _ParticleAdaptor d) -> Bond
954 this = _IMP_atom.new_Bond(*args)
955 try: self.this.append(this)
956 except: self.this = this
957 def show(self, *args):
959 show(Bond self, _ostream out=std::cout)
962 return _IMP_atom.Bond_show(self, *args)
964 def get_is_setup(*args):
966 get_is_setup(_ParticleAdaptor p) -> bool
967 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
969 return _IMP_atom.Bond_get_is_setup(*args)
971 get_is_setup = staticmethod(get_is_setup)
972 UNKNOWN = _IMP_atom.Bond_UNKNOWN
973 NONBIOLOGICAL = _IMP_atom.Bond_NONBIOLOGICAL
974 SINGLE = _IMP_atom.Bond_SINGLE
975 DOUBLE = _IMP_atom.Bond_DOUBLE
976 TRIPLE = _IMP_atom.Bond_TRIPLE
977 HYDROGEN = _IMP_atom.Bond_HYDROGEN
978 SALT = _IMP_atom.Bond_SALT
979 PEPTIDE = _IMP_atom.Bond_PEPTIDE
980 AMIDE = _IMP_atom.Bond_AMIDE
981 AROMATIC = _IMP_atom.Bond_AROMATIC
982 def get_bonded(self, *args):
983 """get_bonded(Bond self, unsigned int i) -> Bonded"""
984 return _IMP_atom.Bond_get_bonded(self, *args)
987 """get_type(Bond self) -> IMP::Int"""
988 return _IMP_atom.Bond_get_type(self)
990 def set_type(self, *args):
991 """set_type(Bond self, IMP::Int t)"""
992 return _IMP_atom.Bond_set_type(self, *args)
995 """get_order(Bond self) -> IMP::Int"""
996 return _IMP_atom.Bond_get_order(self)
998 def set_order(self, *args):
999 """set_order(Bond self, IMP::Int t)"""
1000 return _IMP_atom.Bond_set_order(self, *args)
1002 def get_length(self):
1003 """get_length(Bond self) -> IMP::Float"""
1004 return _IMP_atom.Bond_get_length(self)
1006 def set_length(self, *args):
1007 """set_length(Bond self, IMP::Float t)"""
1008 return _IMP_atom.Bond_set_length(self, *args)
1010 def get_stiffness(self):
1011 """get_stiffness(Bond self) -> IMP::Float"""
1012 return _IMP_atom.Bond_get_stiffness(self)
1014 def set_stiffness(self, *args):
1015 """set_stiffness(Bond self, IMP::Float t)"""
1016 return _IMP_atom.Bond_set_stiffness(self, *args)
1018 def get_length_key():
1019 """get_length_key() -> FloatKey"""
1020 return _IMP_atom.Bond_get_length_key()
1022 get_length_key = staticmethod(get_length_key)
1023 def add_attribute(self, *args):
1025 add_attribute(Bond self, FloatKey k, IMP::Float v, bool opt)
1026 add_attribute(Bond self, FloatKey a0, IMP::Float a1)
1027 add_attribute(Bond self, IntKey a0, IMP::Int a1)
1028 add_attribute(Bond self, StringKey a0, IMP::String a1)
1029 add_attribute(Bond self, ParticleIndexKey a0, Particle a1)
1030 add_attribute(Bond self, ObjectKey a0, Object a1)
1032 return _IMP_atom.Bond_add_attribute(self, *args)
1034 def get_value(self, *args):
1036 get_value(Bond self, FloatKey a0) -> IMP::Float
1037 get_value(Bond self, IntKey a0) -> IMP::Int
1038 get_value(Bond self, StringKey a0) -> IMP::String
1039 get_value(Bond self, ParticleIndexKey a0) -> Particle
1040 get_value(Bond self, ObjectKey a0) -> Object
1042 return _IMP_atom.Bond_get_value(self, *args)
1044 def set_value(self, *args):
1046 set_value(Bond self, FloatKey a0, IMP::Float a1)
1047 set_value(Bond self, IntKey a0, IMP::Int a1)
1048 set_value(Bond self, StringKey a0, IMP::String a1)
1049 set_value(Bond self, ParticleIndexKey a0, Particle a1)
1050 set_value(Bond self, ObjectKey a0, Object a1)
1052 return _IMP_atom.Bond_set_value(self, *args)
1054 def remove_attribute(self, *args):
1056 remove_attribute(Bond self, FloatKey a0)
1057 remove_attribute(Bond self, IntKey a0)
1058 remove_attribute(Bond self, StringKey a0)
1059 remove_attribute(Bond self, ParticleIndexKey a0)
1060 remove_attribute(Bond self, ObjectKey a0)
1062 return _IMP_atom.Bond_remove_attribute(self, *args)
1064 def has_attribute(self, *args):
1066 has_attribute(Bond self, FloatKey a0) -> bool
1067 has_attribute(Bond self, IntKey a0) -> bool
1068 has_attribute(Bond self, StringKey a0) -> bool
1069 has_attribute(Bond self, ParticleIndexKey a0) -> bool
1070 has_attribute(Bond self, ObjectKey a0) -> bool
1072 return _IMP_atom.Bond_has_attribute(self, *args)
1074 def get_derivative(self, *args):
1075 """get_derivative(Bond self, FloatKey a0) -> double"""
1076 return _IMP_atom.Bond_get_derivative(self, *args)
1079 """get_name(Bond self) -> std::string"""
1080 return _IMP_atom.Bond_get_name(self)
1082 def clear_caches(self):
1083 """clear_caches(Bond self)"""
1084 return _IMP_atom.Bond_clear_caches(self)
1086 def set_name(self, *args):
1087 """set_name(Bond self, std::string a0)"""
1088 return _IMP_atom.Bond_set_name(self, *args)
1091 """set_check_level(Bond self, IMP::base::CheckLevel a0)"""
1092 return _IMP_atom.Bond_set_check_level(self, *args)
1094 def add_to_derivative(self, *args):
1095 """add_to_derivative(Bond self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1096 return _IMP_atom.Bond_add_to_derivative(self, *args)
1098 def set_is_optimized(self, *args):
1099 """set_is_optimized(Bond self, FloatKey a0, bool a1)"""
1100 return _IMP_atom.Bond_set_is_optimized(self, *args)
1102 def get_is_optimized(self, *args):
1103 """get_is_optimized(Bond self, FloatKey a0) -> bool"""
1104 return _IMP_atom.Bond_get_is_optimized(self, *args)
1107 """get_check_level(Bond self) -> IMP::base::CheckLevel"""
1108 return _IMP_atom.Bond_get_check_level(self)
1110 def __eq__(self, *args):
1112 __eq__(Bond self, Bond o) -> bool
1113 __eq__(Bond self, Particle d) -> bool
1115 return _IMP_atom.Bond___eq__(self, *args)
1117 def __ne__(self, *args):
1119 __ne__(Bond self, Bond o) -> bool
1120 __ne__(Bond self, Particle d) -> bool
1122 return _IMP_atom.Bond___ne__(self, *args)
1124 def __le__(self, *args):
1126 __le__(Bond self, Bond o) -> bool
1127 __le__(Bond self, Particle d) -> bool
1129 return _IMP_atom.Bond___le__(self, *args)
1131 def __lt__(self, *args):
1133 __lt__(Bond self, Bond o) -> bool
1134 __lt__(Bond self, Particle d) -> bool
1136 return _IMP_atom.Bond___lt__(self, *args)
1138 def __ge__(self, *args):
1140 __ge__(Bond self, Bond o) -> bool
1141 __ge__(Bond self, Particle d) -> bool
1143 return _IMP_atom.Bond___ge__(self, *args)
1145 def __gt__(self, *args):
1147 __gt__(Bond self, Bond o) -> bool
1148 __gt__(Bond self, Particle d) -> bool
1150 return _IMP_atom.Bond___gt__(self, *args)
1153 """__hash__(Bond self) -> std::size_t"""
1154 return _IMP_atom.Bond___hash__(self)
1157 """__str__(Bond self) -> std::string"""
1158 return _IMP_atom.Bond___str__(self)
1161 """__repr__(Bond self) -> std::string"""
1162 return _IMP_atom.Bond___repr__(self)
1164 __swig_destroy__ = _IMP_atom.delete_Bond
1165 __del__ =
lambda self :
None;
1166 Bond_swigregister = _IMP_atom.Bond_swigregister
1167 Bond_swigregister(Bond)
1169 def Bond_get_is_setup(*args):
1171 get_is_setup(_ParticleAdaptor p) -> bool
1172 Bond_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
1174 return _IMP_atom.Bond_get_is_setup(*args)
1176 def Bond_get_length_key():
1177 """Bond_get_length_key() -> FloatKey"""
1178 return _IMP_atom.Bond_get_length_key()
1181 """Proxy of C++ IMP::atom::Bonded class"""
1182 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
1183 def __init__(self, *args):
1185 __init__(IMP::atom::Bonded self) -> Bonded
1186 __init__(IMP::atom::Bonded self, Model m, ::IMP::kernel::ParticleIndex id) -> Bonded
1187 __init__(IMP::atom::Bonded self, _ParticleAdaptor d) -> Bonded
1189 this = _IMP_atom.new_Bonded(*args)
1190 try: self.this.append(this)
1191 except: self.this = this
1192 def show(self, *args):
1194 show(Bonded self, _ostream out=std::cout)
1197 return _IMP_atom.Bonded_show(self, *args)
1199 def setup_particle(*args):
1201 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Bonded
1202 setup_particle(_ParticleAdaptor decorator) -> Bonded
1204 return _IMP_atom.Bonded_setup_particle(*args)
1206 setup_particle = staticmethod(setup_particle)
1207 def get_is_setup(*args):
1209 get_is_setup(_ParticleAdaptor p) -> bool
1210 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
1212 return _IMP_atom.Bonded_get_is_setup(*args)
1214 get_is_setup = staticmethod(get_is_setup)
1215 def get_number_of_bonds(self):
1216 """get_number_of_bonds(Bonded self) -> unsigned int"""
1217 return _IMP_atom.Bonded_get_number_of_bonds(self)
1219 def get_bond_indexes(self):
1220 """get_bond_indexes(Bonded self) -> IMP::kernel::ParticleIndexes"""
1221 return _IMP_atom.Bonded_get_bond_indexes(self)
1224 """get_bond(Bonded self, unsigned int i) -> Bond"""
1225 return _IMP_atom.Bonded_get_bond(self, *args)
1227 def get_bonded(self, *args):
1228 """get_bonded(Bonded self, unsigned int i) -> Bonded"""
1229 return _IMP_atom.Bonded_get_bonded(self, *args)
1231 def add_attribute(self, *args):
1233 add_attribute(Bonded self, FloatKey k, IMP::Float v, bool opt)
1234 add_attribute(Bonded self, FloatKey a0, IMP::Float a1)
1235 add_attribute(Bonded self, IntKey a0, IMP::Int a1)
1236 add_attribute(Bonded self, StringKey a0, IMP::String a1)
1237 add_attribute(Bonded self, ParticleIndexKey a0, Particle a1)
1238 add_attribute(Bonded self, ObjectKey a0, Object a1)
1240 return _IMP_atom.Bonded_add_attribute(self, *args)
1242 def get_value(self, *args):
1244 get_value(Bonded self, FloatKey a0) -> IMP::Float
1245 get_value(Bonded self, IntKey a0) -> IMP::Int
1246 get_value(Bonded self, StringKey a0) -> IMP::String
1247 get_value(Bonded self, ParticleIndexKey a0) -> Particle
1248 get_value(Bonded self, ObjectKey a0) -> Object
1250 return _IMP_atom.Bonded_get_value(self, *args)
1252 def set_value(self, *args):
1254 set_value(Bonded self, FloatKey a0, IMP::Float a1)
1255 set_value(Bonded self, IntKey a0, IMP::Int a1)
1256 set_value(Bonded self, StringKey a0, IMP::String a1)
1257 set_value(Bonded self, ParticleIndexKey a0, Particle a1)
1258 set_value(Bonded self, ObjectKey a0, Object a1)
1260 return _IMP_atom.Bonded_set_value(self, *args)
1262 def remove_attribute(self, *args):
1264 remove_attribute(Bonded self, FloatKey a0)
1265 remove_attribute(Bonded self, IntKey a0)
1266 remove_attribute(Bonded self, StringKey a0)
1267 remove_attribute(Bonded self, ParticleIndexKey a0)
1268 remove_attribute(Bonded self, ObjectKey a0)
1270 return _IMP_atom.Bonded_remove_attribute(self, *args)
1272 def has_attribute(self, *args):
1274 has_attribute(Bonded self, FloatKey a0) -> bool
1275 has_attribute(Bonded self, IntKey a0) -> bool
1276 has_attribute(Bonded self, StringKey a0) -> bool
1277 has_attribute(Bonded self, ParticleIndexKey a0) -> bool
1278 has_attribute(Bonded self, ObjectKey a0) -> bool
1280 return _IMP_atom.Bonded_has_attribute(self, *args)
1282 def get_derivative(self, *args):
1283 """get_derivative(Bonded self, FloatKey a0) -> double"""
1284 return _IMP_atom.Bonded_get_derivative(self, *args)
1287 """get_name(Bonded self) -> std::string"""
1288 return _IMP_atom.Bonded_get_name(self)
1290 def clear_caches(self):
1291 """clear_caches(Bonded self)"""
1292 return _IMP_atom.Bonded_clear_caches(self)
1294 def set_name(self, *args):
1295 """set_name(Bonded self, std::string a0)"""
1296 return _IMP_atom.Bonded_set_name(self, *args)
1299 """set_check_level(Bonded self, IMP::base::CheckLevel a0)"""
1300 return _IMP_atom.Bonded_set_check_level(self, *args)
1302 def add_to_derivative(self, *args):
1303 """add_to_derivative(Bonded self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1304 return _IMP_atom.Bonded_add_to_derivative(self, *args)
1306 def set_is_optimized(self, *args):
1307 """set_is_optimized(Bonded self, FloatKey a0, bool a1)"""
1308 return _IMP_atom.Bonded_set_is_optimized(self, *args)
1310 def get_is_optimized(self, *args):
1311 """get_is_optimized(Bonded self, FloatKey a0) -> bool"""
1312 return _IMP_atom.Bonded_get_is_optimized(self, *args)
1315 """get_check_level(Bonded self) -> IMP::base::CheckLevel"""
1316 return _IMP_atom.Bonded_get_check_level(self)
1318 def __eq__(self, *args):
1320 __eq__(Bonded self, Bonded o) -> bool
1321 __eq__(Bonded self, Particle d) -> bool
1323 return _IMP_atom.Bonded___eq__(self, *args)
1325 def __ne__(self, *args):
1327 __ne__(Bonded self, Bonded o) -> bool
1328 __ne__(Bonded self, Particle d) -> bool
1330 return _IMP_atom.Bonded___ne__(self, *args)
1332 def __le__(self, *args):
1334 __le__(Bonded self, Bonded o) -> bool
1335 __le__(Bonded self, Particle d) -> bool
1337 return _IMP_atom.Bonded___le__(self, *args)
1339 def __lt__(self, *args):
1341 __lt__(Bonded self, Bonded o) -> bool
1342 __lt__(Bonded self, Particle d) -> bool
1344 return _IMP_atom.Bonded___lt__(self, *args)
1346 def __ge__(self, *args):
1348 __ge__(Bonded self, Bonded o) -> bool
1349 __ge__(Bonded self, Particle d) -> bool
1351 return _IMP_atom.Bonded___ge__(self, *args)
1353 def __gt__(self, *args):
1355 __gt__(Bonded self, Bonded o) -> bool
1356 __gt__(Bonded self, Particle d) -> bool
1358 return _IMP_atom.Bonded___gt__(self, *args)
1361 """__hash__(Bonded self) -> std::size_t"""
1362 return _IMP_atom.Bonded___hash__(self)
1365 """__str__(Bonded self) -> std::string"""
1366 return _IMP_atom.Bonded___str__(self)
1369 """__repr__(Bonded self) -> std::string"""
1370 return _IMP_atom.Bonded___repr__(self)
1372 __swig_destroy__ = _IMP_atom.delete_Bonded
1373 __del__ =
lambda self :
None;
1374 Bonded_swigregister = _IMP_atom.Bonded_swigregister
1375 Bonded_swigregister(Bonded)
1377 def Bonded_setup_particle(*args):
1379 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Bonded
1380 Bonded_setup_particle(_ParticleAdaptor decorator) -> Bonded
1382 return _IMP_atom.Bonded_setup_particle(*args)
1384 def Bonded_get_is_setup(*args):
1386 get_is_setup(_ParticleAdaptor p) -> bool
1387 Bonded_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
1389 return _IMP_atom.Bonded_get_is_setup(*args)
1394 create_custom_bond(Bonded a, Bonded b, IMP::Float length, IMP::Float stiffness=-1) -> Bond
1395 create_custom_bond(Bonded a, Bonded b, IMP::Float length) -> Bond
1397 return _IMP_atom.create_custom_bond(*args)
1401 create_bond(Bonded a, Bonded b, IMP::Int t) -> Bond
1402 create_bond(Bonded a, Bonded b, Bond o) -> Bond
1404 return _IMP_atom.create_bond(*args)
1407 """destroy_bond(Bond b)"""
1408 return _IMP_atom.destroy_bond(*args)
1411 """get_bond(Bonded a, Bonded b) -> Bond"""
1412 return _IMP_atom.get_bond(*args)
1414 """Proxy of C++ IMP::atom::BondGeometry class"""
1415 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
1416 def __init__(self, *args):
1418 __init__(IMP::atom::BondGeometry self, Particle p) -> BondGeometry
1419 __init__(IMP::atom::BondGeometry self, Bond d) -> BondGeometry
1421 this = _IMP_atom.new_BondGeometry(*args)
1422 try: self.this.append(this)
1423 except: self.this = this
1424 def get_version_info(self):
1425 """get_version_info(BondGeometry self) -> VersionInfo"""
1426 return _IMP_atom.BondGeometry_get_version_info(self)
1429 """__str__(BondGeometry self) -> std::string"""
1430 return _IMP_atom.BondGeometry___str__(self)
1433 """__repr__(BondGeometry self) -> std::string"""
1434 return _IMP_atom.BondGeometry___repr__(self)
1437 return _object_cast_to_BondGeometry(o)
1438 get_from = staticmethod(get_from)
1440 BondGeometry_swigregister = _IMP_atom.BondGeometry_swigregister
1441 BondGeometry_swigregister(BondGeometry)
1444 """Proxy of C++ IMP::atom::BondsGeometry class"""
1445 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
1446 def __init__(self, *args):
1447 """__init__(IMP::atom::BondsGeometry self, SingletonContainer sc) -> BondsGeometry"""
1448 this = _IMP_atom.new_BondsGeometry(*args)
1449 try: self.this.append(this)
1450 except: self.this = this
1451 def get_version_info(self):
1452 """get_version_info(BondsGeometry self) -> VersionInfo"""
1453 return _IMP_atom.BondsGeometry_get_version_info(self)
1456 """__str__(BondsGeometry self) -> std::string"""
1457 return _IMP_atom.BondsGeometry___str__(self)
1460 """__repr__(BondsGeometry self) -> std::string"""
1461 return _IMP_atom.BondsGeometry___repr__(self)
1464 return _object_cast_to_BondsGeometry(o)
1465 get_from = staticmethod(get_from)
1467 BondsGeometry_swigregister = _IMP_atom.BondsGeometry_swigregister
1468 BondsGeometry_swigregister(BondsGeometry)
1471 """Proxy of C++ IMP::atom::Hierarchy class"""
1472 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
1473 def decorate_particle(*args):
1474 """decorate_particle(Particle p) -> Hierarchy"""
1475 return _IMP_atom.Hierarchy_decorate_particle(*args)
1477 decorate_particle = staticmethod(decorate_particle)
1478 def particle_is_instance(*args):
1480 particle_is_instance(Particle p) -> bool
1481 particle_is_instance(Model m, IMP::kernel::ParticleIndex p) -> bool
1483 return _IMP_atom.Hierarchy_particle_is_instance(*args)
1485 particle_is_instance = staticmethod(particle_is_instance)
1486 def __init__(self, *args):
1488 __init__(IMP::atom::Hierarchy self, Model m, IMP::kernel::ParticleIndex pi) -> Hierarchy
1489 __init__(IMP::atom::Hierarchy self, _ParticleAdaptor pi) -> Hierarchy
1490 __init__(IMP::atom::Hierarchy self) -> Hierarchy
1491 __init__(IMP::atom::Hierarchy self, Hierarchy h) -> Hierarchy
1493 this = _IMP_atom.new_Hierarchy(*args)
1494 try: self.this.append(this)
1495 except: self.this = this
1496 def setup_particle(*args):
1498 setup_particle(Particle p, _ParticleIndexesAdaptor children) -> Hierarchy
1499 setup_particle(Particle p) -> Hierarchy
1500 setup_particle(Model m, IMP::kernel::ParticleIndex pi, _ParticleIndexesAdaptor children=IMP::kernel::ParticleIndexesAdaptor()) -> Hierarchy
1501 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Hierarchy
1503 return _IMP_atom.Hierarchy_setup_particle(*args)
1505 setup_particle = staticmethod(setup_particle)
1506 def get_is_setup(*args):
1508 get_is_setup(Particle p) -> bool
1509 get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
1511 return _IMP_atom.Hierarchy_get_is_setup(*args)
1513 get_is_setup = staticmethod(get_is_setup)
1514 def get_is_valid(self, *args):
1515 """get_is_valid(Hierarchy self, bool print_info) -> bool"""
1516 return _IMP_atom.Hierarchy_get_is_valid(self, *args)
1518 def add_child(self, *args):
1519 """add_child(Hierarchy self, Hierarchy o)"""
1520 return _IMP_atom.Hierarchy_add_child(self, *args)
1522 def get_child(self, *args):
1523 """get_child(Hierarchy self, unsigned int i) -> Hierarchy"""
1524 return _IMP_atom.Hierarchy_get_child(self, *args)
1526 def get_children(self):
1527 """get_children(Hierarchy self) -> IMP::atom::Hierarchies"""
1528 return _IMP_atom.Hierarchy_get_children(self)
1530 def get_parent(self):
1531 """get_parent(Hierarchy self) -> Hierarchy"""
1532 return _IMP_atom.Hierarchy_get_parent(self)
1534 def get_as_atom(self):
1535 """get_as_atom(Hierarchy self) -> Atom"""
1536 return _IMP_atom.Hierarchy_get_as_atom(self)
1538 def get_as_residue(self):
1539 """get_as_residue(Hierarchy self) -> Residue"""
1540 return _IMP_atom.Hierarchy_get_as_residue(self)
1542 def get_as_chain(self):
1543 """get_as_chain(Hierarchy self) -> Chain"""
1544 return _IMP_atom.Hierarchy_get_as_chain(self)
1546 def get_as_molecule(self):
1547 """get_as_molecule(Hierarchy self) -> Molecule"""
1548 return _IMP_atom.Hierarchy_get_as_molecule(self)
1550 def get_as_domain(self):
1551 """get_as_domain(Hierarchy self) -> Domain"""
1552 return _IMP_atom.Hierarchy_get_as_domain(self)
1554 def get_as_fragment(self):
1555 """get_as_fragment(Hierarchy self) -> Fragment"""
1556 return _IMP_atom.Hierarchy_get_as_fragment(self)
1558 def get_as_xyz(self):
1559 """get_as_xyz(Hierarchy self) -> XYZ"""
1560 return _IMP_atom.Hierarchy_get_as_xyz(self)
1562 def get_as_xyzr(self):
1563 """get_as_xyzr(Hierarchy self) -> XYZR"""
1564 return _IMP_atom.Hierarchy_get_as_xyzr(self)
1566 def get_as_mass(self):
1567 """get_as_mass(Hierarchy self) -> Mass"""
1568 return _IMP_atom.Hierarchy_get_as_mass(self)
1570 def get_as_state(self):
1571 """get_as_state(Hierarchy self) -> State"""
1572 return _IMP_atom.Hierarchy_get_as_state(self)
1575 """get_traits() -> HierarchyTraits"""
1576 return _IMP_atom.Hierarchy_get_traits()
1578 get_traits = staticmethod(get_traits)
1579 def show(self, *args):
1581 show(Hierarchy self, _ostream out, std::string delimiter)
1582 show(Hierarchy self, _ostream out=std::cout)
1583 show(Hierarchy self)
1585 return _IMP_atom.Hierarchy_show(self, *args)
1587 def add_attribute(self, *args):
1589 add_attribute(Hierarchy self, FloatKey k, IMP::Float v, bool opt)
1590 add_attribute(Hierarchy self, FloatKey a0, IMP::Float a1)
1591 add_attribute(Hierarchy self, IntKey a0, IMP::Int a1)
1592 add_attribute(Hierarchy self, StringKey a0, IMP::String a1)
1593 add_attribute(Hierarchy self, ParticleIndexKey a0, Particle a1)
1594 add_attribute(Hierarchy self, ObjectKey a0, Object a1)
1596 return _IMP_atom.Hierarchy_add_attribute(self, *args)
1598 def get_value(self, *args):
1600 get_value(Hierarchy self, FloatKey a0) -> IMP::Float
1601 get_value(Hierarchy self, IntKey a0) -> IMP::Int
1602 get_value(Hierarchy self, StringKey a0) -> IMP::String
1603 get_value(Hierarchy self, ParticleIndexKey a0) -> Particle
1604 get_value(Hierarchy self, ObjectKey a0) -> Object
1606 return _IMP_atom.Hierarchy_get_value(self, *args)
1608 def set_value(self, *args):
1610 set_value(Hierarchy self, FloatKey a0, IMP::Float a1)
1611 set_value(Hierarchy self, IntKey a0, IMP::Int a1)
1612 set_value(Hierarchy self, StringKey a0, IMP::String a1)
1613 set_value(Hierarchy self, ParticleIndexKey a0, Particle a1)
1614 set_value(Hierarchy self, ObjectKey a0, Object a1)
1616 return _IMP_atom.Hierarchy_set_value(self, *args)
1618 def remove_attribute(self, *args):
1620 remove_attribute(Hierarchy self, FloatKey a0)
1621 remove_attribute(Hierarchy self, IntKey a0)
1622 remove_attribute(Hierarchy self, StringKey a0)
1623 remove_attribute(Hierarchy self, ParticleIndexKey a0)
1624 remove_attribute(Hierarchy self, ObjectKey a0)
1626 return _IMP_atom.Hierarchy_remove_attribute(self, *args)
1628 def has_attribute(self, *args):
1630 has_attribute(Hierarchy self, FloatKey a0) -> bool
1631 has_attribute(Hierarchy self, IntKey a0) -> bool
1632 has_attribute(Hierarchy self, StringKey a0) -> bool
1633 has_attribute(Hierarchy self, ParticleIndexKey a0) -> bool
1634 has_attribute(Hierarchy self, ObjectKey a0) -> bool
1636 return _IMP_atom.Hierarchy_has_attribute(self, *args)
1638 def get_derivative(self, *args):
1639 """get_derivative(Hierarchy self, FloatKey a0) -> double"""
1640 return _IMP_atom.Hierarchy_get_derivative(self, *args)
1643 """get_name(Hierarchy self) -> std::string"""
1644 return _IMP_atom.Hierarchy_get_name(self)
1646 def clear_caches(self):
1647 """clear_caches(Hierarchy self)"""
1648 return _IMP_atom.Hierarchy_clear_caches(self)
1650 def set_name(self, *args):
1651 """set_name(Hierarchy self, std::string a0)"""
1652 return _IMP_atom.Hierarchy_set_name(self, *args)
1655 """set_check_level(Hierarchy self, IMP::base::CheckLevel a0)"""
1656 return _IMP_atom.Hierarchy_set_check_level(self, *args)
1658 def add_to_derivative(self, *args):
1659 """add_to_derivative(Hierarchy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1660 return _IMP_atom.Hierarchy_add_to_derivative(self, *args)
1662 def set_is_optimized(self, *args):
1663 """set_is_optimized(Hierarchy self, FloatKey a0, bool a1)"""
1664 return _IMP_atom.Hierarchy_set_is_optimized(self, *args)
1666 def get_is_optimized(self, *args):
1667 """get_is_optimized(Hierarchy self, FloatKey a0) -> bool"""
1668 return _IMP_atom.Hierarchy_get_is_optimized(self, *args)
1671 """get_check_level(Hierarchy self) -> IMP::base::CheckLevel"""
1672 return _IMP_atom.Hierarchy_get_check_level(self)
1674 def __eq__(self, *args):
1676 __eq__(Hierarchy self, Hierarchy o) -> bool
1677 __eq__(Hierarchy self, Particle d) -> bool
1679 return _IMP_atom.Hierarchy___eq__(self, *args)
1681 def __ne__(self, *args):
1683 __ne__(Hierarchy self, Hierarchy o) -> bool
1684 __ne__(Hierarchy self, Particle d) -> bool
1686 return _IMP_atom.Hierarchy___ne__(self, *args)
1688 def __le__(self, *args):
1690 __le__(Hierarchy self, Hierarchy o) -> bool
1691 __le__(Hierarchy self, Particle d) -> bool
1693 return _IMP_atom.Hierarchy___le__(self, *args)
1695 def __lt__(self, *args):
1697 __lt__(Hierarchy self, Hierarchy o) -> bool
1698 __lt__(Hierarchy self, Particle d) -> bool
1700 return _IMP_atom.Hierarchy___lt__(self, *args)
1702 def __ge__(self, *args):
1704 __ge__(Hierarchy self, Hierarchy o) -> bool
1705 __ge__(Hierarchy self, Particle d) -> bool
1707 return _IMP_atom.Hierarchy___ge__(self, *args)
1709 def __gt__(self, *args):
1711 __gt__(Hierarchy self, Hierarchy o) -> bool
1712 __gt__(Hierarchy self, Particle d) -> bool
1714 return _IMP_atom.Hierarchy___gt__(self, *args)
1717 """__hash__(Hierarchy self) -> std::size_t"""
1718 return _IMP_atom.Hierarchy___hash__(self)
1721 """__str__(Hierarchy self) -> std::string"""
1722 return _IMP_atom.Hierarchy___str__(self)
1725 """__repr__(Hierarchy self) -> std::string"""
1726 return _IMP_atom.Hierarchy___repr__(self)
1728 __swig_destroy__ = _IMP_atom.delete_Hierarchy
1729 __del__ =
lambda self :
None;
1730 Hierarchy_swigregister = _IMP_atom.Hierarchy_swigregister
1731 Hierarchy_swigregister(Hierarchy)
1733 def Hierarchy_decorate_particle(*args):
1734 """Hierarchy_decorate_particle(Particle p) -> Hierarchy"""
1735 return _IMP_atom.Hierarchy_decorate_particle(*args)
1737 def Hierarchy_particle_is_instance(*args):
1739 particle_is_instance(Particle p) -> bool
1740 Hierarchy_particle_is_instance(Model m, IMP::kernel::ParticleIndex p) -> bool
1742 return _IMP_atom.Hierarchy_particle_is_instance(*args)
1744 def Hierarchy_setup_particle(*args):
1746 setup_particle(Particle p, _ParticleIndexesAdaptor children) -> Hierarchy
1747 setup_particle(Particle p) -> Hierarchy
1748 setup_particle(Model m, IMP::kernel::ParticleIndex pi, _ParticleIndexesAdaptor children=IMP::kernel::ParticleIndexesAdaptor()) -> Hierarchy
1749 Hierarchy_setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Hierarchy
1751 return _IMP_atom.Hierarchy_setup_particle(*args)
1753 def Hierarchy_get_is_setup(*args):
1755 get_is_setup(Particle p) -> bool
1756 Hierarchy_get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
1758 return _IMP_atom.Hierarchy_get_is_setup(*args)
1760 def Hierarchy_get_traits():
1761 """Hierarchy_get_traits() -> HierarchyTraits"""
1762 return _IMP_atom.Hierarchy_get_traits()
1764 ATOM_TYPE = _IMP_atom.ATOM_TYPE
1765 RESIDUE_TYPE = _IMP_atom.RESIDUE_TYPE
1766 CHAIN_TYPE = _IMP_atom.CHAIN_TYPE
1767 MOLECULE_TYPE = _IMP_atom.MOLECULE_TYPE
1768 DOMAIN_TYPE = _IMP_atom.DOMAIN_TYPE
1769 FRAGMENT_TYPE = _IMP_atom.FRAGMENT_TYPE
1770 XYZ_TYPE = _IMP_atom.XYZ_TYPE
1771 XYZR_TYPE = _IMP_atom.XYZR_TYPE
1772 MASS_TYPE = _IMP_atom.MASS_TYPE
1773 STATE_TYPE = _IMP_atom.STATE_TYPE
1776 """get_by_type(Hierarchy mhd, IMP::atom::GetByType t) -> IMP::atom::Hierarchies"""
1777 return _IMP_atom.get_by_type(*args)
1780 """create_fragment(IMP::atom::Hierarchies const & ps) -> Hierarchy"""
1781 return _IMP_atom.create_fragment(*args)
1784 """get_internal_bonds(Hierarchy mhd) -> IMP::atom::Bonds"""
1785 return _IMP_atom.get_internal_bonds(*args)
1788 """get_root(Hierarchy h) -> Hierarchy"""
1789 return _IMP_atom.get_root(*args)
1793 show(Hierarchy h, _ostream out=std::cout)
1796 return _IMP_atom.show(*args)
1800 create_rigid_body(IMP::atom::Hierarchies const & h, std::string name=std::string("created rigid body")) -> RigidBody
1801 create_rigid_body(IMP::atom::Hierarchies const & h) -> RigidBody
1802 create_rigid_body(Hierarchy h) -> RigidBody
1804 return _IMP_atom.create_rigid_body(*args)
1807 """create_compatible_rigid_body(Hierarchy h, Hierarchy reference) -> RigidBody"""
1808 return _IMP_atom.create_compatible_rigid_body(*args)
1810 def setup_as_rigid_body(*args):
1811 """setup_as_rigid_body(Hierarchy h) -> RigidBody"""
1812 return _IMP_atom.setup_as_rigid_body(*args)
1815 """get_is_heterogen(Hierarchy h) -> bool"""
1816 return _IMP_atom.get_is_heterogen(*args)
1819 """create_clone(Hierarchy d) -> Hierarchy"""
1820 return _IMP_atom.create_clone(*args)
1823 """create_clone_one(Hierarchy d) -> Hierarchy"""
1824 return _IMP_atom.create_clone_one(*args)
1827 """destroy(Hierarchy d)"""
1828 return _IMP_atom.destroy(*args)
1830 def get_bounding_box(*args):
1831 """get_bounding_box(Hierarchy h) -> BoundingBox3D"""
1832 return _IMP_atom.get_bounding_box(*args)
1835 """get_bounding_sphere(Hierarchy h) -> Sphere3D"""
1836 return _IMP_atom.get_bounding_sphere(*args)
1838 """Proxy of C++ IMP::atom::Angle class"""
1839 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
1840 def __init__(self, *args):
1842 __init__(IMP::atom::Angle self) -> Angle
1843 __init__(IMP::atom::Angle self, Model m, ::IMP::kernel::ParticleIndex id) -> Angle
1844 __init__(IMP::atom::Angle self, _ParticleAdaptor d) -> Angle
1846 this = _IMP_atom.new_Angle(*args)
1847 try: self.this.append(this)
1848 except: self.this = this
1849 def show(self, *args):
1851 show(Angle self, _ostream out=std::cout)
1854 return _IMP_atom.Angle_show(self, *args)
1856 def setup_particle(*args):
1858 setup_particle(Model m, IMP::kernel::ParticleIndex pi, XYZ a, XYZ b, XYZ c) -> Angle
1859 setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c) -> Angle
1861 return _IMP_atom.Angle_setup_particle(*args)
1863 setup_particle = staticmethod(setup_particle)
1864 def get_is_setup(*args):
1866 get_is_setup(_ParticleAdaptor p) -> bool
1867 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
1869 return _IMP_atom.Angle_get_is_setup(*args)
1871 get_is_setup = staticmethod(get_is_setup)
1872 def get_particle(self, *args):
1874 get_particle(Angle self) -> Particle
1875 get_particle(Angle self, unsigned int i) -> Particle
1877 return _IMP_atom.Angle_get_particle(self, *args)
1879 def get_ideal(self):
1880 """get_ideal(Angle self) -> IMP::Float"""
1881 return _IMP_atom.Angle_get_ideal(self)
1883 def set_ideal(self, *args):
1884 """set_ideal(Angle self, IMP::Float t)"""
1885 return _IMP_atom.Angle_set_ideal(self, *args)
1887 def get_stiffness(self):
1888 """get_stiffness(Angle self) -> IMP::Float"""
1889 return _IMP_atom.Angle_get_stiffness(self)
1891 def set_stiffness(self, *args):
1892 """set_stiffness(Angle self, IMP::Float t)"""
1893 return _IMP_atom.Angle_set_stiffness(self, *args)
1895 def get_particle_key(*args):
1896 """get_particle_key(unsigned int i) -> ParticleIndexKey"""
1897 return _IMP_atom.Angle_get_particle_key(*args)
1899 get_particle_key = staticmethod(get_particle_key)
1900 def get_ideal_key():
1901 """get_ideal_key() -> FloatKey"""
1902 return _IMP_atom.Angle_get_ideal_key()
1904 get_ideal_key = staticmethod(get_ideal_key)
1905 def get_stiffness_key():
1906 """get_stiffness_key() -> FloatKey"""
1907 return _IMP_atom.Angle_get_stiffness_key()
1909 get_stiffness_key = staticmethod(get_stiffness_key)
1910 def add_attribute(self, *args):
1912 add_attribute(Angle self, FloatKey k, IMP::Float v, bool opt)
1913 add_attribute(Angle self, FloatKey a0, IMP::Float a1)
1914 add_attribute(Angle self, IntKey a0, IMP::Int a1)
1915 add_attribute(Angle self, StringKey a0, IMP::String a1)
1916 add_attribute(Angle self, ParticleIndexKey a0, Particle a1)
1917 add_attribute(Angle self, ObjectKey a0, Object a1)
1919 return _IMP_atom.Angle_add_attribute(self, *args)
1921 def get_value(self, *args):
1923 get_value(Angle self, FloatKey a0) -> IMP::Float
1924 get_value(Angle self, IntKey a0) -> IMP::Int
1925 get_value(Angle self, StringKey a0) -> IMP::String
1926 get_value(Angle self, ParticleIndexKey a0) -> Particle
1927 get_value(Angle self, ObjectKey a0) -> Object
1929 return _IMP_atom.Angle_get_value(self, *args)
1931 def set_value(self, *args):
1933 set_value(Angle self, FloatKey a0, IMP::Float a1)
1934 set_value(Angle self, IntKey a0, IMP::Int a1)
1935 set_value(Angle self, StringKey a0, IMP::String a1)
1936 set_value(Angle self, ParticleIndexKey a0, Particle a1)
1937 set_value(Angle self, ObjectKey a0, Object a1)
1939 return _IMP_atom.Angle_set_value(self, *args)
1941 def remove_attribute(self, *args):
1943 remove_attribute(Angle self, FloatKey a0)
1944 remove_attribute(Angle self, IntKey a0)
1945 remove_attribute(Angle self, StringKey a0)
1946 remove_attribute(Angle self, ParticleIndexKey a0)
1947 remove_attribute(Angle self, ObjectKey a0)
1949 return _IMP_atom.Angle_remove_attribute(self, *args)
1951 def has_attribute(self, *args):
1953 has_attribute(Angle self, FloatKey a0) -> bool
1954 has_attribute(Angle self, IntKey a0) -> bool
1955 has_attribute(Angle self, StringKey a0) -> bool
1956 has_attribute(Angle self, ParticleIndexKey a0) -> bool
1957 has_attribute(Angle self, ObjectKey a0) -> bool
1959 return _IMP_atom.Angle_has_attribute(self, *args)
1961 def get_derivative(self, *args):
1962 """get_derivative(Angle self, FloatKey a0) -> double"""
1963 return _IMP_atom.Angle_get_derivative(self, *args)
1966 """get_name(Angle self) -> std::string"""
1967 return _IMP_atom.Angle_get_name(self)
1969 def clear_caches(self):
1970 """clear_caches(Angle self)"""
1971 return _IMP_atom.Angle_clear_caches(self)
1973 def set_name(self, *args):
1974 """set_name(Angle self, std::string a0)"""
1975 return _IMP_atom.Angle_set_name(self, *args)
1978 """set_check_level(Angle self, IMP::base::CheckLevel a0)"""
1979 return _IMP_atom.Angle_set_check_level(self, *args)
1981 def add_to_derivative(self, *args):
1982 """add_to_derivative(Angle self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1983 return _IMP_atom.Angle_add_to_derivative(self, *args)
1985 def set_is_optimized(self, *args):
1986 """set_is_optimized(Angle self, FloatKey a0, bool a1)"""
1987 return _IMP_atom.Angle_set_is_optimized(self, *args)
1989 def get_is_optimized(self, *args):
1990 """get_is_optimized(Angle self, FloatKey a0) -> bool"""
1991 return _IMP_atom.Angle_get_is_optimized(self, *args)
1994 """get_check_level(Angle self) -> IMP::base::CheckLevel"""
1995 return _IMP_atom.Angle_get_check_level(self)
1997 def __eq__(self, *args):
1999 __eq__(Angle self, Angle o) -> bool
2000 __eq__(Angle self, Particle d) -> bool
2002 return _IMP_atom.Angle___eq__(self, *args)
2004 def __ne__(self, *args):
2006 __ne__(Angle self, Angle o) -> bool
2007 __ne__(Angle self, Particle d) -> bool
2009 return _IMP_atom.Angle___ne__(self, *args)
2011 def __le__(self, *args):
2013 __le__(Angle self, Angle o) -> bool
2014 __le__(Angle self, Particle d) -> bool
2016 return _IMP_atom.Angle___le__(self, *args)
2018 def __lt__(self, *args):
2020 __lt__(Angle self, Angle o) -> bool
2021 __lt__(Angle self, Particle d) -> bool
2023 return _IMP_atom.Angle___lt__(self, *args)
2025 def __ge__(self, *args):
2027 __ge__(Angle self, Angle o) -> bool
2028 __ge__(Angle self, Particle d) -> bool
2030 return _IMP_atom.Angle___ge__(self, *args)
2032 def __gt__(self, *args):
2034 __gt__(Angle self, Angle o) -> bool
2035 __gt__(Angle self, Particle d) -> bool
2037 return _IMP_atom.Angle___gt__(self, *args)
2040 """__hash__(Angle self) -> std::size_t"""
2041 return _IMP_atom.Angle___hash__(self)
2044 """__str__(Angle self) -> std::string"""
2045 return _IMP_atom.Angle___str__(self)
2048 """__repr__(Angle self) -> std::string"""
2049 return _IMP_atom.Angle___repr__(self)
2051 __swig_destroy__ = _IMP_atom.delete_Angle
2052 __del__ =
lambda self :
None;
2053 Angle_swigregister = _IMP_atom.Angle_swigregister
2054 Angle_swigregister(Angle)
2056 def Angle_setup_particle(*args):
2058 setup_particle(Model m, IMP::kernel::ParticleIndex pi, XYZ a, XYZ b, XYZ c) -> Angle
2059 Angle_setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c) -> Angle
2061 return _IMP_atom.Angle_setup_particle(*args)
2063 def Angle_get_is_setup(*args):
2065 get_is_setup(_ParticleAdaptor p) -> bool
2066 Angle_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
2068 return _IMP_atom.Angle_get_is_setup(*args)
2070 def Angle_get_particle_key(*args):
2071 """Angle_get_particle_key(unsigned int i) -> ParticleIndexKey"""
2072 return _IMP_atom.Angle_get_particle_key(*args)
2074 def Angle_get_ideal_key():
2075 """Angle_get_ideal_key() -> FloatKey"""
2076 return _IMP_atom.Angle_get_ideal_key()
2078 def Angle_get_stiffness_key():
2079 """Angle_get_stiffness_key() -> FloatKey"""
2080 return _IMP_atom.Angle_get_stiffness_key()
2083 """Proxy of C++ IMP::atom::Dihedral class"""
2084 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2085 def __init__(self, *args):
2087 __init__(IMP::atom::Dihedral self) -> Dihedral
2088 __init__(IMP::atom::Dihedral self, Model m, ::IMP::kernel::ParticleIndex id) -> Dihedral
2089 __init__(IMP::atom::Dihedral self, _ParticleAdaptor d) -> Dihedral
2091 this = _IMP_atom.new_Dihedral(*args)
2092 try: self.this.append(this)
2093 except: self.this = this
2094 def show(self, *args):
2096 show(Dihedral self, _ostream out=std::cout)
2099 return _IMP_atom.Dihedral_show(self, *args)
2101 def setup_particle(*args):
2103 setup_particle(Model m, IMP::kernel::ParticleIndex pi, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2104 setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2106 return _IMP_atom.Dihedral_setup_particle(*args)
2108 setup_particle = staticmethod(setup_particle)
2109 def get_is_setup(*args):
2111 get_is_setup(_ParticleAdaptor p) -> bool
2112 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
2114 return _IMP_atom.Dihedral_get_is_setup(*args)
2116 get_is_setup = staticmethod(get_is_setup)
2117 def get_particle(self, *args):
2119 get_particle(Dihedral self) -> Particle
2120 get_particle(Dihedral self, unsigned int i) -> Particle
2122 return _IMP_atom.Dihedral_get_particle(self, *args)
2124 def get_ideal(self):
2125 """get_ideal(Dihedral self) -> IMP::Float"""
2126 return _IMP_atom.Dihedral_get_ideal(self)
2128 def set_ideal(self, *args):
2129 """set_ideal(Dihedral self, IMP::Float t)"""
2130 return _IMP_atom.Dihedral_set_ideal(self, *args)
2132 def get_multiplicity(self):
2133 """get_multiplicity(Dihedral self) -> IMP::Int"""
2134 return _IMP_atom.Dihedral_get_multiplicity(self)
2136 def set_multiplicity(self, *args):
2137 """set_multiplicity(Dihedral self, IMP::Int t)"""
2138 return _IMP_atom.Dihedral_set_multiplicity(self, *args)
2140 def get_stiffness(self):
2141 """get_stiffness(Dihedral self) -> IMP::Float"""
2142 return _IMP_atom.Dihedral_get_stiffness(self)
2144 def set_stiffness(self, *args):
2145 """set_stiffness(Dihedral self, IMP::Float t)"""
2146 return _IMP_atom.Dihedral_set_stiffness(self, *args)
2148 def get_particle_key(*args):
2149 """get_particle_key(unsigned int i) -> ParticleIndexKey"""
2150 return _IMP_atom.Dihedral_get_particle_key(*args)
2152 get_particle_key = staticmethod(get_particle_key)
2153 def get_ideal_key():
2154 """get_ideal_key() -> FloatKey"""
2155 return _IMP_atom.Dihedral_get_ideal_key()
2157 get_ideal_key = staticmethod(get_ideal_key)
2158 def get_multiplicity_key():
2159 """get_multiplicity_key() -> IntKey"""
2160 return _IMP_atom.Dihedral_get_multiplicity_key()
2162 get_multiplicity_key = staticmethod(get_multiplicity_key)
2163 def get_stiffness_key():
2164 """get_stiffness_key() -> FloatKey"""
2165 return _IMP_atom.Dihedral_get_stiffness_key()
2167 get_stiffness_key = staticmethod(get_stiffness_key)
2168 def add_attribute(self, *args):
2170 add_attribute(Dihedral self, FloatKey k, IMP::Float v, bool opt)
2171 add_attribute(Dihedral self, FloatKey a0, IMP::Float a1)
2172 add_attribute(Dihedral self, IntKey a0, IMP::Int a1)
2173 add_attribute(Dihedral self, StringKey a0, IMP::String a1)
2174 add_attribute(Dihedral self, ParticleIndexKey a0, Particle a1)
2175 add_attribute(Dihedral self, ObjectKey a0, Object a1)
2177 return _IMP_atom.Dihedral_add_attribute(self, *args)
2179 def get_value(self, *args):
2181 get_value(Dihedral self, FloatKey a0) -> IMP::Float
2182 get_value(Dihedral self, IntKey a0) -> IMP::Int
2183 get_value(Dihedral self, StringKey a0) -> IMP::String
2184 get_value(Dihedral self, ParticleIndexKey a0) -> Particle
2185 get_value(Dihedral self, ObjectKey a0) -> Object
2187 return _IMP_atom.Dihedral_get_value(self, *args)
2189 def set_value(self, *args):
2191 set_value(Dihedral self, FloatKey a0, IMP::Float a1)
2192 set_value(Dihedral self, IntKey a0, IMP::Int a1)
2193 set_value(Dihedral self, StringKey a0, IMP::String a1)
2194 set_value(Dihedral self, ParticleIndexKey a0, Particle a1)
2195 set_value(Dihedral self, ObjectKey a0, Object a1)
2197 return _IMP_atom.Dihedral_set_value(self, *args)
2199 def remove_attribute(self, *args):
2201 remove_attribute(Dihedral self, FloatKey a0)
2202 remove_attribute(Dihedral self, IntKey a0)
2203 remove_attribute(Dihedral self, StringKey a0)
2204 remove_attribute(Dihedral self, ParticleIndexKey a0)
2205 remove_attribute(Dihedral self, ObjectKey a0)
2207 return _IMP_atom.Dihedral_remove_attribute(self, *args)
2209 def has_attribute(self, *args):
2211 has_attribute(Dihedral self, FloatKey a0) -> bool
2212 has_attribute(Dihedral self, IntKey a0) -> bool
2213 has_attribute(Dihedral self, StringKey a0) -> bool
2214 has_attribute(Dihedral self, ParticleIndexKey a0) -> bool
2215 has_attribute(Dihedral self, ObjectKey a0) -> bool
2217 return _IMP_atom.Dihedral_has_attribute(self, *args)
2219 def get_derivative(self, *args):
2220 """get_derivative(Dihedral self, FloatKey a0) -> double"""
2221 return _IMP_atom.Dihedral_get_derivative(self, *args)
2224 """get_name(Dihedral self) -> std::string"""
2225 return _IMP_atom.Dihedral_get_name(self)
2227 def clear_caches(self):
2228 """clear_caches(Dihedral self)"""
2229 return _IMP_atom.Dihedral_clear_caches(self)
2231 def set_name(self, *args):
2232 """set_name(Dihedral self, std::string a0)"""
2233 return _IMP_atom.Dihedral_set_name(self, *args)
2236 """set_check_level(Dihedral self, IMP::base::CheckLevel a0)"""
2237 return _IMP_atom.Dihedral_set_check_level(self, *args)
2239 def add_to_derivative(self, *args):
2240 """add_to_derivative(Dihedral self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2241 return _IMP_atom.Dihedral_add_to_derivative(self, *args)
2243 def set_is_optimized(self, *args):
2244 """set_is_optimized(Dihedral self, FloatKey a0, bool a1)"""
2245 return _IMP_atom.Dihedral_set_is_optimized(self, *args)
2247 def get_is_optimized(self, *args):
2248 """get_is_optimized(Dihedral self, FloatKey a0) -> bool"""
2249 return _IMP_atom.Dihedral_get_is_optimized(self, *args)
2252 """get_check_level(Dihedral self) -> IMP::base::CheckLevel"""
2253 return _IMP_atom.Dihedral_get_check_level(self)
2255 def __eq__(self, *args):
2257 __eq__(Dihedral self, Dihedral o) -> bool
2258 __eq__(Dihedral self, Particle d) -> bool
2260 return _IMP_atom.Dihedral___eq__(self, *args)
2262 def __ne__(self, *args):
2264 __ne__(Dihedral self, Dihedral o) -> bool
2265 __ne__(Dihedral self, Particle d) -> bool
2267 return _IMP_atom.Dihedral___ne__(self, *args)
2269 def __le__(self, *args):
2271 __le__(Dihedral self, Dihedral o) -> bool
2272 __le__(Dihedral self, Particle d) -> bool
2274 return _IMP_atom.Dihedral___le__(self, *args)
2276 def __lt__(self, *args):
2278 __lt__(Dihedral self, Dihedral o) -> bool
2279 __lt__(Dihedral self, Particle d) -> bool
2281 return _IMP_atom.Dihedral___lt__(self, *args)
2283 def __ge__(self, *args):
2285 __ge__(Dihedral self, Dihedral o) -> bool
2286 __ge__(Dihedral self, Particle d) -> bool
2288 return _IMP_atom.Dihedral___ge__(self, *args)
2290 def __gt__(self, *args):
2292 __gt__(Dihedral self, Dihedral o) -> bool
2293 __gt__(Dihedral self, Particle d) -> bool
2295 return _IMP_atom.Dihedral___gt__(self, *args)
2298 """__hash__(Dihedral self) -> std::size_t"""
2299 return _IMP_atom.Dihedral___hash__(self)
2302 """__str__(Dihedral self) -> std::string"""
2303 return _IMP_atom.Dihedral___str__(self)
2306 """__repr__(Dihedral self) -> std::string"""
2307 return _IMP_atom.Dihedral___repr__(self)
2309 __swig_destroy__ = _IMP_atom.delete_Dihedral
2310 __del__ =
lambda self :
None;
2311 Dihedral_swigregister = _IMP_atom.Dihedral_swigregister
2312 Dihedral_swigregister(Dihedral)
2314 def Dihedral_setup_particle(*args):
2316 setup_particle(Model m, IMP::kernel::ParticleIndex pi, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2317 Dihedral_setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2319 return _IMP_atom.Dihedral_setup_particle(*args)
2321 def Dihedral_get_is_setup(*args):
2323 get_is_setup(_ParticleAdaptor p) -> bool
2324 Dihedral_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
2326 return _IMP_atom.Dihedral_get_is_setup(*args)
2328 def Dihedral_get_particle_key(*args):
2329 """Dihedral_get_particle_key(unsigned int i) -> ParticleIndexKey"""
2330 return _IMP_atom.Dihedral_get_particle_key(*args)
2332 def Dihedral_get_ideal_key():
2333 """Dihedral_get_ideal_key() -> FloatKey"""
2334 return _IMP_atom.Dihedral_get_ideal_key()
2336 def Dihedral_get_multiplicity_key():
2337 """Dihedral_get_multiplicity_key() -> IntKey"""
2338 return _IMP_atom.Dihedral_get_multiplicity_key()
2340 def Dihedral_get_stiffness_key():
2341 """Dihedral_get_stiffness_key() -> FloatKey"""
2342 return _IMP_atom.Dihedral_get_stiffness_key()
2345 """Proxy of C++ IMP::atom::SmoothingFunction class"""
2346 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2347 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined - class is abstract")
2348 def __call__(self, *args):
2350 __call__(SmoothingFunction self, double score, double distance) -> double
2351 __call__(SmoothingFunction self, double score, double deriv, double distance) -> IMP::DerivativePair
2353 return _IMP_atom.SmoothingFunction___call__(self, *args)
2355 __swig_destroy__ = _IMP_atom.delete_SmoothingFunction
2356 __del__ =
lambda self :
None;
2358 """__str__(SmoothingFunction self) -> std::string"""
2359 return _IMP_atom.SmoothingFunction___str__(self)
2362 """__repr__(SmoothingFunction self) -> std::string"""
2363 return _IMP_atom.SmoothingFunction___repr__(self)
2366 return _object_cast_to_SmoothingFunction(o)
2367 get_from = staticmethod(get_from)
2369 SmoothingFunction_swigregister = _IMP_atom.SmoothingFunction_swigregister
2370 SmoothingFunction_swigregister(SmoothingFunction)
2372 class ForceSwitch(SmoothingFunction):
2373 """Proxy of C++ IMP::atom::ForceSwitch class"""
2374 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2375 def __init__(self, *args):
2376 """__init__(IMP::atom::ForceSwitch self, double min_distance, double max_distance) -> ForceSwitch"""
2377 this = _IMP_atom.new_ForceSwitch(*args)
2378 try: self.this.append(this)
2379 except: self.this = this
2380 def __call__(self, *args):
2382 __call__(ForceSwitch self, double score, double distance) -> double
2383 __call__(ForceSwitch self, double score, double deriv, double distance) -> IMP::DerivativePair
2385 return _IMP_atom.ForceSwitch___call__(self, *args)
2387 def get_version_info(self):
2388 """get_version_info(ForceSwitch self) -> VersionInfo"""
2389 return _IMP_atom.ForceSwitch_get_version_info(self)
2392 """__str__(ForceSwitch self) -> std::string"""
2393 return _IMP_atom.ForceSwitch___str__(self)
2396 """__repr__(ForceSwitch self) -> std::string"""
2397 return _IMP_atom.ForceSwitch___repr__(self)
2400 return _object_cast_to_ForceSwitch(o)
2401 get_from = staticmethod(get_from)
2403 ForceSwitch_swigregister = _IMP_atom.ForceSwitch_swigregister
2404 ForceSwitch_swigregister(ForceSwitch)
2407 """Proxy of C++ IMP::atom::AngleSingletonScore class"""
2408 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2409 def __init__(self, *args):
2410 """__init__(IMP::atom::AngleSingletonScore self, UnaryFunction f) -> AngleSingletonScore"""
2411 this = _IMP_atom.new_AngleSingletonScore(*args)
2412 try: self.this.append(this)
2413 except: self.this = this
2414 def do_get_inputs(self, *args):
2415 """do_get_inputs(AngleSingletonScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2416 return _IMP_atom.AngleSingletonScore_do_get_inputs(self, *args)
2418 def get_version_info(self):
2419 """get_version_info(AngleSingletonScore self) -> VersionInfo"""
2420 return _IMP_atom.AngleSingletonScore_get_version_info(self)
2423 """__str__(AngleSingletonScore self) -> std::string"""
2424 return _IMP_atom.AngleSingletonScore___str__(self)
2427 """__repr__(AngleSingletonScore self) -> std::string"""
2428 return _IMP_atom.AngleSingletonScore___repr__(self)
2431 return _object_cast_to_AngleSingletonScore(o)
2432 get_from = staticmethod(get_from)
2434 AngleSingletonScore_swigregister = _IMP_atom.AngleSingletonScore_swigregister
2435 AngleSingletonScore_swigregister(AngleSingletonScore)
2438 """Proxy of C++ IMP::atom::BondEndpointsRefiner class"""
2439 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2441 """__init__(IMP::atom::BondEndpointsRefiner self) -> BondEndpointsRefiner"""
2442 this = _IMP_atom.new_BondEndpointsRefiner()
2443 try: self.this.append(this)
2444 except: self.this = this
2445 def do_get_inputs(self, *args):
2446 """do_get_inputs(BondEndpointsRefiner self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2447 return _IMP_atom.BondEndpointsRefiner_do_get_inputs(self, *args)
2449 def get_version_info(self):
2450 """get_version_info(BondEndpointsRefiner self) -> VersionInfo"""
2451 return _IMP_atom.BondEndpointsRefiner_get_version_info(self)
2454 """__str__(BondEndpointsRefiner self) -> std::string"""
2455 return _IMP_atom.BondEndpointsRefiner___str__(self)
2458 """__repr__(BondEndpointsRefiner self) -> std::string"""
2459 return _IMP_atom.BondEndpointsRefiner___repr__(self)
2462 return _object_cast_to_BondEndpointsRefiner(o)
2463 get_from = staticmethod(get_from)
2465 BondEndpointsRefiner_swigregister = _IMP_atom.BondEndpointsRefiner_swigregister
2466 BondEndpointsRefiner_swigregister(BondEndpointsRefiner)
2469 """Proxy of C++ IMP::atom::BondPairContainer class"""
2470 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2471 def __init__(self, *args):
2472 """__init__(IMP::atom::BondPairContainer self, SingletonContainer sc) -> BondPairContainer"""
2473 this = _IMP_atom.new_BondPairContainer(*args)
2474 try: self.this.append(this)
2475 except: self.this = this
2476 def do_get_inputs(self):
2477 """do_get_inputs(BondPairContainer self) -> IMP::kernel::ModelObjectsTemp"""
2478 return _IMP_atom.BondPairContainer_do_get_inputs(self)
2480 def do_apply(self, *args):
2481 """do_apply(BondPairContainer self, PairModifier sm)"""
2482 return _IMP_atom.BondPairContainer_do_apply(self, *args)
2484 def get_version_info(self):
2485 """get_version_info(BondPairContainer self) -> VersionInfo"""
2486 return _IMP_atom.BondPairContainer_get_version_info(self)
2489 """__str__(BondPairContainer self) -> std::string"""
2490 return _IMP_atom.BondPairContainer___str__(self)
2493 """__repr__(BondPairContainer self) -> std::string"""
2494 return _IMP_atom.BondPairContainer___repr__(self)
2497 return _object_cast_to_BondPairContainer(o)
2498 get_from = staticmethod(get_from)
2500 BondPairContainer_swigregister = _IMP_atom.BondPairContainer_swigregister
2501 BondPairContainer_swigregister(BondPairContainer)
2504 """Proxy of C++ IMP::atom::BondSingletonScore class"""
2505 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2506 def __init__(self, *args):
2507 """__init__(IMP::atom::BondSingletonScore self, UnaryFunction f) -> BondSingletonScore"""
2508 this = _IMP_atom.new_BondSingletonScore(*args)
2509 try: self.this.append(this)
2510 except: self.this = this
2511 def get_unary_function(self):
2512 """get_unary_function(BondSingletonScore self) -> UnaryFunction"""
2513 return _IMP_atom.BondSingletonScore_get_unary_function(self)
2515 def do_get_inputs(self, *args):
2516 """do_get_inputs(BondSingletonScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2517 return _IMP_atom.BondSingletonScore_do_get_inputs(self, *args)
2519 def get_version_info(self):
2520 """get_version_info(BondSingletonScore self) -> VersionInfo"""
2521 return _IMP_atom.BondSingletonScore_get_version_info(self)
2524 """__str__(BondSingletonScore self) -> std::string"""
2525 return _IMP_atom.BondSingletonScore___str__(self)
2528 """__repr__(BondSingletonScore self) -> std::string"""
2529 return _IMP_atom.BondSingletonScore___repr__(self)
2532 return _object_cast_to_BondSingletonScore(o)
2533 get_from = staticmethod(get_from)
2535 BondSingletonScore_swigregister = _IMP_atom.BondSingletonScore_swigregister
2536 BondSingletonScore_swigregister(BondSingletonScore)
2539 """Proxy of C++ IMP::atom::DihedralSingletonScore class"""
2540 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2542 """__init__(IMP::atom::DihedralSingletonScore self) -> DihedralSingletonScore"""
2543 this = _IMP_atom.new_DihedralSingletonScore()
2544 try: self.this.append(this)
2545 except: self.this = this
2546 def do_get_inputs(self, *args):
2547 """do_get_inputs(DihedralSingletonScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2548 return _IMP_atom.DihedralSingletonScore_do_get_inputs(self, *args)
2550 def get_version_info(self):
2551 """get_version_info(DihedralSingletonScore self) -> VersionInfo"""
2552 return _IMP_atom.DihedralSingletonScore_get_version_info(self)
2555 """__str__(DihedralSingletonScore self) -> std::string"""
2556 return _IMP_atom.DihedralSingletonScore___str__(self)
2559 """__repr__(DihedralSingletonScore self) -> std::string"""
2560 return _IMP_atom.DihedralSingletonScore___repr__(self)
2563 return _object_cast_to_DihedralSingletonScore(o)
2564 get_from = staticmethod(get_from)
2566 DihedralSingletonScore_swigregister = _IMP_atom.DihedralSingletonScore_swigregister
2567 DihedralSingletonScore_swigregister(DihedralSingletonScore)
2570 """Proxy of C++ IMP::atom::ImproperSingletonScore class"""
2571 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2572 def __init__(self, *args):
2573 """__init__(IMP::atom::ImproperSingletonScore self, UnaryFunction f) -> ImproperSingletonScore"""
2574 this = _IMP_atom.new_ImproperSingletonScore(*args)
2575 try: self.this.append(this)
2576 except: self.this = this
2577 def do_get_inputs(self, *args):
2578 """do_get_inputs(ImproperSingletonScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2579 return _IMP_atom.ImproperSingletonScore_do_get_inputs(self, *args)
2581 def get_version_info(self):
2582 """get_version_info(ImproperSingletonScore self) -> VersionInfo"""
2583 return _IMP_atom.ImproperSingletonScore_get_version_info(self)
2586 """__str__(ImproperSingletonScore self) -> std::string"""
2587 return _IMP_atom.ImproperSingletonScore___str__(self)
2590 """__repr__(ImproperSingletonScore self) -> std::string"""
2591 return _IMP_atom.ImproperSingletonScore___repr__(self)
2594 return _object_cast_to_ImproperSingletonScore(o)
2595 get_from = staticmethod(get_from)
2597 ImproperSingletonScore_swigregister = _IMP_atom.ImproperSingletonScore_swigregister
2598 ImproperSingletonScore_swigregister(ImproperSingletonScore)
2601 """Proxy of C++ IMP::atom::CenterOfMass class"""
2602 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2603 def get_constraint(self):
2604 """get_constraint(CenterOfMass self) -> Constraint"""
2605 return _IMP_atom.CenterOfMass_get_constraint(self)
2608 """get_mass(CenterOfMass self) -> IMP::Float"""
2609 return _IMP_atom.CenterOfMass_get_mass(self)
2611 def get_coordinate(self, *args):
2612 """get_coordinate(CenterOfMass self, int i) -> IMP::Float"""
2613 return _IMP_atom.CenterOfMass_get_coordinate(self, *args)
2615 def get_coordinates(self):
2616 """get_coordinates(CenterOfMass self) -> Vector3D"""
2617 return _IMP_atom.CenterOfMass_get_coordinates(self)
2619 def __init__(self, *args):
2621 __init__(IMP::atom::CenterOfMass self) -> CenterOfMass
2622 __init__(IMP::atom::CenterOfMass self, Model m, ::IMP::kernel::ParticleIndex id) -> CenterOfMass
2623 __init__(IMP::atom::CenterOfMass self, _ParticleAdaptor d) -> CenterOfMass
2625 this = _IMP_atom.new_CenterOfMass(*args)
2626 try: self.this.append(this)
2627 except: self.this = this
2628 def show(self, *args):
2630 show(CenterOfMass self, _ostream out=std::cout)
2631 show(CenterOfMass self)
2633 return _IMP_atom.CenterOfMass_show(self, *args)
2635 def setup_particle(*args):
2637 setup_particle(Model m, IMP::kernel::ParticleIndex pi, _ParticleIndexesAdaptor members) -> CenterOfMass
2638 setup_particle(_ParticleAdaptor decorator, _ParticleIndexesAdaptor members) -> CenterOfMass
2639 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Refiner refiner) -> CenterOfMass
2640 setup_particle(_ParticleAdaptor decorator, Refiner refiner) -> CenterOfMass
2642 return _IMP_atom.CenterOfMass_setup_particle(*args)
2644 setup_particle = staticmethod(setup_particle)
2645 def get_is_setup(*args):
2647 get_is_setup(_ParticleAdaptor p) -> bool
2648 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
2650 return _IMP_atom.CenterOfMass_get_is_setup(*args)
2652 get_is_setup = staticmethod(get_is_setup)
2653 def add_attribute(self, *args):
2655 add_attribute(CenterOfMass self, FloatKey k, IMP::Float v, bool opt)
2656 add_attribute(CenterOfMass self, FloatKey a0, IMP::Float a1)
2657 add_attribute(CenterOfMass self, IntKey a0, IMP::Int a1)
2658 add_attribute(CenterOfMass self, StringKey a0, IMP::String a1)
2659 add_attribute(CenterOfMass self, ParticleIndexKey a0, Particle a1)
2660 add_attribute(CenterOfMass self, ObjectKey a0, Object a1)
2662 return _IMP_atom.CenterOfMass_add_attribute(self, *args)
2664 def get_value(self, *args):
2666 get_value(CenterOfMass self, FloatKey a0) -> IMP::Float
2667 get_value(CenterOfMass self, IntKey a0) -> IMP::Int
2668 get_value(CenterOfMass self, StringKey a0) -> IMP::String
2669 get_value(CenterOfMass self, ParticleIndexKey a0) -> Particle
2670 get_value(CenterOfMass self, ObjectKey a0) -> Object
2672 return _IMP_atom.CenterOfMass_get_value(self, *args)
2674 def set_value(self, *args):
2676 set_value(CenterOfMass self, FloatKey a0, IMP::Float a1)
2677 set_value(CenterOfMass self, IntKey a0, IMP::Int a1)
2678 set_value(CenterOfMass self, StringKey a0, IMP::String a1)
2679 set_value(CenterOfMass self, ParticleIndexKey a0, Particle a1)
2680 set_value(CenterOfMass self, ObjectKey a0, Object a1)
2682 return _IMP_atom.CenterOfMass_set_value(self, *args)
2684 def remove_attribute(self, *args):
2686 remove_attribute(CenterOfMass self, FloatKey a0)
2687 remove_attribute(CenterOfMass self, IntKey a0)
2688 remove_attribute(CenterOfMass self, StringKey a0)
2689 remove_attribute(CenterOfMass self, ParticleIndexKey a0)
2690 remove_attribute(CenterOfMass self, ObjectKey a0)
2692 return _IMP_atom.CenterOfMass_remove_attribute(self, *args)
2694 def has_attribute(self, *args):
2696 has_attribute(CenterOfMass self, FloatKey a0) -> bool
2697 has_attribute(CenterOfMass self, IntKey a0) -> bool
2698 has_attribute(CenterOfMass self, StringKey a0) -> bool
2699 has_attribute(CenterOfMass self, ParticleIndexKey a0) -> bool
2700 has_attribute(CenterOfMass self, ObjectKey a0) -> bool
2702 return _IMP_atom.CenterOfMass_has_attribute(self, *args)
2704 def get_derivative(self, *args):
2705 """get_derivative(CenterOfMass self, FloatKey a0) -> double"""
2706 return _IMP_atom.CenterOfMass_get_derivative(self, *args)
2709 """get_name(CenterOfMass self) -> std::string"""
2710 return _IMP_atom.CenterOfMass_get_name(self)
2712 def clear_caches(self):
2713 """clear_caches(CenterOfMass self)"""
2714 return _IMP_atom.CenterOfMass_clear_caches(self)
2716 def set_name(self, *args):
2717 """set_name(CenterOfMass self, std::string a0)"""
2718 return _IMP_atom.CenterOfMass_set_name(self, *args)
2721 """set_check_level(CenterOfMass self, IMP::base::CheckLevel a0)"""
2722 return _IMP_atom.CenterOfMass_set_check_level(self, *args)
2724 def add_to_derivative(self, *args):
2725 """add_to_derivative(CenterOfMass self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2726 return _IMP_atom.CenterOfMass_add_to_derivative(self, *args)
2728 def set_is_optimized(self, *args):
2729 """set_is_optimized(CenterOfMass self, FloatKey a0, bool a1)"""
2730 return _IMP_atom.CenterOfMass_set_is_optimized(self, *args)
2732 def get_is_optimized(self, *args):
2733 """get_is_optimized(CenterOfMass self, FloatKey a0) -> bool"""
2734 return _IMP_atom.CenterOfMass_get_is_optimized(self, *args)
2737 """get_check_level(CenterOfMass self) -> IMP::base::CheckLevel"""
2738 return _IMP_atom.CenterOfMass_get_check_level(self)
2740 def __eq__(self, *args):
2742 __eq__(CenterOfMass self, CenterOfMass o) -> bool
2743 __eq__(CenterOfMass self, Particle d) -> bool
2745 return _IMP_atom.CenterOfMass___eq__(self, *args)
2747 def __ne__(self, *args):
2749 __ne__(CenterOfMass self, CenterOfMass o) -> bool
2750 __ne__(CenterOfMass self, Particle d) -> bool
2752 return _IMP_atom.CenterOfMass___ne__(self, *args)
2754 def __le__(self, *args):
2756 __le__(CenterOfMass self, CenterOfMass o) -> bool
2757 __le__(CenterOfMass self, Particle d) -> bool
2759 return _IMP_atom.CenterOfMass___le__(self, *args)
2761 def __lt__(self, *args):
2763 __lt__(CenterOfMass self, CenterOfMass o) -> bool
2764 __lt__(CenterOfMass self, Particle d) -> bool
2766 return _IMP_atom.CenterOfMass___lt__(self, *args)
2768 def __ge__(self, *args):
2770 __ge__(CenterOfMass self, CenterOfMass o) -> bool
2771 __ge__(CenterOfMass self, Particle d) -> bool
2773 return _IMP_atom.CenterOfMass___ge__(self, *args)
2775 def __gt__(self, *args):
2777 __gt__(CenterOfMass self, CenterOfMass o) -> bool
2778 __gt__(CenterOfMass self, Particle d) -> bool
2780 return _IMP_atom.CenterOfMass___gt__(self, *args)
2783 """__hash__(CenterOfMass self) -> std::size_t"""
2784 return _IMP_atom.CenterOfMass___hash__(self)
2787 """__str__(CenterOfMass self) -> std::string"""
2788 return _IMP_atom.CenterOfMass___str__(self)
2791 """__repr__(CenterOfMass self) -> std::string"""
2792 return _IMP_atom.CenterOfMass___repr__(self)
2794 __swig_destroy__ = _IMP_atom.delete_CenterOfMass
2795 __del__ =
lambda self :
None;
2796 CenterOfMass_swigregister = _IMP_atom.CenterOfMass_swigregister
2797 CenterOfMass_swigregister(CenterOfMass)
2799 def CenterOfMass_setup_particle(*args):
2801 setup_particle(Model m, IMP::kernel::ParticleIndex pi, _ParticleIndexesAdaptor members) -> CenterOfMass
2802 setup_particle(_ParticleAdaptor decorator, _ParticleIndexesAdaptor members) -> CenterOfMass
2803 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Refiner refiner) -> CenterOfMass
2804 CenterOfMass_setup_particle(_ParticleAdaptor decorator, Refiner refiner) -> CenterOfMass
2806 return _IMP_atom.CenterOfMass_setup_particle(*args)
2808 def CenterOfMass_get_is_setup(*args):
2810 get_is_setup(_ParticleAdaptor p) -> bool
2811 CenterOfMass_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
2813 return _IMP_atom.CenterOfMass_get_is_setup(*args)
2816 """Proxy of C++ IMP::atom::CoverBond class"""
2817 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2819 """__init__(IMP::atom::CoverBond self) -> CoverBond"""
2820 this = _IMP_atom.new_CoverBond()
2821 try: self.this.append(this)
2822 except: self.this = this
2823 def do_get_inputs(self, *args):
2824 """do_get_inputs(CoverBond self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2825 return _IMP_atom.CoverBond_do_get_inputs(self, *args)
2827 def do_get_outputs(self, *args):
2828 """do_get_outputs(CoverBond self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2829 return _IMP_atom.CoverBond_do_get_outputs(self, *args)
2831 def get_version_info(self):
2832 """get_version_info(CoverBond self) -> VersionInfo"""
2833 return _IMP_atom.CoverBond_get_version_info(self)
2836 """__str__(CoverBond self) -> std::string"""
2837 return _IMP_atom.CoverBond___str__(self)
2840 """__repr__(CoverBond self) -> std::string"""
2841 return _IMP_atom.CoverBond___repr__(self)
2844 return _object_cast_to_CoverBond(o)
2845 get_from = staticmethod(get_from)
2847 CoverBond_swigregister = _IMP_atom.CoverBond_swigregister
2848 CoverBond_swigregister(CoverBond)
2851 """Proxy of C++ IMP::atom::Simulator class"""
2852 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2853 def __init__(self, *args):
2855 __init__(IMP::atom::Simulator self, Model m, std::string name="Simulator %1%", double wave_factor=1.0) -> Simulator
2856 __init__(IMP::atom::Simulator self, Model m, std::string name="Simulator %1%") -> Simulator
2857 __init__(IMP::atom::Simulator self, Model m) -> Simulator
2859 if self.__class__ == Simulator:
2863 this = _IMP_atom.new_Simulator(_self, *args)
2864 try: self.this.append(this)
2865 except: self.this = this
2866 if self.__class__ != Simulator:
2868 IMP.base._director_objects.register(self)
2872 def simulate(self, *args):
2873 """simulate(Simulator self, double time_in_fs) -> double"""
2874 return _IMP_atom.Simulator_simulate(self, *args)
2876 def simulate_wave(self, *args):
2878 simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0, double base=1.5) -> double
2879 simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0) -> double
2880 simulate_wave(Simulator self, double time_in_fs) -> double
2882 return _IMP_atom.Simulator_simulate_wave(self, *args)
2884 def get_temperature(self):
2885 """get_temperature(Simulator self) -> double"""
2886 return _IMP_atom.Simulator_get_temperature(self)
2888 def set_temperature(self, *args):
2889 """set_temperature(Simulator self, double d)"""
2890 return _IMP_atom.Simulator_set_temperature(self, *args)
2892 def set_maximum_time_step(self, *args):
2893 """set_maximum_time_step(Simulator self, double ts)"""
2894 return _IMP_atom.Simulator_set_maximum_time_step(self, *args)
2896 def get_maximum_time_step(self):
2897 """get_maximum_time_step(Simulator self) -> double"""
2898 return _IMP_atom.Simulator_get_maximum_time_step(self)
2900 def get_last_time_step(self):
2901 """get_last_time_step(Simulator self) -> double"""
2902 return _IMP_atom.Simulator_get_last_time_step(self)
2904 def set_time_step(self, *args):
2905 """set_time_step(Simulator self, double ts)"""
2906 return _IMP_atom.Simulator_set_time_step(self, *args)
2909 """get_kt(Simulator self) -> double"""
2910 return _IMP_atom.Simulator_get_kt(self)
2912 def get_current_time(self):
2913 """get_current_time(Simulator self) -> double"""
2914 return _IMP_atom.Simulator_get_current_time(self)
2916 def set_current_time(self, *args):
2917 """set_current_time(Simulator self, double ct)"""
2918 return _IMP_atom.Simulator_set_current_time(self, *args)
2920 def get_simulation_particles(self):
2921 """get_simulation_particles(Simulator self) -> IMP::kernel::ParticlesTemp"""
2922 return _IMP_atom.Simulator_get_simulation_particles(self)
2924 def get_simulation_particle_indexes(self):
2925 """get_simulation_particle_indexes(Simulator self) -> IMP::kernel::ParticleIndexes"""
2926 return _IMP_atom.Simulator_get_simulation_particle_indexes(self)
2928 def remove_particle(self, *args):
2929 """remove_particle(Simulator self, Particle d)"""
2930 return _IMP_atom.Simulator_remove_particle(self, *args)
2932 def remove_particles(self, *args):
2933 """remove_particles(Simulator self, IMP::kernel::Particles const & d)"""
2934 return _IMP_atom.Simulator_remove_particles(self, *args)
2936 def set_particles(self, *args):
2937 """set_particles(Simulator self, IMP::kernel::Particles const & ps)"""
2938 return _IMP_atom.Simulator_set_particles(self, *args)
2940 def set_particles_order(self, *args):
2941 """set_particles_order(Simulator self, IMP::kernel::Particles const & objs)"""
2942 return _IMP_atom.Simulator_set_particles_order(self, *args)
2945 """add_particle(Simulator self, Particle obj) -> unsigned int"""
2946 return _IMP_atom.Simulator_add_particle(self, *args)
2949 """add_particles(Simulator self, IMP::kernel::Particles const & objs)"""
2950 return _IMP_atom.Simulator_add_particles(self, *args)
2952 def clear_particles(self):
2953 """clear_particles(Simulator self)"""
2954 return _IMP_atom.Simulator_clear_particles(self)
2956 def get_number_of_particles(self):
2957 """get_number_of_particles(Simulator self) -> unsigned int"""
2958 return _IMP_atom.Simulator_get_number_of_particles(self)
2960 def get_has_particles(self):
2961 """get_has_particles(Simulator self) -> bool"""
2962 return _IMP_atom.Simulator_get_has_particles(self)
2964 def get_particle(self, *args):
2965 """get_particle(Simulator self, unsigned int i) -> Particle"""
2966 return _IMP_atom.Simulator_get_particle(self, *args)
2969 """get_particles(Simulator self) -> IMP::kernel::Particles"""
2970 return _IMP_atom.Simulator_get_particles(self)
2972 def reserve_particles(self, *args):
2973 """reserve_particles(Simulator self, unsigned int sz)"""
2974 return _IMP_atom.Simulator_reserve_particles(self, *args)
2976 def do_optimize(self, *args):
2977 """do_optimize(Simulator self, unsigned int max_steps) -> IMP::Float"""
2978 return _IMP_atom.Simulator_do_optimize(self, *args)
2980 def setup(self, *args):
2981 """setup(Simulator self, IMP::kernel::ParticleIndexes const & arg0)"""
2982 return _IMP_atom.Simulator_setup(self, *args)
2984 def do_step(self, *args):
2985 """do_step(Simulator self, IMP::kernel::ParticleIndexes const & sc, double dt) -> double"""
2986 return _IMP_atom.Simulator_do_step(self, *args)
2988 def get_is_simulation_particle(self, *args):
2989 """get_is_simulation_particle(Simulator self, IMP::kernel::ParticleIndex p) -> bool"""
2990 return _IMP_atom.Simulator_get_is_simulation_particle(self, *args)
2993 """__str__(Simulator self) -> std::string"""
2994 return _IMP_atom.Simulator___str__(self)
2997 """__repr__(Simulator self) -> std::string"""
2998 return _IMP_atom.Simulator___repr__(self)
3001 return _object_cast_to_Simulator(o)
3002 get_from = staticmethod(get_from)
3004 def get_type_name(self):
3005 return self.__class__.__name__
3006 def do_show(self, out):
3008 def get_version_info(self):
3009 if"IMP::atom" ==
"IMP":
3010 return VersionInfo(
"python",
"0")
3012 return IMP.VersionInfo(
"python",
"0")
3014 return _object_cast_to_Simulator(o)
3015 get_from = staticmethod(get_from)
3017 __swig_destroy__ = _IMP_atom.delete_Simulator
3018 __del__ =
lambda self :
None;
3019 def __disown__(self):
3021 _IMP_atom.disown_Simulator(self)
3022 return weakref_proxy(self)
3023 def do_destroy(self):
3024 """do_destroy(Simulator self)"""
3025 return _IMP_atom.Simulator_do_destroy(self)
3027 def handle_set_has_required_score_states(self, *args):
3028 """handle_set_has_required_score_states(Simulator self, bool arg0)"""
3029 return _IMP_atom.Simulator_handle_set_has_required_score_states(self, *args)
3031 def do_get_inputs(self):
3032 """do_get_inputs(Simulator self) -> IMP::kernel::ModelObjectsTemp"""
3033 return _IMP_atom.Simulator_do_get_inputs(self)
3035 def do_get_outputs(self):
3036 """do_get_outputs(Simulator self) -> IMP::kernel::ModelObjectsTemp"""
3037 return _IMP_atom.Simulator_do_get_outputs(self)
3039 def do_get_interactions(self):
3040 """do_get_interactions(Simulator self) -> IMP::kernel::ModelObjectsTemps"""
3041 return _IMP_atom.Simulator_do_get_interactions(self)
3043 Simulator_swigregister = _IMP_atom.Simulator_swigregister
3044 Simulator_swigregister(Simulator)
3047 def get_energy_in_femto_joules(*args):
3048 """get_energy_in_femto_joules(double energy_in_kcal_per_mol) -> double"""
3049 return _IMP_atom.get_energy_in_femto_joules(*args)
3051 def get_force_in_femto_newtons(*args):
3052 """get_force_in_femto_newtons(double force_in_kcal_per_mol_per_angstrom) -> double"""
3053 return _IMP_atom.get_force_in_femto_newtons(*args)
3055 def get_spring_constant_in_femto_newtons_per_angstrom(*args):
3056 """get_spring_constant_in_femto_newtons_per_angstrom(double k_in_kcal_per_mol_per_angstrom_square) -> double"""
3057 return _IMP_atom.get_spring_constant_in_femto_newtons_per_angstrom(*args)
3058 class BrownianDynamics(Simulator):
3059 """Proxy of C++ IMP::atom::BrownianDynamics class"""
3060 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3061 def __init__(self, *args):
3063 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name="BrownianDynamics%1%", double wave_factor=1.0) -> BrownianDynamics
3064 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name="BrownianDynamics%1%") -> BrownianDynamics
3065 __init__(IMP::atom::BrownianDynamics self, Model m) -> BrownianDynamics
3067 this = _IMP_atom.new_BrownianDynamics(*args)
3068 try: self.this.append(this)
3069 except: self.this = this
3070 def set_maximum_move(self, *args):
3071 """set_maximum_move(BrownianDynamics self, double ms)"""
3072 return _IMP_atom.BrownianDynamics_set_maximum_move(self, *args)
3074 def set_use_stochastic_runge_kutta(self, *args):
3075 """set_use_stochastic_runge_kutta(BrownianDynamics self, bool tf)"""
3076 return _IMP_atom.BrownianDynamics_set_use_stochastic_runge_kutta(self, *args)
3078 def get_version_info(self):
3079 """get_version_info(BrownianDynamics self) -> VersionInfo"""
3080 return _IMP_atom.BrownianDynamics_get_version_info(self)
3083 """__str__(BrownianDynamics self) -> std::string"""
3084 return _IMP_atom.BrownianDynamics___str__(self)
3087 """__repr__(BrownianDynamics self) -> std::string"""
3088 return _IMP_atom.BrownianDynamics___repr__(self)
3091 return _object_cast_to_BrownianDynamics(o)
3092 get_from = staticmethod(get_from)
3094 BrownianDynamics_swigregister = _IMP_atom.BrownianDynamics_swigregister
3095 BrownianDynamics_swigregister(BrownianDynamics)
3099 """get_maximum_time_step_estimate(BrownianDynamics bd) -> double"""
3100 return _IMP_atom.get_maximum_time_step_estimate(*args)
3102 def get_harmonic_sigma(*args):
3103 """get_harmonic_sigma(double D, double f) -> double"""
3104 return _IMP_atom.get_harmonic_sigma(*args)
3106 """Proxy of C++ IMP::atom::Diffusion class"""
3107 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3108 def __init__(self, *args):
3110 __init__(IMP::atom::Diffusion self) -> Diffusion
3111 __init__(IMP::atom::Diffusion self, Model m, ::IMP::kernel::ParticleIndex id) -> Diffusion
3112 __init__(IMP::atom::Diffusion self, _ParticleAdaptor d) -> Diffusion
3114 this = _IMP_atom.new_Diffusion(*args)
3115 try: self.this.append(this)
3116 except: self.this = this
3117 def show(self, *args):
3119 show(Diffusion self, _ostream out=std::cout)
3120 show(Diffusion self)
3122 return _IMP_atom.Diffusion_show(self, *args)
3124 def setup_particle(*args):
3126 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float D) -> Diffusion
3127 setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
3128 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
3129 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
3130 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Diffusion
3131 setup_particle(_ParticleAdaptor decorator) -> Diffusion
3133 return _IMP_atom.Diffusion_setup_particle(*args)
3135 setup_particle = staticmethod(setup_particle)
3136 def get_is_setup(*args):
3138 get_is_setup(_ParticleAdaptor p) -> bool
3139 get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
3141 return _IMP_atom.Diffusion_get_is_setup(*args)
3143 get_is_setup = staticmethod(get_is_setup)
3144 def set_diffusion_coefficient(self, *args):
3145 """set_diffusion_coefficient(Diffusion self, double d)"""
3146 return _IMP_atom.Diffusion_set_diffusion_coefficient(self, *args)
3149 """get_diffusion_coefficient(Diffusion self) -> double"""
3150 return _IMP_atom.Diffusion_get_diffusion_coefficient(self)
3152 def get_diffusion_coefficient_key():
3153 """get_diffusion_coefficient_key() -> FloatKey"""
3154 return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
3156 get_diffusion_coefficient_key = staticmethod(get_diffusion_coefficient_key)
3157 def add_attribute(self, *args):
3159 add_attribute(Diffusion self, FloatKey k, IMP::Float v, bool opt)
3160 add_attribute(Diffusion self, FloatKey a0, IMP::Float a1)
3161 add_attribute(Diffusion self, IntKey a0, IMP::Int a1)
3162 add_attribute(Diffusion self, StringKey a0, IMP::String a1)
3163 add_attribute(Diffusion self, ParticleIndexKey a0, Particle a1)
3164 add_attribute(Diffusion self, ObjectKey a0, Object a1)
3166 return _IMP_atom.Diffusion_add_attribute(self, *args)
3168 def get_value(self, *args):
3170 get_value(Diffusion self, FloatKey a0) -> IMP::Float
3171 get_value(Diffusion self, IntKey a0) -> IMP::Int
3172 get_value(Diffusion self, StringKey a0) -> IMP::String
3173 get_value(Diffusion self, ParticleIndexKey a0) -> Particle
3174 get_value(Diffusion self, ObjectKey a0) -> Object
3176 return _IMP_atom.Diffusion_get_value(self, *args)
3178 def set_value(self, *args):
3180 set_value(Diffusion self, FloatKey a0, IMP::Float a1)
3181 set_value(Diffusion self, IntKey a0, IMP::Int a1)
3182 set_value(Diffusion self, StringKey a0, IMP::String a1)
3183 set_value(Diffusion self, ParticleIndexKey a0, Particle a1)
3184 set_value(Diffusion self, ObjectKey a0, Object a1)
3186 return _IMP_atom.Diffusion_set_value(self, *args)
3188 def remove_attribute(self, *args):
3190 remove_attribute(Diffusion self, FloatKey a0)
3191 remove_attribute(Diffusion self, IntKey a0)
3192 remove_attribute(Diffusion self, StringKey a0)
3193 remove_attribute(Diffusion self, ParticleIndexKey a0)
3194 remove_attribute(Diffusion self, ObjectKey a0)
3196 return _IMP_atom.Diffusion_remove_attribute(self, *args)
3198 def has_attribute(self, *args):
3200 has_attribute(Diffusion self, FloatKey a0) -> bool
3201 has_attribute(Diffusion self, IntKey a0) -> bool
3202 has_attribute(Diffusion self, StringKey a0) -> bool
3203 has_attribute(Diffusion self, ParticleIndexKey a0) -> bool
3204 has_attribute(Diffusion self, ObjectKey a0) -> bool
3206 return _IMP_atom.Diffusion_has_attribute(self, *args)
3208 def get_derivative(self, *args):
3209 """get_derivative(Diffusion self, FloatKey a0) -> double"""
3210 return _IMP_atom.Diffusion_get_derivative(self, *args)
3213 """get_name(Diffusion self) -> std::string"""
3214 return _IMP_atom.Diffusion_get_name(self)
3216 def clear_caches(self):
3217 """clear_caches(Diffusion self)"""
3218 return _IMP_atom.Diffusion_clear_caches(self)
3220 def set_name(self, *args):
3221 """set_name(Diffusion self, std::string a0)"""
3222 return _IMP_atom.Diffusion_set_name(self, *args)
3225 """set_check_level(Diffusion self, IMP::base::CheckLevel a0)"""
3226 return _IMP_atom.Diffusion_set_check_level(self, *args)
3228 def add_to_derivative(self, *args):
3229 """add_to_derivative(Diffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3230 return _IMP_atom.Diffusion_add_to_derivative(self, *args)
3232 def set_is_optimized(self, *args):
3233 """set_is_optimized(Diffusion self, FloatKey a0, bool a1)"""
3234 return _IMP_atom.Diffusion_set_is_optimized(self, *args)
3236 def get_is_optimized(self, *args):
3237 """get_is_optimized(Diffusion self, FloatKey a0) -> bool"""
3238 return _IMP_atom.Diffusion_get_is_optimized(self, *args)
3241 """get_check_level(Diffusion self) -> IMP::base::CheckLevel"""
3242 return _IMP_atom.Diffusion_get_check_level(self)
3244 def __eq__(self, *args):
3246 __eq__(Diffusion self, Diffusion o) -> bool
3247 __eq__(Diffusion self, Particle d) -> bool
3249 return _IMP_atom.Diffusion___eq__(self, *args)
3251 def __ne__(self, *args):
3253 __ne__(Diffusion self, Diffusion o) -> bool
3254 __ne__(Diffusion self, Particle d) -> bool
3256 return _IMP_atom.Diffusion___ne__(self, *args)
3258 def __le__(self, *args):
3260 __le__(Diffusion self, Diffusion o) -> bool
3261 __le__(Diffusion self, Particle d) -> bool
3263 return _IMP_atom.Diffusion___le__(self, *args)
3265 def __lt__(self, *args):
3267 __lt__(Diffusion self, Diffusion o) -> bool
3268 __lt__(Diffusion self, Particle d) -> bool
3270 return _IMP_atom.Diffusion___lt__(self, *args)
3272 def __ge__(self, *args):
3274 __ge__(Diffusion self, Diffusion o) -> bool
3275 __ge__(Diffusion self, Particle d) -> bool
3277 return _IMP_atom.Diffusion___ge__(self, *args)
3279 def __gt__(self, *args):
3281 __gt__(Diffusion self, Diffusion o) -> bool
3282 __gt__(Diffusion self, Particle d) -> bool
3284 return _IMP_atom.Diffusion___gt__(self, *args)
3287 """__hash__(Diffusion self) -> std::size_t"""
3288 return _IMP_atom.Diffusion___hash__(self)
3291 """__str__(Diffusion self) -> std::string"""
3292 return _IMP_atom.Diffusion___str__(self)
3295 """__repr__(Diffusion self) -> std::string"""
3296 return _IMP_atom.Diffusion___repr__(self)
3298 __swig_destroy__ = _IMP_atom.delete_Diffusion
3299 __del__ =
lambda self :
None;
3300 Diffusion_swigregister = _IMP_atom.Diffusion_swigregister
3301 Diffusion_swigregister(Diffusion)
3303 def Diffusion_setup_particle(*args):
3305 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float D) -> Diffusion
3306 setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
3307 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
3308 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
3309 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Diffusion
3310 Diffusion_setup_particle(_ParticleAdaptor decorator) -> Diffusion
3312 return _IMP_atom.Diffusion_setup_particle(*args)
3314 def Diffusion_get_is_setup(*args):
3316 get_is_setup(_ParticleAdaptor p) -> bool
3317 Diffusion_get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
3319 return _IMP_atom.Diffusion_get_is_setup(*args)
3321 def Diffusion_get_diffusion_coefficient_key():
3322 """Diffusion_get_diffusion_coefficient_key() -> FloatKey"""
3323 return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
3326 def get_diffusion_coefficient_from_cm2_per_second(*args):
3327 """get_diffusion_coefficient_from_cm2_per_second(double din) -> double"""
3328 return _IMP_atom.get_diffusion_coefficient_from_cm2_per_second(*args)
3329 class RigidBodyDiffusion(Diffusion):
3330 """Proxy of C++ IMP::atom::RigidBodyDiffusion class"""
3331 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3332 def __init__(self, *args):
3334 __init__(IMP::atom::RigidBodyDiffusion self) -> RigidBodyDiffusion
3335 __init__(IMP::atom::RigidBodyDiffusion self, Model m, ::IMP::kernel::ParticleIndex id) -> RigidBodyDiffusion
3336 __init__(IMP::atom::RigidBodyDiffusion self, _ParticleAdaptor d) -> RigidBodyDiffusion
3338 this = _IMP_atom.new_RigidBodyDiffusion(*args)
3339 try: self.this.append(this)
3340 except: self.this = this
3341 def show(self, *args):
3343 show(RigidBodyDiffusion self, _ostream out=std::cout)
3344 show(RigidBodyDiffusion self)
3346 return _IMP_atom.RigidBodyDiffusion_show(self, *args)
3348 def setup_particle(*args):
3350 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> RigidBodyDiffusion
3351 setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
3353 return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
3355 setup_particle = staticmethod(setup_particle)
3357 """get_rotational_diffusion_coefficient(RigidBodyDiffusion self) -> double"""
3358 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient(self)
3360 def set_rotational_diffusion_coefficient(self, *args):
3361 """set_rotational_diffusion_coefficient(RigidBodyDiffusion self, double d)"""
3362 return _IMP_atom.RigidBodyDiffusion_set_rotational_diffusion_coefficient(self, *args)
3364 def get_is_setup(*args):
3366 get_is_setup(_ParticleAdaptor p) -> bool
3367 get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
3369 return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
3371 get_is_setup = staticmethod(get_is_setup)
3372 def get_rotational_diffusion_coefficient_key():
3373 """get_rotational_diffusion_coefficient_key() -> FloatKey"""
3374 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
3376 get_rotational_diffusion_coefficient_key = staticmethod(get_rotational_diffusion_coefficient_key)
3377 def add_attribute(self, *args):
3379 add_attribute(RigidBodyDiffusion self, FloatKey k, IMP::Float v, bool opt)
3380 add_attribute(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
3381 add_attribute(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
3382 add_attribute(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
3383 add_attribute(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
3384 add_attribute(RigidBodyDiffusion self, ObjectKey a0, Object a1)
3386 return _IMP_atom.RigidBodyDiffusion_add_attribute(self, *args)
3388 def get_value(self, *args):
3390 get_value(RigidBodyDiffusion self, FloatKey a0) -> IMP::Float
3391 get_value(RigidBodyDiffusion self, IntKey a0) -> IMP::Int
3392 get_value(RigidBodyDiffusion self, StringKey a0) -> IMP::String
3393 get_value(RigidBodyDiffusion self, ParticleIndexKey a0) -> Particle
3394 get_value(RigidBodyDiffusion self, ObjectKey a0) -> Object
3396 return _IMP_atom.RigidBodyDiffusion_get_value(self, *args)
3398 def set_value(self, *args):
3400 set_value(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
3401 set_value(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
3402 set_value(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
3403 set_value(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
3404 set_value(RigidBodyDiffusion self, ObjectKey a0, Object a1)
3406 return _IMP_atom.RigidBodyDiffusion_set_value(self, *args)
3408 def remove_attribute(self, *args):
3410 remove_attribute(RigidBodyDiffusion self, FloatKey a0)
3411 remove_attribute(RigidBodyDiffusion self, IntKey a0)
3412 remove_attribute(RigidBodyDiffusion self, StringKey a0)
3413 remove_attribute(RigidBodyDiffusion self, ParticleIndexKey a0)
3414 remove_attribute(RigidBodyDiffusion self, ObjectKey a0)
3416 return _IMP_atom.RigidBodyDiffusion_remove_attribute(self, *args)
3418 def has_attribute(self, *args):
3420 has_attribute(RigidBodyDiffusion self, FloatKey a0) -> bool
3421 has_attribute(RigidBodyDiffusion self, IntKey a0) -> bool
3422 has_attribute(RigidBodyDiffusion self, StringKey a0) -> bool
3423 has_attribute(RigidBodyDiffusion self, ParticleIndexKey a0) -> bool
3424 has_attribute(RigidBodyDiffusion self, ObjectKey a0) -> bool
3426 return _IMP_atom.RigidBodyDiffusion_has_attribute(self, *args)
3428 def get_derivative(self, *args):
3429 """get_derivative(RigidBodyDiffusion self, FloatKey a0) -> double"""
3430 return _IMP_atom.RigidBodyDiffusion_get_derivative(self, *args)
3433 """get_name(RigidBodyDiffusion self) -> std::string"""
3434 return _IMP_atom.RigidBodyDiffusion_get_name(self)
3436 def clear_caches(self):
3437 """clear_caches(RigidBodyDiffusion self)"""
3438 return _IMP_atom.RigidBodyDiffusion_clear_caches(self)
3440 def set_name(self, *args):
3441 """set_name(RigidBodyDiffusion self, std::string a0)"""
3442 return _IMP_atom.RigidBodyDiffusion_set_name(self, *args)
3445 """set_check_level(RigidBodyDiffusion self, IMP::base::CheckLevel a0)"""
3446 return _IMP_atom.RigidBodyDiffusion_set_check_level(self, *args)
3448 def add_to_derivative(self, *args):
3449 """add_to_derivative(RigidBodyDiffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3450 return _IMP_atom.RigidBodyDiffusion_add_to_derivative(self, *args)
3452 def set_is_optimized(self, *args):
3453 """set_is_optimized(RigidBodyDiffusion self, FloatKey a0, bool a1)"""
3454 return _IMP_atom.RigidBodyDiffusion_set_is_optimized(self, *args)
3456 def get_is_optimized(self, *args):
3457 """get_is_optimized(RigidBodyDiffusion self, FloatKey a0) -> bool"""
3458 return _IMP_atom.RigidBodyDiffusion_get_is_optimized(self, *args)
3461 """get_check_level(RigidBodyDiffusion self) -> IMP::base::CheckLevel"""
3462 return _IMP_atom.RigidBodyDiffusion_get_check_level(self)
3464 def __eq__(self, *args):
3466 __eq__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3467 __eq__(RigidBodyDiffusion self, Particle d) -> bool
3469 return _IMP_atom.RigidBodyDiffusion___eq__(self, *args)
3471 def __ne__(self, *args):
3473 __ne__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3474 __ne__(RigidBodyDiffusion self, Particle d) -> bool
3476 return _IMP_atom.RigidBodyDiffusion___ne__(self, *args)
3478 def __le__(self, *args):
3480 __le__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3481 __le__(RigidBodyDiffusion self, Particle d) -> bool
3483 return _IMP_atom.RigidBodyDiffusion___le__(self, *args)
3485 def __lt__(self, *args):
3487 __lt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3488 __lt__(RigidBodyDiffusion self, Particle d) -> bool
3490 return _IMP_atom.RigidBodyDiffusion___lt__(self, *args)
3492 def __ge__(self, *args):
3494 __ge__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3495 __ge__(RigidBodyDiffusion self, Particle d) -> bool
3497 return _IMP_atom.RigidBodyDiffusion___ge__(self, *args)
3499 def __gt__(self, *args):
3501 __gt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3502 __gt__(RigidBodyDiffusion self, Particle d) -> bool
3504 return _IMP_atom.RigidBodyDiffusion___gt__(self, *args)
3507 """__hash__(RigidBodyDiffusion self) -> std::size_t"""
3508 return _IMP_atom.RigidBodyDiffusion___hash__(self)
3511 """__str__(RigidBodyDiffusion self) -> std::string"""
3512 return _IMP_atom.RigidBodyDiffusion___str__(self)
3515 """__repr__(RigidBodyDiffusion self) -> std::string"""
3516 return _IMP_atom.RigidBodyDiffusion___repr__(self)
3518 __swig_destroy__ = _IMP_atom.delete_RigidBodyDiffusion
3519 __del__ =
lambda self :
None;
3520 RigidBodyDiffusion_swigregister = _IMP_atom.RigidBodyDiffusion_swigregister
3521 RigidBodyDiffusion_swigregister(RigidBodyDiffusion)
3523 def RigidBodyDiffusion_setup_particle(*args):
3525 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> RigidBodyDiffusion
3526 RigidBodyDiffusion_setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
3528 return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
3530 def RigidBodyDiffusion_get_is_setup(*args):
3532 get_is_setup(_ParticleAdaptor p) -> bool
3533 RigidBodyDiffusion_get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
3535 return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
3537 def RigidBodyDiffusion_get_rotational_diffusion_coefficient_key():
3538 """RigidBodyDiffusion_get_rotational_diffusion_coefficient_key() -> FloatKey"""
3539 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
3541 class Chain(Hierarchy):
3542 """Proxy of C++ IMP::atom::Chain class"""
3543 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3544 def __init__(self, *args):
3546 __init__(IMP::atom::Chain self) -> Chain
3547 __init__(IMP::atom::Chain self, Model m, ::IMP::kernel::ParticleIndex id) -> Chain
3548 __init__(IMP::atom::Chain self, _ParticleAdaptor d) -> Chain
3550 this = _IMP_atom.new_Chain(*args)
3551 try: self.this.append(this)
3552 except: self.this = this
3553 def show(self, *args):
3555 show(Chain self, _ostream out=std::cout)
3558 return _IMP_atom.Chain_show(self, *args)
3560 def setup_particle(*args):
3562 setup_particle(Model m, IMP::kernel::ParticleIndex pi, std::string id) -> Chain
3563 setup_particle(_ParticleAdaptor decorator, std::string id) -> Chain
3564 setup_particle(Model m, IMP::kernel::ParticleIndex pi, char id) -> Chain
3565 setup_particle(_ParticleAdaptor decorator, char id) -> Chain
3566 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Chain other) -> Chain
3567 setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
3569 return _IMP_atom.Chain_setup_particle(*args)
3571 setup_particle = staticmethod(setup_particle)
3572 def get_is_setup(*args):
3574 get_is_setup(_ParticleAdaptor p) -> bool
3575 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
3577 return _IMP_atom.Chain_get_is_setup(*args)
3579 get_is_setup = staticmethod(get_is_setup)
3581 """get_id(Chain self) -> std::string"""
3582 return _IMP_atom.Chain_get_id(self)
3584 def get_id_char(self):
3585 """get_id_char(Chain self) -> char"""
3586 return _IMP_atom.Chain_get_id_char(self)
3588 def set_id(self, *args):
3589 """set_id(Chain self, std::string c)"""
3590 return _IMP_atom.Chain_set_id(self, *args)
3593 """get_id_key() -> StringKey"""
3594 return _IMP_atom.Chain_get_id_key()
3596 get_id_key = staticmethod(get_id_key)
3597 def add_attribute(self, *args):
3599 add_attribute(Chain self, FloatKey k, IMP::Float v, bool opt)
3600 add_attribute(Chain self, FloatKey a0, IMP::Float a1)
3601 add_attribute(Chain self, IntKey a0, IMP::Int a1)
3602 add_attribute(Chain self, StringKey a0, IMP::String a1)
3603 add_attribute(Chain self, ParticleIndexKey a0, Particle a1)
3604 add_attribute(Chain self, ObjectKey a0, Object a1)
3606 return _IMP_atom.Chain_add_attribute(self, *args)
3608 def get_value(self, *args):
3610 get_value(Chain self, FloatKey a0) -> IMP::Float
3611 get_value(Chain self, IntKey a0) -> IMP::Int
3612 get_value(Chain self, StringKey a0) -> IMP::String
3613 get_value(Chain self, ParticleIndexKey a0) -> Particle
3614 get_value(Chain self, ObjectKey a0) -> Object
3616 return _IMP_atom.Chain_get_value(self, *args)
3618 def set_value(self, *args):
3620 set_value(Chain self, FloatKey a0, IMP::Float a1)
3621 set_value(Chain self, IntKey a0, IMP::Int a1)
3622 set_value(Chain self, StringKey a0, IMP::String a1)
3623 set_value(Chain self, ParticleIndexKey a0, Particle a1)
3624 set_value(Chain self, ObjectKey a0, Object a1)
3626 return _IMP_atom.Chain_set_value(self, *args)
3628 def remove_attribute(self, *args):
3630 remove_attribute(Chain self, FloatKey a0)
3631 remove_attribute(Chain self, IntKey a0)
3632 remove_attribute(Chain self, StringKey a0)
3633 remove_attribute(Chain self, ParticleIndexKey a0)
3634 remove_attribute(Chain self, ObjectKey a0)
3636 return _IMP_atom.Chain_remove_attribute(self, *args)
3638 def has_attribute(self, *args):
3640 has_attribute(Chain self, FloatKey a0) -> bool
3641 has_attribute(Chain self, IntKey a0) -> bool
3642 has_attribute(Chain self, StringKey a0) -> bool
3643 has_attribute(Chain self, ParticleIndexKey a0) -> bool
3644 has_attribute(Chain self, ObjectKey a0) -> bool
3646 return _IMP_atom.Chain_has_attribute(self, *args)
3648 def get_derivative(self, *args):
3649 """get_derivative(Chain self, FloatKey a0) -> double"""
3650 return _IMP_atom.Chain_get_derivative(self, *args)
3653 """get_name(Chain self) -> std::string"""
3654 return _IMP_atom.Chain_get_name(self)
3656 def clear_caches(self):
3657 """clear_caches(Chain self)"""
3658 return _IMP_atom.Chain_clear_caches(self)
3660 def set_name(self, *args):
3661 """set_name(Chain self, std::string a0)"""
3662 return _IMP_atom.Chain_set_name(self, *args)
3665 """set_check_level(Chain self, IMP::base::CheckLevel a0)"""
3666 return _IMP_atom.Chain_set_check_level(self, *args)
3668 def add_to_derivative(self, *args):
3669 """add_to_derivative(Chain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3670 return _IMP_atom.Chain_add_to_derivative(self, *args)
3672 def set_is_optimized(self, *args):
3673 """set_is_optimized(Chain self, FloatKey a0, bool a1)"""
3674 return _IMP_atom.Chain_set_is_optimized(self, *args)
3676 def get_is_optimized(self, *args):
3677 """get_is_optimized(Chain self, FloatKey a0) -> bool"""
3678 return _IMP_atom.Chain_get_is_optimized(self, *args)
3681 """get_check_level(Chain self) -> IMP::base::CheckLevel"""
3682 return _IMP_atom.Chain_get_check_level(self)
3684 def __eq__(self, *args):
3686 __eq__(Chain self, Chain o) -> bool
3687 __eq__(Chain self, Particle d) -> bool
3689 return _IMP_atom.Chain___eq__(self, *args)
3691 def __ne__(self, *args):
3693 __ne__(Chain self, Chain o) -> bool
3694 __ne__(Chain self, Particle d) -> bool
3696 return _IMP_atom.Chain___ne__(self, *args)
3698 def __le__(self, *args):
3700 __le__(Chain self, Chain o) -> bool
3701 __le__(Chain self, Particle d) -> bool
3703 return _IMP_atom.Chain___le__(self, *args)
3705 def __lt__(self, *args):
3707 __lt__(Chain self, Chain o) -> bool
3708 __lt__(Chain self, Particle d) -> bool
3710 return _IMP_atom.Chain___lt__(self, *args)
3712 def __ge__(self, *args):
3714 __ge__(Chain self, Chain o) -> bool
3715 __ge__(Chain self, Particle d) -> bool
3717 return _IMP_atom.Chain___ge__(self, *args)
3719 def __gt__(self, *args):
3721 __gt__(Chain self, Chain o) -> bool
3722 __gt__(Chain self, Particle d) -> bool
3724 return _IMP_atom.Chain___gt__(self, *args)
3727 """__hash__(Chain self) -> std::size_t"""
3728 return _IMP_atom.Chain___hash__(self)
3731 """__str__(Chain self) -> std::string"""
3732 return _IMP_atom.Chain___str__(self)
3735 """__repr__(Chain self) -> std::string"""
3736 return _IMP_atom.Chain___repr__(self)
3738 __swig_destroy__ = _IMP_atom.delete_Chain
3739 __del__ =
lambda self :
None;
3740 Chain_swigregister = _IMP_atom.Chain_swigregister
3741 Chain_swigregister(Chain)
3743 def Chain_setup_particle(*args):
3745 setup_particle(Model m, IMP::kernel::ParticleIndex pi, std::string id) -> Chain
3746 setup_particle(_ParticleAdaptor decorator, std::string id) -> Chain
3747 setup_particle(Model m, IMP::kernel::ParticleIndex pi, char id) -> Chain
3748 setup_particle(_ParticleAdaptor decorator, char id) -> Chain
3749 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Chain other) -> Chain
3750 Chain_setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
3752 return _IMP_atom.Chain_setup_particle(*args)
3754 def Chain_get_is_setup(*args):
3756 get_is_setup(_ParticleAdaptor p) -> bool
3757 Chain_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
3759 return _IMP_atom.Chain_get_is_setup(*args)
3761 def Chain_get_id_key():
3762 """Chain_get_id_key() -> StringKey"""
3763 return _IMP_atom.Chain_get_id_key()
3767 """get_chain(Hierarchy h) -> Chain"""
3768 return _IMP_atom.get_chain(*args)
3771 """get_chain_id(Hierarchy h) -> std::string"""
3772 return _IMP_atom.get_chain_id(*args)
3774 """Proxy of C++ IMP::atom::Charged class"""
3775 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3776 def __init__(self, *args):
3778 __init__(IMP::atom::Charged self) -> Charged
3779 __init__(IMP::atom::Charged self, Model m, ::IMP::kernel::ParticleIndex id) -> Charged
3780 __init__(IMP::atom::Charged self, _ParticleAdaptor d) -> Charged
3782 this = _IMP_atom.new_Charged(*args)
3783 try: self.this.append(this)
3784 except: self.this = this
3785 def show(self, *args):
3787 show(Charged self, _ostream out=std::cout)
3790 return _IMP_atom.Charged_show(self, *args)
3792 def setup_particle(*args):
3794 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float charge) -> Charged
3795 setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
3796 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
3797 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
3799 return _IMP_atom.Charged_setup_particle(*args)
3801 setup_particle = staticmethod(setup_particle)
3802 def get_charge(self):
3803 """get_charge(Charged self) -> IMP::Float"""
3804 return _IMP_atom.Charged_get_charge(self)
3806 def set_charge(self, *args):
3807 """set_charge(Charged self, IMP::Float t)"""
3808 return _IMP_atom.Charged_set_charge(self, *args)
3810 def get_is_setup(*args):
3812 get_is_setup(_ParticleAdaptor p) -> bool
3813 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
3815 return _IMP_atom.Charged_get_is_setup(*args)
3817 get_is_setup = staticmethod(get_is_setup)
3818 def get_charge_key():
3819 """get_charge_key() -> FloatKey"""
3820 return _IMP_atom.Charged_get_charge_key()
3822 get_charge_key = staticmethod(get_charge_key)
3823 def add_attribute(self, *args):
3825 add_attribute(Charged self, FloatKey k, IMP::Float v, bool opt)
3826 add_attribute(Charged self, FloatKey a0, IMP::Float a1)
3827 add_attribute(Charged self, IntKey a0, IMP::Int a1)
3828 add_attribute(Charged self, StringKey a0, IMP::String a1)
3829 add_attribute(Charged self, ParticleIndexKey a0, Particle a1)
3830 add_attribute(Charged self, ObjectKey a0, Object a1)
3832 return _IMP_atom.Charged_add_attribute(self, *args)
3834 def get_value(self, *args):
3836 get_value(Charged self, FloatKey a0) -> IMP::Float
3837 get_value(Charged self, IntKey a0) -> IMP::Int
3838 get_value(Charged self, StringKey a0) -> IMP::String
3839 get_value(Charged self, ParticleIndexKey a0) -> Particle
3840 get_value(Charged self, ObjectKey a0) -> Object
3842 return _IMP_atom.Charged_get_value(self, *args)
3844 def set_value(self, *args):
3846 set_value(Charged self, FloatKey a0, IMP::Float a1)
3847 set_value(Charged self, IntKey a0, IMP::Int a1)
3848 set_value(Charged self, StringKey a0, IMP::String a1)
3849 set_value(Charged self, ParticleIndexKey a0, Particle a1)
3850 set_value(Charged self, ObjectKey a0, Object a1)
3852 return _IMP_atom.Charged_set_value(self, *args)
3854 def remove_attribute(self, *args):
3856 remove_attribute(Charged self, FloatKey a0)
3857 remove_attribute(Charged self, IntKey a0)
3858 remove_attribute(Charged self, StringKey a0)
3859 remove_attribute(Charged self, ParticleIndexKey a0)
3860 remove_attribute(Charged self, ObjectKey a0)
3862 return _IMP_atom.Charged_remove_attribute(self, *args)
3864 def has_attribute(self, *args):
3866 has_attribute(Charged self, FloatKey a0) -> bool
3867 has_attribute(Charged self, IntKey a0) -> bool
3868 has_attribute(Charged self, StringKey a0) -> bool
3869 has_attribute(Charged self, ParticleIndexKey a0) -> bool
3870 has_attribute(Charged self, ObjectKey a0) -> bool
3872 return _IMP_atom.Charged_has_attribute(self, *args)
3874 def get_derivative(self, *args):
3875 """get_derivative(Charged self, FloatKey a0) -> double"""
3876 return _IMP_atom.Charged_get_derivative(self, *args)
3879 """get_name(Charged self) -> std::string"""
3880 return _IMP_atom.Charged_get_name(self)
3882 def clear_caches(self):
3883 """clear_caches(Charged self)"""
3884 return _IMP_atom.Charged_clear_caches(self)
3886 def set_name(self, *args):
3887 """set_name(Charged self, std::string a0)"""
3888 return _IMP_atom.Charged_set_name(self, *args)
3891 """set_check_level(Charged self, IMP::base::CheckLevel a0)"""
3892 return _IMP_atom.Charged_set_check_level(self, *args)
3894 def add_to_derivative(self, *args):
3895 """add_to_derivative(Charged self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3896 return _IMP_atom.Charged_add_to_derivative(self, *args)
3898 def set_is_optimized(self, *args):
3899 """set_is_optimized(Charged self, FloatKey a0, bool a1)"""
3900 return _IMP_atom.Charged_set_is_optimized(self, *args)
3902 def get_is_optimized(self, *args):
3903 """get_is_optimized(Charged self, FloatKey a0) -> bool"""
3904 return _IMP_atom.Charged_get_is_optimized(self, *args)
3907 """get_check_level(Charged self) -> IMP::base::CheckLevel"""
3908 return _IMP_atom.Charged_get_check_level(self)
3910 def __eq__(self, *args):
3912 __eq__(Charged self, Charged o) -> bool
3913 __eq__(Charged self, Particle d) -> bool
3915 return _IMP_atom.Charged___eq__(self, *args)
3917 def __ne__(self, *args):
3919 __ne__(Charged self, Charged o) -> bool
3920 __ne__(Charged self, Particle d) -> bool
3922 return _IMP_atom.Charged___ne__(self, *args)
3924 def __le__(self, *args):
3926 __le__(Charged self, Charged o) -> bool
3927 __le__(Charged self, Particle d) -> bool
3929 return _IMP_atom.Charged___le__(self, *args)
3931 def __lt__(self, *args):
3933 __lt__(Charged self, Charged o) -> bool
3934 __lt__(Charged self, Particle d) -> bool
3936 return _IMP_atom.Charged___lt__(self, *args)
3938 def __ge__(self, *args):
3940 __ge__(Charged self, Charged o) -> bool
3941 __ge__(Charged self, Particle d) -> bool
3943 return _IMP_atom.Charged___ge__(self, *args)
3945 def __gt__(self, *args):
3947 __gt__(Charged self, Charged o) -> bool
3948 __gt__(Charged self, Particle d) -> bool
3950 return _IMP_atom.Charged___gt__(self, *args)
3953 """__hash__(Charged self) -> std::size_t"""
3954 return _IMP_atom.Charged___hash__(self)
3957 """__str__(Charged self) -> std::string"""
3958 return _IMP_atom.Charged___str__(self)
3961 """__repr__(Charged self) -> std::string"""
3962 return _IMP_atom.Charged___repr__(self)
3964 __swig_destroy__ = _IMP_atom.delete_Charged
3965 __del__ =
lambda self :
None;
3966 Charged_swigregister = _IMP_atom.Charged_swigregister
3967 Charged_swigregister(Charged)
3969 def Charged_setup_particle(*args):
3971 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float charge) -> Charged
3972 setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
3973 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
3974 Charged_setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
3976 return _IMP_atom.Charged_setup_particle(*args)
3978 def Charged_get_is_setup(*args):
3980 get_is_setup(_ParticleAdaptor p) -> bool
3981 Charged_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
3983 return _IMP_atom.Charged_get_is_setup(*args)
3985 def Charged_get_charge_key():
3986 """Charged_get_charge_key() -> FloatKey"""
3987 return _IMP_atom.Charged_get_charge_key()
3990 """Proxy of C++ IMP::atom::CoulombPairScore class"""
3991 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3992 def __init__(self, *args):
3993 """__init__(IMP::atom::CoulombPairScore self, SmoothingFunction f) -> CoulombPairScore"""
3994 this = _IMP_atom.new_CoulombPairScore(*args)
3995 try: self.this.append(this)
3996 except: self.this = this
3997 def set_relative_dielectric(self, *args):
3998 """set_relative_dielectric(CoulombPairScore self, double relative_dielectric)"""
3999 return _IMP_atom.CoulombPairScore_set_relative_dielectric(self, *args)
4001 def get_relative_dielectric(self):
4002 """get_relative_dielectric(CoulombPairScore self) -> double"""
4003 return _IMP_atom.CoulombPairScore_get_relative_dielectric(self)
4005 def do_get_inputs(self, *args):
4006 """do_get_inputs(CoulombPairScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
4007 return _IMP_atom.CoulombPairScore_do_get_inputs(self, *args)
4009 def get_version_info(self):
4010 """get_version_info(CoulombPairScore self) -> VersionInfo"""
4011 return _IMP_atom.CoulombPairScore_get_version_info(self)
4014 """__str__(CoulombPairScore self) -> std::string"""
4015 return _IMP_atom.CoulombPairScore___str__(self)
4018 """__repr__(CoulombPairScore self) -> std::string"""
4019 return _IMP_atom.CoulombPairScore___repr__(self)
4022 return _object_cast_to_CoulombPairScore(o)
4023 get_from = staticmethod(get_from)
4025 CoulombPairScore_swigregister = _IMP_atom.CoulombPairScore_swigregister
4026 CoulombPairScore_swigregister(CoulombPairScore)
4028 class Domain(Hierarchy):
4029 """Proxy of C++ IMP::atom::Domain class"""
4030 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4031 def set_index_range(self, *args):
4032 """set_index_range(Domain self, IMP::IntRange ir)"""
4033 return _IMP_atom.Domain_set_index_range(self, *args)
4035 def get_index_range(self):
4036 """get_index_range(Domain self) -> IMP::IntRange"""
4037 return _IMP_atom.Domain_get_index_range(self)
4039 def __init__(self, *args):
4041 __init__(IMP::atom::Domain self) -> Domain
4042 __init__(IMP::atom::Domain self, Model m, ::IMP::kernel::ParticleIndex id) -> Domain
4043 __init__(IMP::atom::Domain self, _ParticleAdaptor d) -> Domain
4045 this = _IMP_atom.new_Domain(*args)
4046 try: self.this.append(this)
4047 except: self.this = this
4048 def get_is_setup(*args):
4050 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4051 get_is_setup(_ParticleAdaptor p) -> bool
4053 return _IMP_atom.Domain_get_is_setup(*args)
4055 get_is_setup = staticmethod(get_is_setup)
4056 def show(self, *args):
4058 show(Domain self, _ostream out=std::cout)
4061 return _IMP_atom.Domain_show(self, *args)
4063 def setup_particle(*args):
4065 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Domain other) -> Domain
4066 setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
4067 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::IntRange residues) -> Domain
4068 setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
4070 return _IMP_atom.Domain_setup_particle(*args)
4072 setup_particle = staticmethod(setup_particle)
4073 def add_attribute(self, *args):
4075 add_attribute(Domain self, FloatKey k, IMP::Float v, bool opt)
4076 add_attribute(Domain self, FloatKey a0, IMP::Float a1)
4077 add_attribute(Domain self, IntKey a0, IMP::Int a1)
4078 add_attribute(Domain self, StringKey a0, IMP::String a1)
4079 add_attribute(Domain self, ParticleIndexKey a0, Particle a1)
4080 add_attribute(Domain self, ObjectKey a0, Object a1)
4082 return _IMP_atom.Domain_add_attribute(self, *args)
4084 def get_value(self, *args):
4086 get_value(Domain self, FloatKey a0) -> IMP::Float
4087 get_value(Domain self, IntKey a0) -> IMP::Int
4088 get_value(Domain self, StringKey a0) -> IMP::String
4089 get_value(Domain self, ParticleIndexKey a0) -> Particle
4090 get_value(Domain self, ObjectKey a0) -> Object
4092 return _IMP_atom.Domain_get_value(self, *args)
4094 def set_value(self, *args):
4096 set_value(Domain self, FloatKey a0, IMP::Float a1)
4097 set_value(Domain self, IntKey a0, IMP::Int a1)
4098 set_value(Domain self, StringKey a0, IMP::String a1)
4099 set_value(Domain self, ParticleIndexKey a0, Particle a1)
4100 set_value(Domain self, ObjectKey a0, Object a1)
4102 return _IMP_atom.Domain_set_value(self, *args)
4104 def remove_attribute(self, *args):
4106 remove_attribute(Domain self, FloatKey a0)
4107 remove_attribute(Domain self, IntKey a0)
4108 remove_attribute(Domain self, StringKey a0)
4109 remove_attribute(Domain self, ParticleIndexKey a0)
4110 remove_attribute(Domain self, ObjectKey a0)
4112 return _IMP_atom.Domain_remove_attribute(self, *args)
4114 def has_attribute(self, *args):
4116 has_attribute(Domain self, FloatKey a0) -> bool
4117 has_attribute(Domain self, IntKey a0) -> bool
4118 has_attribute(Domain self, StringKey a0) -> bool
4119 has_attribute(Domain self, ParticleIndexKey a0) -> bool
4120 has_attribute(Domain self, ObjectKey a0) -> bool
4122 return _IMP_atom.Domain_has_attribute(self, *args)
4124 def get_derivative(self, *args):
4125 """get_derivative(Domain self, FloatKey a0) -> double"""
4126 return _IMP_atom.Domain_get_derivative(self, *args)
4129 """get_name(Domain self) -> std::string"""
4130 return _IMP_atom.Domain_get_name(self)
4132 def clear_caches(self):
4133 """clear_caches(Domain self)"""
4134 return _IMP_atom.Domain_clear_caches(self)
4136 def set_name(self, *args):
4137 """set_name(Domain self, std::string a0)"""
4138 return _IMP_atom.Domain_set_name(self, *args)
4141 """set_check_level(Domain self, IMP::base::CheckLevel a0)"""
4142 return _IMP_atom.Domain_set_check_level(self, *args)
4144 def add_to_derivative(self, *args):
4145 """add_to_derivative(Domain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4146 return _IMP_atom.Domain_add_to_derivative(self, *args)
4148 def set_is_optimized(self, *args):
4149 """set_is_optimized(Domain self, FloatKey a0, bool a1)"""
4150 return _IMP_atom.Domain_set_is_optimized(self, *args)
4152 def get_is_optimized(self, *args):
4153 """get_is_optimized(Domain self, FloatKey a0) -> bool"""
4154 return _IMP_atom.Domain_get_is_optimized(self, *args)
4157 """get_check_level(Domain self) -> IMP::base::CheckLevel"""
4158 return _IMP_atom.Domain_get_check_level(self)
4160 def __eq__(self, *args):
4162 __eq__(Domain self, Domain o) -> bool
4163 __eq__(Domain self, Particle d) -> bool
4165 return _IMP_atom.Domain___eq__(self, *args)
4167 def __ne__(self, *args):
4169 __ne__(Domain self, Domain o) -> bool
4170 __ne__(Domain self, Particle d) -> bool
4172 return _IMP_atom.Domain___ne__(self, *args)
4174 def __le__(self, *args):
4176 __le__(Domain self, Domain o) -> bool
4177 __le__(Domain self, Particle d) -> bool
4179 return _IMP_atom.Domain___le__(self, *args)
4181 def __lt__(self, *args):
4183 __lt__(Domain self, Domain o) -> bool
4184 __lt__(Domain self, Particle d) -> bool
4186 return _IMP_atom.Domain___lt__(self, *args)
4188 def __ge__(self, *args):
4190 __ge__(Domain self, Domain o) -> bool
4191 __ge__(Domain self, Particle d) -> bool
4193 return _IMP_atom.Domain___ge__(self, *args)
4195 def __gt__(self, *args):
4197 __gt__(Domain self, Domain o) -> bool
4198 __gt__(Domain self, Particle d) -> bool
4200 return _IMP_atom.Domain___gt__(self, *args)
4203 """__hash__(Domain self) -> std::size_t"""
4204 return _IMP_atom.Domain___hash__(self)
4207 """__str__(Domain self) -> std::string"""
4208 return _IMP_atom.Domain___str__(self)
4211 """__repr__(Domain self) -> std::string"""
4212 return _IMP_atom.Domain___repr__(self)
4214 __swig_destroy__ = _IMP_atom.delete_Domain
4215 __del__ =
lambda self :
None;
4216 Domain_swigregister = _IMP_atom.Domain_swigregister
4217 Domain_swigregister(Domain)
4219 def Domain_get_is_setup(*args):
4221 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4222 Domain_get_is_setup(_ParticleAdaptor p) -> bool
4224 return _IMP_atom.Domain_get_is_setup(*args)
4226 def Domain_setup_particle(*args):
4228 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Domain other) -> Domain
4229 setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
4230 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::IntRange residues) -> Domain
4231 Domain_setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
4233 return _IMP_atom.Domain_setup_particle(*args)
4236 """Proxy of C++ IMP::atom::LennardJones class"""
4237 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4238 def __init__(self, *args):
4240 __init__(IMP::atom::LennardJones self) -> LennardJones
4241 __init__(IMP::atom::LennardJones self, Model m, ::IMP::kernel::ParticleIndex id) -> LennardJones
4242 __init__(IMP::atom::LennardJones self, _ParticleAdaptor d) -> LennardJones
4244 this = _IMP_atom.new_LennardJones(*args)
4245 try: self.this.append(this)
4246 except: self.this = this
4247 def show(self, *args):
4249 show(LennardJones self, _ostream out=std::cout)
4250 show(LennardJones self)
4252 return _IMP_atom.LennardJones_show(self, *args)
4254 def setup_particle(*args):
4256 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> LennardJones
4257 setup_particle(_ParticleAdaptor decorator) -> LennardJones
4258 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float well_depth) -> LennardJones
4259 setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
4261 return _IMP_atom.LennardJones_setup_particle(*args)
4263 setup_particle = staticmethod(setup_particle)
4264 def get_well_depth(self):
4265 """get_well_depth(LennardJones self) -> IMP::Float"""
4266 return _IMP_atom.LennardJones_get_well_depth(self)
4268 def set_well_depth(self, *args):
4269 """set_well_depth(LennardJones self, IMP::Float well_depth)"""
4270 return _IMP_atom.LennardJones_set_well_depth(self, *args)
4272 def get_is_setup(*args):
4274 get_is_setup(_ParticleAdaptor p) -> bool
4275 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4277 return _IMP_atom.LennardJones_get_is_setup(*args)
4279 get_is_setup = staticmethod(get_is_setup)
4280 def get_well_depth_key():
4281 """get_well_depth_key() -> FloatKey"""
4282 return _IMP_atom.LennardJones_get_well_depth_key()
4284 get_well_depth_key = staticmethod(get_well_depth_key)
4285 def add_attribute(self, *args):
4287 add_attribute(LennardJones self, FloatKey k, IMP::Float v, bool opt)
4288 add_attribute(LennardJones self, FloatKey a0, IMP::Float a1)
4289 add_attribute(LennardJones self, IntKey a0, IMP::Int a1)
4290 add_attribute(LennardJones self, StringKey a0, IMP::String a1)
4291 add_attribute(LennardJones self, ParticleIndexKey a0, Particle a1)
4292 add_attribute(LennardJones self, ObjectKey a0, Object a1)
4294 return _IMP_atom.LennardJones_add_attribute(self, *args)
4296 def get_value(self, *args):
4298 get_value(LennardJones self, FloatKey a0) -> IMP::Float
4299 get_value(LennardJones self, IntKey a0) -> IMP::Int
4300 get_value(LennardJones self, StringKey a0) -> IMP::String
4301 get_value(LennardJones self, ParticleIndexKey a0) -> Particle
4302 get_value(LennardJones self, ObjectKey a0) -> Object
4304 return _IMP_atom.LennardJones_get_value(self, *args)
4306 def set_value(self, *args):
4308 set_value(LennardJones self, FloatKey a0, IMP::Float a1)
4309 set_value(LennardJones self, IntKey a0, IMP::Int a1)
4310 set_value(LennardJones self, StringKey a0, IMP::String a1)
4311 set_value(LennardJones self, ParticleIndexKey a0, Particle a1)
4312 set_value(LennardJones self, ObjectKey a0, Object a1)
4314 return _IMP_atom.LennardJones_set_value(self, *args)
4316 def remove_attribute(self, *args):
4318 remove_attribute(LennardJones self, FloatKey a0)
4319 remove_attribute(LennardJones self, IntKey a0)
4320 remove_attribute(LennardJones self, StringKey a0)
4321 remove_attribute(LennardJones self, ParticleIndexKey a0)
4322 remove_attribute(LennardJones self, ObjectKey a0)
4324 return _IMP_atom.LennardJones_remove_attribute(self, *args)
4326 def has_attribute(self, *args):
4328 has_attribute(LennardJones self, FloatKey a0) -> bool
4329 has_attribute(LennardJones self, IntKey a0) -> bool
4330 has_attribute(LennardJones self, StringKey a0) -> bool
4331 has_attribute(LennardJones self, ParticleIndexKey a0) -> bool
4332 has_attribute(LennardJones self, ObjectKey a0) -> bool
4334 return _IMP_atom.LennardJones_has_attribute(self, *args)
4336 def get_derivative(self, *args):
4337 """get_derivative(LennardJones self, FloatKey a0) -> double"""
4338 return _IMP_atom.LennardJones_get_derivative(self, *args)
4341 """get_name(LennardJones self) -> std::string"""
4342 return _IMP_atom.LennardJones_get_name(self)
4344 def clear_caches(self):
4345 """clear_caches(LennardJones self)"""
4346 return _IMP_atom.LennardJones_clear_caches(self)
4348 def set_name(self, *args):
4349 """set_name(LennardJones self, std::string a0)"""
4350 return _IMP_atom.LennardJones_set_name(self, *args)
4353 """set_check_level(LennardJones self, IMP::base::CheckLevel a0)"""
4354 return _IMP_atom.LennardJones_set_check_level(self, *args)
4356 def add_to_derivative(self, *args):
4357 """add_to_derivative(LennardJones self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4358 return _IMP_atom.LennardJones_add_to_derivative(self, *args)
4360 def set_is_optimized(self, *args):
4361 """set_is_optimized(LennardJones self, FloatKey a0, bool a1)"""
4362 return _IMP_atom.LennardJones_set_is_optimized(self, *args)
4364 def get_is_optimized(self, *args):
4365 """get_is_optimized(LennardJones self, FloatKey a0) -> bool"""
4366 return _IMP_atom.LennardJones_get_is_optimized(self, *args)
4369 """get_check_level(LennardJones self) -> IMP::base::CheckLevel"""
4370 return _IMP_atom.LennardJones_get_check_level(self)
4372 def __eq__(self, *args):
4374 __eq__(LennardJones self, LennardJones o) -> bool
4375 __eq__(LennardJones self, Particle d) -> bool
4377 return _IMP_atom.LennardJones___eq__(self, *args)
4379 def __ne__(self, *args):
4381 __ne__(LennardJones self, LennardJones o) -> bool
4382 __ne__(LennardJones self, Particle d) -> bool
4384 return _IMP_atom.LennardJones___ne__(self, *args)
4386 def __le__(self, *args):
4388 __le__(LennardJones self, LennardJones o) -> bool
4389 __le__(LennardJones self, Particle d) -> bool
4391 return _IMP_atom.LennardJones___le__(self, *args)
4393 def __lt__(self, *args):
4395 __lt__(LennardJones self, LennardJones o) -> bool
4396 __lt__(LennardJones self, Particle d) -> bool
4398 return _IMP_atom.LennardJones___lt__(self, *args)
4400 def __ge__(self, *args):
4402 __ge__(LennardJones self, LennardJones o) -> bool
4403 __ge__(LennardJones self, Particle d) -> bool
4405 return _IMP_atom.LennardJones___ge__(self, *args)
4407 def __gt__(self, *args):
4409 __gt__(LennardJones self, LennardJones o) -> bool
4410 __gt__(LennardJones self, Particle d) -> bool
4412 return _IMP_atom.LennardJones___gt__(self, *args)
4415 """__hash__(LennardJones self) -> std::size_t"""
4416 return _IMP_atom.LennardJones___hash__(self)
4419 """__str__(LennardJones self) -> std::string"""
4420 return _IMP_atom.LennardJones___str__(self)
4423 """__repr__(LennardJones self) -> std::string"""
4424 return _IMP_atom.LennardJones___repr__(self)
4426 __swig_destroy__ = _IMP_atom.delete_LennardJones
4427 __del__ =
lambda self :
None;
4428 LennardJones_swigregister = _IMP_atom.LennardJones_swigregister
4429 LennardJones_swigregister(LennardJones)
4431 def LennardJones_setup_particle(*args):
4433 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> LennardJones
4434 setup_particle(_ParticleAdaptor decorator) -> LennardJones
4435 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float well_depth) -> LennardJones
4436 LennardJones_setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
4438 return _IMP_atom.LennardJones_setup_particle(*args)
4440 def LennardJones_get_is_setup(*args):
4442 get_is_setup(_ParticleAdaptor p) -> bool
4443 LennardJones_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4445 return _IMP_atom.LennardJones_get_is_setup(*args)
4447 def LennardJones_get_well_depth_key():
4448 """LennardJones_get_well_depth_key() -> FloatKey"""
4449 return _IMP_atom.LennardJones_get_well_depth_key()
4452 """Proxy of C++ IMP::atom::LennardJonesPairScore class"""
4453 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4454 def __init__(self, *args):
4455 """__init__(IMP::atom::LennardJonesPairScore self, SmoothingFunction f) -> LennardJonesPairScore"""
4456 this = _IMP_atom.new_LennardJonesPairScore(*args)
4457 try: self.this.append(this)
4458 except: self.this = this
4459 def set_repulsive_weight(self, *args):
4460 """set_repulsive_weight(LennardJonesPairScore self, double repulsive_weight)"""
4461 return _IMP_atom.LennardJonesPairScore_set_repulsive_weight(self, *args)
4463 def get_repulsive_weight(self):
4464 """get_repulsive_weight(LennardJonesPairScore self) -> double"""
4465 return _IMP_atom.LennardJonesPairScore_get_repulsive_weight(self)
4467 def set_attractive_weight(self, *args):
4468 """set_attractive_weight(LennardJonesPairScore self, double attractive_weight)"""
4469 return _IMP_atom.LennardJonesPairScore_set_attractive_weight(self, *args)
4471 def get_attractive_weight(self):
4472 """get_attractive_weight(LennardJonesPairScore self) -> double"""
4473 return _IMP_atom.LennardJonesPairScore_get_attractive_weight(self)
4475 def do_get_inputs(self, *args):
4476 """do_get_inputs(LennardJonesPairScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
4477 return _IMP_atom.LennardJonesPairScore_do_get_inputs(self, *args)
4479 def get_version_info(self):
4480 """get_version_info(LennardJonesPairScore self) -> VersionInfo"""
4481 return _IMP_atom.LennardJonesPairScore_get_version_info(self)
4484 """__str__(LennardJonesPairScore self) -> std::string"""
4485 return _IMP_atom.LennardJonesPairScore___str__(self)
4488 """__repr__(LennardJonesPairScore self) -> std::string"""
4489 return _IMP_atom.LennardJonesPairScore___repr__(self)
4492 return _object_cast_to_LennardJonesPairScore(o)
4493 get_from = staticmethod(get_from)
4495 LennardJonesPairScore_swigregister = _IMP_atom.LennardJonesPairScore_swigregister
4496 LennardJonesPairScore_swigregister(LennardJonesPairScore)
4499 """Proxy of C++ IMP::atom::LinearVelocity class"""
4500 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4501 def get_velocity_key(*args):
4502 """get_velocity_key(unsigned int i) -> FloatKey"""
4503 return _IMP_atom.LinearVelocity_get_velocity_key(*args)
4505 get_velocity_key = staticmethod(get_velocity_key)
4506 def __init__(self, *args):
4508 __init__(IMP::atom::LinearVelocity self) -> LinearVelocity
4509 __init__(IMP::atom::LinearVelocity self, Model m, ::IMP::kernel::ParticleIndex id) -> LinearVelocity
4510 __init__(IMP::atom::LinearVelocity self, _ParticleAdaptor d) -> LinearVelocity
4512 this = _IMP_atom.new_LinearVelocity(*args)
4513 try: self.this.append(this)
4514 except: self.this = this
4515 def get_is_setup(*args):
4517 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4518 get_is_setup(_ParticleAdaptor p) -> bool
4520 return _IMP_atom.LinearVelocity_get_is_setup(*args)
4522 get_is_setup = staticmethod(get_is_setup)
4523 def show(self, *args):
4525 show(LinearVelocity self, _ostream out=std::cout)
4526 show(LinearVelocity self)
4528 return _IMP_atom.LinearVelocity_show(self, *args)
4530 def setup_particle(*args):
4532 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> LinearVelocity
4533 setup_particle(_ParticleAdaptor decorator) -> LinearVelocity
4534 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Vector3D v) -> LinearVelocity
4535 setup_particle(_ParticleAdaptor decorator, Vector3D v) -> LinearVelocity
4537 return _IMP_atom.LinearVelocity_setup_particle(*args)
4539 setup_particle = staticmethod(setup_particle)
4540 def set_velocity(self, *args):
4541 """set_velocity(LinearVelocity self, Vector3D v)"""
4542 return _IMP_atom.LinearVelocity_set_velocity(self, *args)
4544 def get_velocity(self):
4545 """get_velocity(LinearVelocity self) -> Vector3D"""
4546 return _IMP_atom.LinearVelocity_get_velocity(self)
4548 def add_attribute(self, *args):
4550 add_attribute(LinearVelocity self, FloatKey k, IMP::Float v, bool opt)
4551 add_attribute(LinearVelocity self, FloatKey a0, IMP::Float a1)
4552 add_attribute(LinearVelocity self, IntKey a0, IMP::Int a1)
4553 add_attribute(LinearVelocity self, StringKey a0, IMP::String a1)
4554 add_attribute(LinearVelocity self, ParticleIndexKey a0, Particle a1)
4555 add_attribute(LinearVelocity self, ObjectKey a0, Object a1)
4557 return _IMP_atom.LinearVelocity_add_attribute(self, *args)
4559 def get_value(self, *args):
4561 get_value(LinearVelocity self, FloatKey a0) -> IMP::Float
4562 get_value(LinearVelocity self, IntKey a0) -> IMP::Int
4563 get_value(LinearVelocity self, StringKey a0) -> IMP::String
4564 get_value(LinearVelocity self, ParticleIndexKey a0) -> Particle
4565 get_value(LinearVelocity self, ObjectKey a0) -> Object
4567 return _IMP_atom.LinearVelocity_get_value(self, *args)
4569 def set_value(self, *args):
4571 set_value(LinearVelocity self, FloatKey a0, IMP::Float a1)
4572 set_value(LinearVelocity self, IntKey a0, IMP::Int a1)
4573 set_value(LinearVelocity self, StringKey a0, IMP::String a1)
4574 set_value(LinearVelocity self, ParticleIndexKey a0, Particle a1)
4575 set_value(LinearVelocity self, ObjectKey a0, Object a1)
4577 return _IMP_atom.LinearVelocity_set_value(self, *args)
4579 def remove_attribute(self, *args):
4581 remove_attribute(LinearVelocity self, FloatKey a0)
4582 remove_attribute(LinearVelocity self, IntKey a0)
4583 remove_attribute(LinearVelocity self, StringKey a0)
4584 remove_attribute(LinearVelocity self, ParticleIndexKey a0)
4585 remove_attribute(LinearVelocity self, ObjectKey a0)
4587 return _IMP_atom.LinearVelocity_remove_attribute(self, *args)
4589 def has_attribute(self, *args):
4591 has_attribute(LinearVelocity self, FloatKey a0) -> bool
4592 has_attribute(LinearVelocity self, IntKey a0) -> bool
4593 has_attribute(LinearVelocity self, StringKey a0) -> bool
4594 has_attribute(LinearVelocity self, ParticleIndexKey a0) -> bool
4595 has_attribute(LinearVelocity self, ObjectKey a0) -> bool
4597 return _IMP_atom.LinearVelocity_has_attribute(self, *args)
4599 def get_derivative(self, *args):
4600 """get_derivative(LinearVelocity self, FloatKey a0) -> double"""
4601 return _IMP_atom.LinearVelocity_get_derivative(self, *args)
4604 """get_name(LinearVelocity self) -> std::string"""
4605 return _IMP_atom.LinearVelocity_get_name(self)
4607 def clear_caches(self):
4608 """clear_caches(LinearVelocity self)"""
4609 return _IMP_atom.LinearVelocity_clear_caches(self)
4611 def set_name(self, *args):
4612 """set_name(LinearVelocity self, std::string a0)"""
4613 return _IMP_atom.LinearVelocity_set_name(self, *args)
4616 """set_check_level(LinearVelocity self, IMP::base::CheckLevel a0)"""
4617 return _IMP_atom.LinearVelocity_set_check_level(self, *args)
4619 def add_to_derivative(self, *args):
4620 """add_to_derivative(LinearVelocity self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4621 return _IMP_atom.LinearVelocity_add_to_derivative(self, *args)
4623 def set_is_optimized(self, *args):
4624 """set_is_optimized(LinearVelocity self, FloatKey a0, bool a1)"""
4625 return _IMP_atom.LinearVelocity_set_is_optimized(self, *args)
4627 def get_is_optimized(self, *args):
4628 """get_is_optimized(LinearVelocity self, FloatKey a0) -> bool"""
4629 return _IMP_atom.LinearVelocity_get_is_optimized(self, *args)
4632 """get_check_level(LinearVelocity self) -> IMP::base::CheckLevel"""
4633 return _IMP_atom.LinearVelocity_get_check_level(self)
4635 def __eq__(self, *args):
4637 __eq__(LinearVelocity self, LinearVelocity o) -> bool
4638 __eq__(LinearVelocity self, Particle d) -> bool
4640 return _IMP_atom.LinearVelocity___eq__(self, *args)
4642 def __ne__(self, *args):
4644 __ne__(LinearVelocity self, LinearVelocity o) -> bool
4645 __ne__(LinearVelocity self, Particle d) -> bool
4647 return _IMP_atom.LinearVelocity___ne__(self, *args)
4649 def __le__(self, *args):
4651 __le__(LinearVelocity self, LinearVelocity o) -> bool
4652 __le__(LinearVelocity self, Particle d) -> bool
4654 return _IMP_atom.LinearVelocity___le__(self, *args)
4656 def __lt__(self, *args):
4658 __lt__(LinearVelocity self, LinearVelocity o) -> bool
4659 __lt__(LinearVelocity self, Particle d) -> bool
4661 return _IMP_atom.LinearVelocity___lt__(self, *args)
4663 def __ge__(self, *args):
4665 __ge__(LinearVelocity self, LinearVelocity o) -> bool
4666 __ge__(LinearVelocity self, Particle d) -> bool
4668 return _IMP_atom.LinearVelocity___ge__(self, *args)
4670 def __gt__(self, *args):
4672 __gt__(LinearVelocity self, LinearVelocity o) -> bool
4673 __gt__(LinearVelocity self, Particle d) -> bool
4675 return _IMP_atom.LinearVelocity___gt__(self, *args)
4678 """__hash__(LinearVelocity self) -> std::size_t"""
4679 return _IMP_atom.LinearVelocity___hash__(self)
4682 """__str__(LinearVelocity self) -> std::string"""
4683 return _IMP_atom.LinearVelocity___str__(self)
4686 """__repr__(LinearVelocity self) -> std::string"""
4687 return _IMP_atom.LinearVelocity___repr__(self)
4689 __swig_destroy__ = _IMP_atom.delete_LinearVelocity
4690 __del__ =
lambda self :
None;
4691 LinearVelocity_swigregister = _IMP_atom.LinearVelocity_swigregister
4692 LinearVelocity_swigregister(LinearVelocity)
4694 def LinearVelocity_get_velocity_key(*args):
4695 """LinearVelocity_get_velocity_key(unsigned int i) -> FloatKey"""
4696 return _IMP_atom.LinearVelocity_get_velocity_key(*args)
4698 def LinearVelocity_get_is_setup(*args):
4700 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4701 LinearVelocity_get_is_setup(_ParticleAdaptor p) -> bool
4703 return _IMP_atom.LinearVelocity_get_is_setup(*args)
4705 def LinearVelocity_setup_particle(*args):
4707 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> LinearVelocity
4708 setup_particle(_ParticleAdaptor decorator) -> LinearVelocity
4709 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Vector3D v) -> LinearVelocity
4710 LinearVelocity_setup_particle(_ParticleAdaptor decorator, Vector3D v) -> LinearVelocity
4712 return _IMP_atom.LinearVelocity_setup_particle(*args)
4715 """Proxy of C++ IMP::atom::AngularVelocity class"""
4716 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4717 def get_velocity_key(*args):
4718 """get_velocity_key(unsigned int i) -> FloatKey"""
4719 return _IMP_atom.AngularVelocity_get_velocity_key(*args)
4721 get_velocity_key = staticmethod(get_velocity_key)
4722 def __init__(self, *args):
4724 __init__(IMP::atom::AngularVelocity self) -> AngularVelocity
4725 __init__(IMP::atom::AngularVelocity self, Model m, ::IMP::kernel::ParticleIndex id) -> AngularVelocity
4726 __init__(IMP::atom::AngularVelocity self, _ParticleAdaptor d) -> AngularVelocity
4728 this = _IMP_atom.new_AngularVelocity(*args)
4729 try: self.this.append(this)
4730 except: self.this = this
4731 def get_is_setup(*args):
4733 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4734 get_is_setup(_ParticleAdaptor p) -> bool
4736 return _IMP_atom.AngularVelocity_get_is_setup(*args)
4738 get_is_setup = staticmethod(get_is_setup)
4739 def show(self, *args):
4741 show(AngularVelocity self, _ostream out=std::cout)
4742 show(AngularVelocity self)
4744 return _IMP_atom.AngularVelocity_show(self, *args)
4746 def setup_particle(*args):
4748 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> AngularVelocity
4749 setup_particle(_ParticleAdaptor decorator) -> AngularVelocity
4750 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Vector4D v) -> AngularVelocity
4751 setup_particle(_ParticleAdaptor decorator, Vector4D v) -> AngularVelocity
4753 return _IMP_atom.AngularVelocity_setup_particle(*args)
4755 setup_particle = staticmethod(setup_particle)
4756 def set_velocity(self, *args):
4757 """set_velocity(AngularVelocity self, Vector4D v)"""
4758 return _IMP_atom.AngularVelocity_set_velocity(self, *args)
4760 def get_velocity(self):
4761 """get_velocity(AngularVelocity self) -> Vector4D"""
4762 return _IMP_atom.AngularVelocity_get_velocity(self)
4764 def add_attribute(self, *args):
4766 add_attribute(AngularVelocity self, FloatKey k, IMP::Float v, bool opt)
4767 add_attribute(AngularVelocity self, FloatKey a0, IMP::Float a1)
4768 add_attribute(AngularVelocity self, IntKey a0, IMP::Int a1)
4769 add_attribute(AngularVelocity self, StringKey a0, IMP::String a1)
4770 add_attribute(AngularVelocity self, ParticleIndexKey a0, Particle a1)
4771 add_attribute(AngularVelocity self, ObjectKey a0, Object a1)
4773 return _IMP_atom.AngularVelocity_add_attribute(self, *args)
4775 def get_value(self, *args):
4777 get_value(AngularVelocity self, FloatKey a0) -> IMP::Float
4778 get_value(AngularVelocity self, IntKey a0) -> IMP::Int
4779 get_value(AngularVelocity self, StringKey a0) -> IMP::String
4780 get_value(AngularVelocity self, ParticleIndexKey a0) -> Particle
4781 get_value(AngularVelocity self, ObjectKey a0) -> Object
4783 return _IMP_atom.AngularVelocity_get_value(self, *args)
4785 def set_value(self, *args):
4787 set_value(AngularVelocity self, FloatKey a0, IMP::Float a1)
4788 set_value(AngularVelocity self, IntKey a0, IMP::Int a1)
4789 set_value(AngularVelocity self, StringKey a0, IMP::String a1)
4790 set_value(AngularVelocity self, ParticleIndexKey a0, Particle a1)
4791 set_value(AngularVelocity self, ObjectKey a0, Object a1)
4793 return _IMP_atom.AngularVelocity_set_value(self, *args)
4795 def remove_attribute(self, *args):
4797 remove_attribute(AngularVelocity self, FloatKey a0)
4798 remove_attribute(AngularVelocity self, IntKey a0)
4799 remove_attribute(AngularVelocity self, StringKey a0)
4800 remove_attribute(AngularVelocity self, ParticleIndexKey a0)
4801 remove_attribute(AngularVelocity self, ObjectKey a0)
4803 return _IMP_atom.AngularVelocity_remove_attribute(self, *args)
4805 def has_attribute(self, *args):
4807 has_attribute(AngularVelocity self, FloatKey a0) -> bool
4808 has_attribute(AngularVelocity self, IntKey a0) -> bool
4809 has_attribute(AngularVelocity self, StringKey a0) -> bool
4810 has_attribute(AngularVelocity self, ParticleIndexKey a0) -> bool
4811 has_attribute(AngularVelocity self, ObjectKey a0) -> bool
4813 return _IMP_atom.AngularVelocity_has_attribute(self, *args)
4815 def get_derivative(self, *args):
4816 """get_derivative(AngularVelocity self, FloatKey a0) -> double"""
4817 return _IMP_atom.AngularVelocity_get_derivative(self, *args)
4820 """get_name(AngularVelocity self) -> std::string"""
4821 return _IMP_atom.AngularVelocity_get_name(self)
4823 def clear_caches(self):
4824 """clear_caches(AngularVelocity self)"""
4825 return _IMP_atom.AngularVelocity_clear_caches(self)
4827 def set_name(self, *args):
4828 """set_name(AngularVelocity self, std::string a0)"""
4829 return _IMP_atom.AngularVelocity_set_name(self, *args)
4832 """set_check_level(AngularVelocity self, IMP::base::CheckLevel a0)"""
4833 return _IMP_atom.AngularVelocity_set_check_level(self, *args)
4835 def add_to_derivative(self, *args):
4836 """add_to_derivative(AngularVelocity self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4837 return _IMP_atom.AngularVelocity_add_to_derivative(self, *args)
4839 def set_is_optimized(self, *args):
4840 """set_is_optimized(AngularVelocity self, FloatKey a0, bool a1)"""
4841 return _IMP_atom.AngularVelocity_set_is_optimized(self, *args)
4843 def get_is_optimized(self, *args):
4844 """get_is_optimized(AngularVelocity self, FloatKey a0) -> bool"""
4845 return _IMP_atom.AngularVelocity_get_is_optimized(self, *args)
4848 """get_check_level(AngularVelocity self) -> IMP::base::CheckLevel"""
4849 return _IMP_atom.AngularVelocity_get_check_level(self)
4851 def __eq__(self, *args):
4853 __eq__(AngularVelocity self, AngularVelocity o) -> bool
4854 __eq__(AngularVelocity self, Particle d) -> bool
4856 return _IMP_atom.AngularVelocity___eq__(self, *args)
4858 def __ne__(self, *args):
4860 __ne__(AngularVelocity self, AngularVelocity o) -> bool
4861 __ne__(AngularVelocity self, Particle d) -> bool
4863 return _IMP_atom.AngularVelocity___ne__(self, *args)
4865 def __le__(self, *args):
4867 __le__(AngularVelocity self, AngularVelocity o) -> bool
4868 __le__(AngularVelocity self, Particle d) -> bool
4870 return _IMP_atom.AngularVelocity___le__(self, *args)
4872 def __lt__(self, *args):
4874 __lt__(AngularVelocity self, AngularVelocity o) -> bool
4875 __lt__(AngularVelocity self, Particle d) -> bool
4877 return _IMP_atom.AngularVelocity___lt__(self, *args)
4879 def __ge__(self, *args):
4881 __ge__(AngularVelocity self, AngularVelocity o) -> bool
4882 __ge__(AngularVelocity self, Particle d) -> bool
4884 return _IMP_atom.AngularVelocity___ge__(self, *args)
4886 def __gt__(self, *args):
4888 __gt__(AngularVelocity self, AngularVelocity o) -> bool
4889 __gt__(AngularVelocity self, Particle d) -> bool
4891 return _IMP_atom.AngularVelocity___gt__(self, *args)
4894 """__hash__(AngularVelocity self) -> std::size_t"""
4895 return _IMP_atom.AngularVelocity___hash__(self)
4898 """__str__(AngularVelocity self) -> std::string"""
4899 return _IMP_atom.AngularVelocity___str__(self)
4902 """__repr__(AngularVelocity self) -> std::string"""
4903 return _IMP_atom.AngularVelocity___repr__(self)
4905 __swig_destroy__ = _IMP_atom.delete_AngularVelocity
4906 __del__ =
lambda self :
None;
4907 AngularVelocity_swigregister = _IMP_atom.AngularVelocity_swigregister
4908 AngularVelocity_swigregister(AngularVelocity)
4910 def AngularVelocity_get_velocity_key(*args):
4911 """AngularVelocity_get_velocity_key(unsigned int i) -> FloatKey"""
4912 return _IMP_atom.AngularVelocity_get_velocity_key(*args)
4914 def AngularVelocity_get_is_setup(*args):
4916 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4917 AngularVelocity_get_is_setup(_ParticleAdaptor p) -> bool
4919 return _IMP_atom.AngularVelocity_get_is_setup(*args)
4921 def AngularVelocity_setup_particle(*args):
4923 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> AngularVelocity
4924 setup_particle(_ParticleAdaptor decorator) -> AngularVelocity
4925 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Vector4D v) -> AngularVelocity
4926 AngularVelocity_setup_particle(_ParticleAdaptor decorator, Vector4D v) -> AngularVelocity
4928 return _IMP_atom.AngularVelocity_setup_particle(*args)
4930 class MolecularDynamics(Simulator):
4931 """Proxy of C++ IMP::atom::MolecularDynamics class"""
4932 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4933 def __init__(self, *args):
4934 """__init__(IMP::atom::MolecularDynamics self, Model m) -> MolecularDynamics"""
4935 this = _IMP_atom.new_MolecularDynamics(*args)
4936 try: self.this.append(this)
4937 except: self.this = this
4938 def get_kinetic_energy(self):
4939 """get_kinetic_energy(MolecularDynamics self) -> IMP::Float"""
4940 return _IMP_atom.MolecularDynamics_get_kinetic_energy(self)
4942 def get_kinetic_temperature(self, *args):
4943 """get_kinetic_temperature(MolecularDynamics self, IMP::Float ekinetic) -> IMP::Float"""
4944 return _IMP_atom.MolecularDynamics_get_kinetic_temperature(self, *args)
4946 def set_velocity_cap(self, *args):
4947 """set_velocity_cap(MolecularDynamics self, IMP::Float velocity_cap)"""
4948 return _IMP_atom.MolecularDynamics_set_velocity_cap(self, *args)
4950 def assign_velocities(self, *args):
4951 """assign_velocities(MolecularDynamics self, IMP::Float temperature)"""
4952 return _IMP_atom.MolecularDynamics_assign_velocities(self, *args)
4954 def setup(self, *args):
4955 """setup(MolecularDynamics self, IMP::kernel::ParticleIndexes const & ps)"""
4956 return _IMP_atom.MolecularDynamics_setup(self, *args)
4958 def do_step(self, *args):
4959 """do_step(MolecularDynamics self, IMP::kernel::ParticleIndexes const & sc, double dt) -> double"""
4960 return _IMP_atom.MolecularDynamics_do_step(self, *args)
4962 def get_is_simulation_particle(self, *args):
4963 """get_is_simulation_particle(MolecularDynamics self, IMP::kernel::ParticleIndex p) -> bool"""
4964 return _IMP_atom.MolecularDynamics_get_is_simulation_particle(self, *args)
4966 def get_version_info(self):
4967 """get_version_info(MolecularDynamics self) -> VersionInfo"""
4968 return _IMP_atom.MolecularDynamics_get_version_info(self)
4971 """__str__(MolecularDynamics self) -> std::string"""
4972 return _IMP_atom.MolecularDynamics___str__(self)
4975 """__repr__(MolecularDynamics self) -> std::string"""
4976 return _IMP_atom.MolecularDynamics___repr__(self)
4979 return _object_cast_to_MolecularDynamics(o)
4980 get_from = staticmethod(get_from)
4982 MolecularDynamics_swigregister = _IMP_atom.MolecularDynamics_swigregister
4983 MolecularDynamics_swigregister(MolecularDynamics)
4986 """Proxy of C++ IMP::atom::VelocityScalingOptimizerState class"""
4987 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4988 def __init__(self, *args):
4989 """__init__(IMP::atom::VelocityScalingOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature) -> VelocityScalingOptimizerState"""
4990 this = _IMP_atom.new_VelocityScalingOptimizerState(*args)
4991 try: self.this.append(this)
4992 except: self.this = this
4993 def set_particles(self, *args):
4994 """set_particles(VelocityScalingOptimizerState self, IMP::kernel::Particles const & pis)"""
4995 return _IMP_atom.VelocityScalingOptimizerState_set_particles(self, *args)
4997 def set_temperature(self, *args):
4998 """set_temperature(VelocityScalingOptimizerState self, IMP::Float temperature)"""
4999 return _IMP_atom.VelocityScalingOptimizerState_set_temperature(self, *args)
5001 def rescale_velocities(self):
5002 """rescale_velocities(VelocityScalingOptimizerState self)"""
5003 return _IMP_atom.VelocityScalingOptimizerState_rescale_velocities(self)
5005 def get_version_info(self):
5006 """get_version_info(VelocityScalingOptimizerState self) -> VersionInfo"""
5007 return _IMP_atom.VelocityScalingOptimizerState_get_version_info(self)
5010 """__str__(VelocityScalingOptimizerState self) -> std::string"""
5011 return _IMP_atom.VelocityScalingOptimizerState___str__(self)
5014 """__repr__(VelocityScalingOptimizerState self) -> std::string"""
5015 return _IMP_atom.VelocityScalingOptimizerState___repr__(self)
5018 return _object_cast_to_VelocityScalingOptimizerState(o)
5019 get_from = staticmethod(get_from)
5021 VelocityScalingOptimizerState_swigregister = _IMP_atom.VelocityScalingOptimizerState_swigregister
5022 VelocityScalingOptimizerState_swigregister(VelocityScalingOptimizerState)
5024 class Fragment(Hierarchy):
5025 """Proxy of C++ IMP::atom::Fragment class"""
5026 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5027 def set_residue_indexes(self, *args):
5028 """set_residue_indexes(Fragment self, IMP::Ints o)"""
5029 return _IMP_atom.Fragment_set_residue_indexes(self, *args)
5031 def get_residue_indexes(self):
5032 """get_residue_indexes(Fragment self) -> IMP::Ints"""
5033 return _IMP_atom.Fragment_get_residue_indexes(self)
5035 def get_contains_residue(self, *args):
5036 """get_contains_residue(Fragment self, int rindex) -> bool"""
5037 return _IMP_atom.Fragment_get_contains_residue(self, *args)
5039 def __init__(self, *args):
5041 __init__(IMP::atom::Fragment self) -> Fragment
5042 __init__(IMP::atom::Fragment self, Model m, ::IMP::kernel::ParticleIndex id) -> Fragment
5043 __init__(IMP::atom::Fragment self, _ParticleAdaptor d) -> Fragment
5045 this = _IMP_atom.new_Fragment(*args)
5046 try: self.this.append(this)
5047 except: self.this = this
5048 def get_is_setup(*args):
5050 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
5051 get_is_setup(_ParticleAdaptor p) -> bool
5053 return _IMP_atom.Fragment_get_is_setup(*args)
5055 get_is_setup = staticmethod(get_is_setup)
5056 def show(self, *args):
5058 show(Fragment self, _ostream out=std::cout)
5061 return _IMP_atom.Fragment_show(self, *args)
5063 def setup_particle(*args):
5065 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Fragment
5066 setup_particle(_ParticleAdaptor decorator) -> Fragment
5067 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Fragment other) -> Fragment
5068 setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
5069 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
5070 setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
5072 return _IMP_atom.Fragment_setup_particle(*args)
5074 setup_particle = staticmethod(setup_particle)
5075 def add_attribute(self, *args):
5077 add_attribute(Fragment self, FloatKey k, IMP::Float v, bool opt)
5078 add_attribute(Fragment self, FloatKey a0, IMP::Float a1)
5079 add_attribute(Fragment self, IntKey a0, IMP::Int a1)
5080 add_attribute(Fragment self, StringKey a0, IMP::String a1)
5081 add_attribute(Fragment self, ParticleIndexKey a0, Particle a1)
5082 add_attribute(Fragment self, ObjectKey a0, Object a1)
5084 return _IMP_atom.Fragment_add_attribute(self, *args)
5086 def get_value(self, *args):
5088 get_value(Fragment self, FloatKey a0) -> IMP::Float
5089 get_value(Fragment self, IntKey a0) -> IMP::Int
5090 get_value(Fragment self, StringKey a0) -> IMP::String
5091 get_value(Fragment self, ParticleIndexKey a0) -> Particle
5092 get_value(Fragment self, ObjectKey a0) -> Object
5094 return _IMP_atom.Fragment_get_value(self, *args)
5096 def set_value(self, *args):
5098 set_value(Fragment self, FloatKey a0, IMP::Float a1)
5099 set_value(Fragment self, IntKey a0, IMP::Int a1)
5100 set_value(Fragment self, StringKey a0, IMP::String a1)
5101 set_value(Fragment self, ParticleIndexKey a0, Particle a1)
5102 set_value(Fragment self, ObjectKey a0, Object a1)
5104 return _IMP_atom.Fragment_set_value(self, *args)
5106 def remove_attribute(self, *args):
5108 remove_attribute(Fragment self, FloatKey a0)
5109 remove_attribute(Fragment self, IntKey a0)
5110 remove_attribute(Fragment self, StringKey a0)
5111 remove_attribute(Fragment self, ParticleIndexKey a0)
5112 remove_attribute(Fragment self, ObjectKey a0)
5114 return _IMP_atom.Fragment_remove_attribute(self, *args)
5116 def has_attribute(self, *args):
5118 has_attribute(Fragment self, FloatKey a0) -> bool
5119 has_attribute(Fragment self, IntKey a0) -> bool
5120 has_attribute(Fragment self, StringKey a0) -> bool
5121 has_attribute(Fragment self, ParticleIndexKey a0) -> bool
5122 has_attribute(Fragment self, ObjectKey a0) -> bool
5124 return _IMP_atom.Fragment_has_attribute(self, *args)
5126 def get_derivative(self, *args):
5127 """get_derivative(Fragment self, FloatKey a0) -> double"""
5128 return _IMP_atom.Fragment_get_derivative(self, *args)
5131 """get_name(Fragment self) -> std::string"""
5132 return _IMP_atom.Fragment_get_name(self)
5134 def clear_caches(self):
5135 """clear_caches(Fragment self)"""
5136 return _IMP_atom.Fragment_clear_caches(self)
5138 def set_name(self, *args):
5139 """set_name(Fragment self, std::string a0)"""
5140 return _IMP_atom.Fragment_set_name(self, *args)
5143 """set_check_level(Fragment self, IMP::base::CheckLevel a0)"""
5144 return _IMP_atom.Fragment_set_check_level(self, *args)
5146 def add_to_derivative(self, *args):
5147 """add_to_derivative(Fragment self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5148 return _IMP_atom.Fragment_add_to_derivative(self, *args)
5150 def set_is_optimized(self, *args):
5151 """set_is_optimized(Fragment self, FloatKey a0, bool a1)"""
5152 return _IMP_atom.Fragment_set_is_optimized(self, *args)
5154 def get_is_optimized(self, *args):
5155 """get_is_optimized(Fragment self, FloatKey a0) -> bool"""
5156 return _IMP_atom.Fragment_get_is_optimized(self, *args)
5159 """get_check_level(Fragment self) -> IMP::base::CheckLevel"""
5160 return _IMP_atom.Fragment_get_check_level(self)
5162 def __eq__(self, *args):
5164 __eq__(Fragment self, Fragment o) -> bool
5165 __eq__(Fragment self, Particle d) -> bool
5167 return _IMP_atom.Fragment___eq__(self, *args)
5169 def __ne__(self, *args):
5171 __ne__(Fragment self, Fragment o) -> bool
5172 __ne__(Fragment self, Particle d) -> bool
5174 return _IMP_atom.Fragment___ne__(self, *args)
5176 def __le__(self, *args):
5178 __le__(Fragment self, Fragment o) -> bool
5179 __le__(Fragment self, Particle d) -> bool
5181 return _IMP_atom.Fragment___le__(self, *args)
5183 def __lt__(self, *args):
5185 __lt__(Fragment self, Fragment o) -> bool
5186 __lt__(Fragment self, Particle d) -> bool
5188 return _IMP_atom.Fragment___lt__(self, *args)
5190 def __ge__(self, *args):
5192 __ge__(Fragment self, Fragment o) -> bool
5193 __ge__(Fragment self, Particle d) -> bool
5195 return _IMP_atom.Fragment___ge__(self, *args)
5197 def __gt__(self, *args):
5199 __gt__(Fragment self, Fragment o) -> bool
5200 __gt__(Fragment self, Particle d) -> bool
5202 return _IMP_atom.Fragment___gt__(self, *args)
5205 """__hash__(Fragment self) -> std::size_t"""
5206 return _IMP_atom.Fragment___hash__(self)
5209 """__str__(Fragment self) -> std::string"""
5210 return _IMP_atom.Fragment___str__(self)
5213 """__repr__(Fragment self) -> std::string"""
5214 return _IMP_atom.Fragment___repr__(self)
5216 __swig_destroy__ = _IMP_atom.delete_Fragment
5217 __del__ =
lambda self :
None;
5218 Fragment_swigregister = _IMP_atom.Fragment_swigregister
5219 Fragment_swigregister(Fragment)
5221 def Fragment_get_is_setup(*args):
5223 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
5224 Fragment_get_is_setup(_ParticleAdaptor p) -> bool
5226 return _IMP_atom.Fragment_get_is_setup(*args)
5228 def Fragment_setup_particle(*args):
5230 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Fragment
5231 setup_particle(_ParticleAdaptor decorator) -> Fragment
5232 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Fragment other) -> Fragment
5233 setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
5234 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
5235 Fragment_setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
5237 return _IMP_atom.Fragment_setup_particle(*args)
5240 """Proxy of C++ IMP::atom::StereochemistryPairFilter class"""
5241 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5243 """__init__(IMP::atom::StereochemistryPairFilter self) -> StereochemistryPairFilter"""
5244 this = _IMP_atom.new_StereochemistryPairFilter()
5245 try: self.this.append(this)
5246 except: self.this = this
5247 def set_bonds(self, *args):
5248 """set_bonds(StereochemistryPairFilter self, IMP::kernel::Particles const & bonds)"""
5249 return _IMP_atom.StereochemistryPairFilter_set_bonds(self, *args)
5251 def set_angles(self, *args):
5252 """set_angles(StereochemistryPairFilter self, IMP::kernel::Particles const & angles)"""
5253 return _IMP_atom.StereochemistryPairFilter_set_angles(self, *args)
5255 def set_dihedrals(self, *args):
5256 """set_dihedrals(StereochemistryPairFilter self, IMP::kernel::Particles const & dihedrals)"""
5257 return _IMP_atom.StereochemistryPairFilter_set_dihedrals(self, *args)
5259 def do_get_inputs(self, *args):
5260 """do_get_inputs(StereochemistryPairFilter self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
5261 return _IMP_atom.StereochemistryPairFilter_do_get_inputs(self, *args)
5263 def get_value(self, *args):
5265 get_value(StereochemistryPairFilter self, IMP::kernel::ParticlePair const & a) -> int
5266 get_value(StereochemistryPairFilter self, IMP::kernel::ParticlePairsTemp const & o) -> IMP::Ints
5268 return _IMP_atom.StereochemistryPairFilter_get_value(self, *args)
5270 def get_value_index(self, *args):
5272 get_value_index(StereochemistryPairFilter self, Model m, IMP::kernel::ParticleIndexPair const & p) -> int
5273 get_value_index(StereochemistryPairFilter self, Model m, IMP::kernel::ParticleIndexPairs const & o) -> IMP::Ints
5275 return _IMP_atom.StereochemistryPairFilter_get_value_index(self, *args)
5277 def get_version_info(self):
5278 """get_version_info(StereochemistryPairFilter self) -> VersionInfo"""
5279 return _IMP_atom.StereochemistryPairFilter_get_version_info(self)
5282 """__str__(StereochemistryPairFilter self) -> std::string"""
5283 return _IMP_atom.StereochemistryPairFilter___str__(self)
5286 """__repr__(StereochemistryPairFilter self) -> std::string"""
5287 return _IMP_atom.StereochemistryPairFilter___repr__(self)
5290 return _object_cast_to_StereochemistryPairFilter(o)
5291 get_from = staticmethod(get_from)
5293 StereochemistryPairFilter_swigregister = _IMP_atom.StereochemistryPairFilter_swigregister
5294 StereochemistryPairFilter_swigregister(StereochemistryPairFilter)
5297 """Proxy of C++ IMP::atom::SoapPairFilter class"""
5298 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5299 def __init__(self, *args):
5300 """__init__(IMP::atom::SoapPairFilter self, std::string library) -> SoapPairFilter"""
5301 this = _IMP_atom.new_SoapPairFilter(*args)
5302 try: self.this.append(this)
5303 except: self.this = this
5304 def do_get_inputs(self, *args):
5305 """do_get_inputs(SoapPairFilter self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
5306 return _IMP_atom.SoapPairFilter_do_get_inputs(self, *args)
5308 def get_value(self, *args):
5310 get_value(SoapPairFilter self, IMP::kernel::ParticlePair const & a) -> int
5311 get_value(SoapPairFilter self, IMP::kernel::ParticlePairsTemp const & o) -> IMP::Ints
5313 return _IMP_atom.SoapPairFilter_get_value(self, *args)
5315 def get_value_index(self, *args):
5317 get_value_index(SoapPairFilter self, Model m, IMP::kernel::ParticleIndexPair const & p) -> int
5318 get_value_index(SoapPairFilter self, Model m, IMP::kernel::ParticleIndexPairs const & o) -> IMP::Ints
5320 return _IMP_atom.SoapPairFilter_get_value_index(self, *args)
5322 def get_version_info(self):
5323 """get_version_info(SoapPairFilter self) -> VersionInfo"""
5324 return _IMP_atom.SoapPairFilter_get_version_info(self)
5327 """__str__(SoapPairFilter self) -> std::string"""
5328 return _IMP_atom.SoapPairFilter___str__(self)
5331 """__repr__(SoapPairFilter self) -> std::string"""
5332 return _IMP_atom.SoapPairFilter___repr__(self)
5335 return _object_cast_to_SoapPairFilter(o)
5336 get_from = staticmethod(get_from)
5338 SoapPairFilter_swigregister = _IMP_atom.SoapPairFilter_swigregister
5339 SoapPairFilter_swigregister(SoapPairFilter)
5342 """Proxy of C++ IMP::atom::Mass class"""
5343 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5345 """get_mass(Mass self) -> IMP::Float"""
5346 return _IMP_atom.Mass_get_mass(self)
5348 def set_mass(self, *args):
5349 """set_mass(Mass self, IMP::Float d)"""
5350 return _IMP_atom.Mass_set_mass(self, *args)
5352 def __init__(self, *args):
5354 __init__(IMP::atom::Mass self) -> Mass
5355 __init__(IMP::atom::Mass self, Model m, ::IMP::kernel::ParticleIndex id) -> Mass
5356 __init__(IMP::atom::Mass self, _ParticleAdaptor d) -> Mass
5358 this = _IMP_atom.new_Mass(*args)
5359 try: self.this.append(this)
5360 except: self.this = this
5361 def get_is_setup(*args):
5363 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
5364 get_is_setup(_ParticleAdaptor p) -> bool
5366 return _IMP_atom.Mass_get_is_setup(*args)
5368 get_is_setup = staticmethod(get_is_setup)
5369 def show(self, *args):
5371 show(Mass self, _ostream out=std::cout)
5374 return _IMP_atom.Mass_show(self, *args)
5376 def setup_particle(*args):
5378 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float mass) -> Mass
5379 setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
5381 return _IMP_atom.Mass_setup_particle(*args)
5383 setup_particle = staticmethod(setup_particle)
5385 """get_mass_key() -> FloatKey"""
5386 return _IMP_atom.Mass_get_mass_key()
5388 get_mass_key = staticmethod(get_mass_key)
5389 def add_attribute(self, *args):
5391 add_attribute(Mass self, FloatKey k, IMP::Float v, bool opt)
5392 add_attribute(Mass self, FloatKey a0, IMP::Float a1)
5393 add_attribute(Mass self, IntKey a0, IMP::Int a1)
5394 add_attribute(Mass self, StringKey a0, IMP::String a1)
5395 add_attribute(Mass self, ParticleIndexKey a0, Particle a1)
5396 add_attribute(Mass self, ObjectKey a0, Object a1)
5398 return _IMP_atom.Mass_add_attribute(self, *args)
5400 def get_value(self, *args):
5402 get_value(Mass self, FloatKey a0) -> IMP::Float
5403 get_value(Mass self, IntKey a0) -> IMP::Int
5404 get_value(Mass self, StringKey a0) -> IMP::String
5405 get_value(Mass self, ParticleIndexKey a0) -> Particle
5406 get_value(Mass self, ObjectKey a0) -> Object
5408 return _IMP_atom.Mass_get_value(self, *args)
5410 def set_value(self, *args):
5412 set_value(Mass self, FloatKey a0, IMP::Float a1)
5413 set_value(Mass self, IntKey a0, IMP::Int a1)
5414 set_value(Mass self, StringKey a0, IMP::String a1)
5415 set_value(Mass self, ParticleIndexKey a0, Particle a1)
5416 set_value(Mass self, ObjectKey a0, Object a1)
5418 return _IMP_atom.Mass_set_value(self, *args)
5420 def remove_attribute(self, *args):
5422 remove_attribute(Mass self, FloatKey a0)
5423 remove_attribute(Mass self, IntKey a0)
5424 remove_attribute(Mass self, StringKey a0)
5425 remove_attribute(Mass self, ParticleIndexKey a0)
5426 remove_attribute(Mass self, ObjectKey a0)
5428 return _IMP_atom.Mass_remove_attribute(self, *args)
5430 def has_attribute(self, *args):
5432 has_attribute(Mass self, FloatKey a0) -> bool
5433 has_attribute(Mass self, IntKey a0) -> bool
5434 has_attribute(Mass self, StringKey a0) -> bool
5435 has_attribute(Mass self, ParticleIndexKey a0) -> bool
5436 has_attribute(Mass self, ObjectKey a0) -> bool
5438 return _IMP_atom.Mass_has_attribute(self, *args)
5440 def get_derivative(self, *args):
5441 """get_derivative(Mass self, FloatKey a0) -> double"""
5442 return _IMP_atom.Mass_get_derivative(self, *args)
5445 """get_name(Mass self) -> std::string"""
5446 return _IMP_atom.Mass_get_name(self)
5448 def clear_caches(self):
5449 """clear_caches(Mass self)"""
5450 return _IMP_atom.Mass_clear_caches(self)
5452 def set_name(self, *args):
5453 """set_name(Mass self, std::string a0)"""
5454 return _IMP_atom.Mass_set_name(self, *args)
5457 """set_check_level(Mass self, IMP::base::CheckLevel a0)"""
5458 return _IMP_atom.Mass_set_check_level(self, *args)
5460 def add_to_derivative(self, *args):
5461 """add_to_derivative(Mass self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5462 return _IMP_atom.Mass_add_to_derivative(self, *args)
5464 def set_is_optimized(self, *args):
5465 """set_is_optimized(Mass self, FloatKey a0, bool a1)"""
5466 return _IMP_atom.Mass_set_is_optimized(self, *args)
5468 def get_is_optimized(self, *args):
5469 """get_is_optimized(Mass self, FloatKey a0) -> bool"""
5470 return _IMP_atom.Mass_get_is_optimized(self, *args)
5473 """get_check_level(Mass self) -> IMP::base::CheckLevel"""
5474 return _IMP_atom.Mass_get_check_level(self)
5476 def __eq__(self, *args):
5478 __eq__(Mass self, Mass o) -> bool
5479 __eq__(Mass self, Particle d) -> bool
5481 return _IMP_atom.Mass___eq__(self, *args)
5483 def __ne__(self, *args):
5485 __ne__(Mass self, Mass o) -> bool
5486 __ne__(Mass self, Particle d) -> bool
5488 return _IMP_atom.Mass___ne__(self, *args)
5490 def __le__(self, *args):
5492 __le__(Mass self, Mass o) -> bool
5493 __le__(Mass self, Particle d) -> bool
5495 return _IMP_atom.Mass___le__(self, *args)
5497 def __lt__(self, *args):
5499 __lt__(Mass self, Mass o) -> bool
5500 __lt__(Mass self, Particle d) -> bool
5502 return _IMP_atom.Mass___lt__(self, *args)
5504 def __ge__(self, *args):
5506 __ge__(Mass self, Mass o) -> bool
5507 __ge__(Mass self, Particle d) -> bool
5509 return _IMP_atom.Mass___ge__(self, *args)
5511 def __gt__(self, *args):
5513 __gt__(Mass self, Mass o) -> bool
5514 __gt__(Mass self, Particle d) -> bool
5516 return _IMP_atom.Mass___gt__(self, *args)
5519 """__hash__(Mass self) -> std::size_t"""
5520 return _IMP_atom.Mass___hash__(self)
5523 """__str__(Mass self) -> std::string"""
5524 return _IMP_atom.Mass___str__(self)
5527 """__repr__(Mass self) -> std::string"""
5528 return _IMP_atom.Mass___repr__(self)
5530 __swig_destroy__ = _IMP_atom.delete_Mass
5531 __del__ =
lambda self :
None;
5532 Mass_swigregister = _IMP_atom.Mass_swigregister
5533 Mass_swigregister(Mass)
5535 def Mass_get_is_setup(*args):
5537 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
5538 Mass_get_is_setup(_ParticleAdaptor p) -> bool
5540 return _IMP_atom.Mass_get_is_setup(*args)
5542 def Mass_setup_particle(*args):
5544 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float mass) -> Mass
5545 Mass_setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
5547 return _IMP_atom.Mass_setup_particle(*args)
5549 def Mass_get_mass_key():
5550 """Mass_get_mass_key() -> FloatKey"""
5551 return _IMP_atom.Mass_get_mass_key()
5554 """Proxy of C++ IMP::atom::BondedPairFilter class"""
5555 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5557 """__init__(IMP::atom::BondedPairFilter self) -> BondedPairFilter"""
5558 this = _IMP_atom.new_BondedPairFilter()
5559 try: self.this.append(this)
5560 except: self.this = this
5561 def do_get_inputs(self, *args):
5562 """do_get_inputs(BondedPairFilter self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
5563 return _IMP_atom.BondedPairFilter_do_get_inputs(self, *args)
5565 def get_value(self, *args):
5567 get_value(BondedPairFilter self, IMP::kernel::ParticlePair const & a) -> int
5568 get_value(BondedPairFilter self, IMP::kernel::ParticlePairsTemp const & o) -> IMP::Ints
5570 return _IMP_atom.BondedPairFilter_get_value(self, *args)
5572 def get_value_index(self, *args):
5574 get_value_index(BondedPairFilter self, Model m, IMP::kernel::ParticleIndexPair const & p) -> int
5575 get_value_index(BondedPairFilter self, Model m, IMP::kernel::ParticleIndexPairs const & o) -> IMP::Ints
5577 return _IMP_atom.BondedPairFilter_get_value_index(self, *args)
5579 def get_version_info(self):
5580 """get_version_info(BondedPairFilter self) -> VersionInfo"""
5581 return _IMP_atom.BondedPairFilter_get_version_info(self)
5584 """__str__(BondedPairFilter self) -> std::string"""
5585 return _IMP_atom.BondedPairFilter___str__(self)
5588 """__repr__(BondedPairFilter self) -> std::string"""
5589 return _IMP_atom.BondedPairFilter___repr__(self)
5592 return _object_cast_to_BondedPairFilter(o)
5593 get_from = staticmethod(get_from)
5595 BondedPairFilter_swigregister = _IMP_atom.BondedPairFilter_swigregister
5596 BondedPairFilter_swigregister(BondedPairFilter)
5599 """Proxy of C++ IMP::atom::Mol2Selector class"""
5600 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5601 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined - class is abstract")
5602 def get_is_selected(self, *args):
5603 """get_is_selected(Mol2Selector self, std::string const & atom_line) -> bool"""
5604 return _IMP_atom.Mol2Selector_get_is_selected(self, *args)
5606 __swig_destroy__ = _IMP_atom.delete_Mol2Selector
5607 __del__ =
lambda self :
None;
5609 """__str__(Mol2Selector self) -> std::string"""
5610 return _IMP_atom.Mol2Selector___str__(self)
5613 """__repr__(Mol2Selector self) -> std::string"""
5614 return _IMP_atom.Mol2Selector___repr__(self)
5617 return _object_cast_to_Mol2Selector(o)
5618 get_from = staticmethod(get_from)
5620 Mol2Selector_swigregister = _IMP_atom.Mol2Selector_swigregister
5621 Mol2Selector_swigregister(Mol2Selector)
5623 class AllMol2Selector(Mol2Selector):
5624 """Proxy of C++ IMP::atom::AllMol2Selector class"""
5625 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5626 def get_version_info(self):
5627 """get_version_info(AllMol2Selector self) -> VersionInfo"""
5628 return _IMP_atom.AllMol2Selector_get_version_info(self)
5631 """__str__(AllMol2Selector self) -> std::string"""
5632 return _IMP_atom.AllMol2Selector___str__(self)
5635 """__repr__(AllMol2Selector self) -> std::string"""
5636 return _IMP_atom.AllMol2Selector___repr__(self)
5639 return _object_cast_to_AllMol2Selector(o)
5640 get_from = staticmethod(get_from)
5643 """__init__(IMP::atom::AllMol2Selector self) -> AllMol2Selector"""
5644 this = _IMP_atom.new_AllMol2Selector()
5645 try: self.this.append(this)
5646 except: self.this = this
5647 AllMol2Selector_swigregister = _IMP_atom.AllMol2Selector_swigregister
5648 AllMol2Selector_swigregister(AllMol2Selector)
5650 class NonHydrogenMol2Selector(Mol2Selector):
5651 """Proxy of C++ IMP::atom::NonHydrogenMol2Selector class"""
5652 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5653 def get_version_info(self):
5654 """get_version_info(NonHydrogenMol2Selector self) -> VersionInfo"""
5655 return _IMP_atom.NonHydrogenMol2Selector_get_version_info(self)
5658 """__str__(NonHydrogenMol2Selector self) -> std::string"""
5659 return _IMP_atom.NonHydrogenMol2Selector___str__(self)
5662 """__repr__(NonHydrogenMol2Selector self) -> std::string"""
5663 return _IMP_atom.NonHydrogenMol2Selector___repr__(self)
5666 return _object_cast_to_NonHydrogenMol2Selector(o)
5667 get_from = staticmethod(get_from)
5670 """__init__(IMP::atom::NonHydrogenMol2Selector self) -> NonHydrogenMol2Selector"""
5671 this = _IMP_atom.new_NonHydrogenMol2Selector()
5672 try: self.this.append(this)
5673 except: self.this = this
5674 NonHydrogenMol2Selector_swigregister = _IMP_atom.NonHydrogenMol2Selector_swigregister
5675 NonHydrogenMol2Selector_swigregister(NonHydrogenMol2Selector)
5680 read_mol2(TextInput mol2_file, Model model, Mol2Selector mol2sel=None) -> Hierarchy
5681 read_mol2(TextInput mol2_file, Model model) -> Hierarchy
5683 return _IMP_atom.read_mol2(*args)
5686 """write_mol2(Hierarchy rhd, TextOutput file_name)"""
5687 return _IMP_atom.write_mol2(*args)
5689 """Proxy of C++ IMP::atom::SecondaryStructureResidue class"""
5690 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5691 def __init__(self, *args):
5693 __init__(IMP::atom::SecondaryStructureResidue self) -> SecondaryStructureResidue
5694 __init__(IMP::atom::SecondaryStructureResidue self, Model m, ::IMP::kernel::ParticleIndex id) -> SecondaryStructureResidue
5695 __init__(IMP::atom::SecondaryStructureResidue self, _ParticleAdaptor d) -> SecondaryStructureResidue
5697 this = _IMP_atom.new_SecondaryStructureResidue(*args)
5698 try: self.this.append(this)
5699 except: self.this = this
5700 def show(self, *args):
5702 show(SecondaryStructureResidue self, _ostream out=std::cout)
5703 show(SecondaryStructureResidue self)
5705 return _IMP_atom.SecondaryStructureResidue_show(self, *args)
5707 def setup_particle(*args):
5709 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand,
5710 IMP::Float prob_coil) -> SecondaryStructureResidue
5711 setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
5712 setup_particle(Particle res_p) -> SecondaryStructureResidue
5714 return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
5716 setup_particle = staticmethod(setup_particle)
5717 def get_is_setup(*args):
5719 get_is_setup(_ParticleAdaptor p) -> bool
5720 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
5722 return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
5724 get_is_setup = staticmethod(get_is_setup)
5725 def get_particle(self):
5726 """get_particle(SecondaryStructureResidue self) -> Particle"""
5727 return _IMP_atom.SecondaryStructureResidue_get_particle(self)
5729 def get_all_probabilities(self):
5730 """get_all_probabilities(SecondaryStructureResidue self) -> IMP::Floats"""
5731 return _IMP_atom.SecondaryStructureResidue_get_all_probabilities(self)
5733 def get_prob_helix(self):
5734 """get_prob_helix(SecondaryStructureResidue self) -> IMP::Float"""
5735 return _IMP_atom.SecondaryStructureResidue_get_prob_helix(self)
5737 def set_prob_helix(self, *args):
5738 """set_prob_helix(SecondaryStructureResidue self, IMP::Float t)"""
5739 return _IMP_atom.SecondaryStructureResidue_set_prob_helix(self, *args)
5741 def get_prob_strand(self):
5742 """get_prob_strand(SecondaryStructureResidue self) -> IMP::Float"""
5743 return _IMP_atom.SecondaryStructureResidue_get_prob_strand(self)
5745 def set_prob_strand(self, *args):
5746 """set_prob_strand(SecondaryStructureResidue self, IMP::Float t)"""
5747 return _IMP_atom.SecondaryStructureResidue_set_prob_strand(self, *args)
5749 def get_prob_coil(self):
5750 """get_prob_coil(SecondaryStructureResidue self) -> IMP::Float"""
5751 return _IMP_atom.SecondaryStructureResidue_get_prob_coil(self)
5753 def set_prob_coil(self, *args):
5754 """set_prob_coil(SecondaryStructureResidue self, IMP::Float t)"""
5755 return _IMP_atom.SecondaryStructureResidue_set_prob_coil(self, *args)
5757 def get_prob_helix_key():
5758 """get_prob_helix_key() -> FloatKey"""
5759 return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
5761 get_prob_helix_key = staticmethod(get_prob_helix_key)
5762 def get_prob_strand_key():
5763 """get_prob_strand_key() -> FloatKey"""
5764 return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
5766 get_prob_strand_key = staticmethod(get_prob_strand_key)
5767 def get_prob_coil_key():
5768 """get_prob_coil_key() -> FloatKey"""
5769 return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
5771 get_prob_coil_key = staticmethod(get_prob_coil_key)
5772 def add_attribute(self, *args):
5774 add_attribute(SecondaryStructureResidue self, FloatKey k, IMP::Float v, bool opt)
5775 add_attribute(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
5776 add_attribute(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
5777 add_attribute(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
5778 add_attribute(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
5779 add_attribute(SecondaryStructureResidue self, ObjectKey a0, Object a1)
5781 return _IMP_atom.SecondaryStructureResidue_add_attribute(self, *args)
5783 def get_value(self, *args):
5785 get_value(SecondaryStructureResidue self, FloatKey a0) -> IMP::Float
5786 get_value(SecondaryStructureResidue self, IntKey a0) -> IMP::Int
5787 get_value(SecondaryStructureResidue self, StringKey a0) -> IMP::String
5788 get_value(SecondaryStructureResidue self, ParticleIndexKey a0) -> Particle
5789 get_value(SecondaryStructureResidue self, ObjectKey a0) -> Object
5791 return _IMP_atom.SecondaryStructureResidue_get_value(self, *args)
5793 def set_value(self, *args):
5795 set_value(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
5796 set_value(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
5797 set_value(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
5798 set_value(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
5799 set_value(SecondaryStructureResidue self, ObjectKey a0, Object a1)
5801 return _IMP_atom.SecondaryStructureResidue_set_value(self, *args)
5803 def remove_attribute(self, *args):
5805 remove_attribute(SecondaryStructureResidue self, FloatKey a0)
5806 remove_attribute(SecondaryStructureResidue self, IntKey a0)
5807 remove_attribute(SecondaryStructureResidue self, StringKey a0)
5808 remove_attribute(SecondaryStructureResidue self, ParticleIndexKey a0)
5809 remove_attribute(SecondaryStructureResidue self, ObjectKey a0)
5811 return _IMP_atom.SecondaryStructureResidue_remove_attribute(self, *args)
5813 def has_attribute(self, *args):
5815 has_attribute(SecondaryStructureResidue self, FloatKey a0) -> bool
5816 has_attribute(SecondaryStructureResidue self, IntKey a0) -> bool
5817 has_attribute(SecondaryStructureResidue self, StringKey a0) -> bool
5818 has_attribute(SecondaryStructureResidue self, ParticleIndexKey a0) -> bool
5819 has_attribute(SecondaryStructureResidue self, ObjectKey a0) -> bool
5821 return _IMP_atom.SecondaryStructureResidue_has_attribute(self, *args)
5823 def get_derivative(self, *args):
5824 """get_derivative(SecondaryStructureResidue self, FloatKey a0) -> double"""
5825 return _IMP_atom.SecondaryStructureResidue_get_derivative(self, *args)
5828 """get_name(SecondaryStructureResidue self) -> std::string"""
5829 return _IMP_atom.SecondaryStructureResidue_get_name(self)
5831 def clear_caches(self):
5832 """clear_caches(SecondaryStructureResidue self)"""
5833 return _IMP_atom.SecondaryStructureResidue_clear_caches(self)
5835 def set_name(self, *args):
5836 """set_name(SecondaryStructureResidue self, std::string a0)"""
5837 return _IMP_atom.SecondaryStructureResidue_set_name(self, *args)
5840 """set_check_level(SecondaryStructureResidue self, IMP::base::CheckLevel a0)"""
5841 return _IMP_atom.SecondaryStructureResidue_set_check_level(self, *args)
5843 def add_to_derivative(self, *args):
5844 """add_to_derivative(SecondaryStructureResidue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5845 return _IMP_atom.SecondaryStructureResidue_add_to_derivative(self, *args)
5847 def set_is_optimized(self, *args):
5848 """set_is_optimized(SecondaryStructureResidue self, FloatKey a0, bool a1)"""
5849 return _IMP_atom.SecondaryStructureResidue_set_is_optimized(self, *args)
5851 def get_is_optimized(self, *args):
5852 """get_is_optimized(SecondaryStructureResidue self, FloatKey a0) -> bool"""
5853 return _IMP_atom.SecondaryStructureResidue_get_is_optimized(self, *args)
5856 """get_check_level(SecondaryStructureResidue self) -> IMP::base::CheckLevel"""
5857 return _IMP_atom.SecondaryStructureResidue_get_check_level(self)
5859 def __eq__(self, *args):
5861 __eq__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5862 __eq__(SecondaryStructureResidue self, Particle d) -> bool
5864 return _IMP_atom.SecondaryStructureResidue___eq__(self, *args)
5866 def __ne__(self, *args):
5868 __ne__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5869 __ne__(SecondaryStructureResidue self, Particle d) -> bool
5871 return _IMP_atom.SecondaryStructureResidue___ne__(self, *args)
5873 def __le__(self, *args):
5875 __le__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5876 __le__(SecondaryStructureResidue self, Particle d) -> bool
5878 return _IMP_atom.SecondaryStructureResidue___le__(self, *args)
5880 def __lt__(self, *args):
5882 __lt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5883 __lt__(SecondaryStructureResidue self, Particle d) -> bool
5885 return _IMP_atom.SecondaryStructureResidue___lt__(self, *args)
5887 def __ge__(self, *args):
5889 __ge__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5890 __ge__(SecondaryStructureResidue self, Particle d) -> bool
5892 return _IMP_atom.SecondaryStructureResidue___ge__(self, *args)
5894 def __gt__(self, *args):
5896 __gt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5897 __gt__(SecondaryStructureResidue self, Particle d) -> bool
5899 return _IMP_atom.SecondaryStructureResidue___gt__(self, *args)
5902 """__hash__(SecondaryStructureResidue self) -> std::size_t"""
5903 return _IMP_atom.SecondaryStructureResidue___hash__(self)
5906 """__str__(SecondaryStructureResidue self) -> std::string"""
5907 return _IMP_atom.SecondaryStructureResidue___str__(self)
5910 """__repr__(SecondaryStructureResidue self) -> std::string"""
5911 return _IMP_atom.SecondaryStructureResidue___repr__(self)
5913 __swig_destroy__ = _IMP_atom.delete_SecondaryStructureResidue
5914 __del__ =
lambda self :
None;
5915 SecondaryStructureResidue_swigregister = _IMP_atom.SecondaryStructureResidue_swigregister
5916 SecondaryStructureResidue_swigregister(SecondaryStructureResidue)
5918 def SecondaryStructureResidue_setup_particle(*args):
5920 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand,
5921 IMP::Float prob_coil) -> SecondaryStructureResidue
5922 setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
5923 SecondaryStructureResidue_setup_particle(Particle res_p) -> SecondaryStructureResidue
5925 return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
5927 def SecondaryStructureResidue_get_is_setup(*args):
5929 get_is_setup(_ParticleAdaptor p) -> bool
5930 SecondaryStructureResidue_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
5932 return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
5934 def SecondaryStructureResidue_get_prob_helix_key():
5935 """SecondaryStructureResidue_get_prob_helix_key() -> FloatKey"""
5936 return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
5938 def SecondaryStructureResidue_get_prob_strand_key():
5939 """SecondaryStructureResidue_get_prob_strand_key() -> FloatKey"""
5940 return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
5942 def SecondaryStructureResidue_get_prob_coil_key():
5943 """SecondaryStructureResidue_get_prob_coil_key() -> FloatKey"""
5944 return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
5949 setup_coarse_secondary_structure_residue(IMP::kernel::Particles const & ssr_ps, Model mdl, bool winner_takes_all_per_res=False) -> SecondaryStructureResidue
5950 setup_coarse_secondary_structure_residue(IMP::kernel::Particles const & ssr_ps, Model mdl) -> SecondaryStructureResidue
5952 return _IMP_atom.setup_coarse_secondary_structure_residue(*args)
5956 setup_coarse_secondary_structure_residues(IMP::kernel::Particles const & ssr_ps, Model mdl, int coarse_factor, int start_res_num,
5957 bool winner_takes_all_per_res=False) -> IMP::atom::SecondaryStructureResidues
5958 setup_coarse_secondary_structure_residues(IMP::kernel::Particles const & ssr_ps, Model mdl, int coarse_factor, int start_res_num) -> IMP::atom::SecondaryStructureResidues
5960 return _IMP_atom.setup_coarse_secondary_structure_residues(*args)
5963 """get_secondary_structure_match_score(SecondaryStructureResidue ssr1, SecondaryStructureResidue ssr2) -> IMP::Float"""
5964 return _IMP_atom.get_secondary_structure_match_score(*args)
5966 def read_psipred(*args):
5968 read_psipred(TextInput inf, Model mdl) -> IMP::atom::SecondaryStructureResidues
5969 read_psipred(TextInput inf, IMP::kernel::Particles ps) -> IMP::atom::SecondaryStructureResidues
5971 return _IMP_atom.read_psipred(*args)
5973 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> class"""
5974 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5975 __repr__ = _swig_repr
5976 def __init__(self, *args):
5978 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0, std::string name="FunctorDistancePairScore %1%") -> _ADopeBase
5979 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0) -> _ADopeBase
5981 this = _IMP_atom.new__ADopeBase(*args)
5982 try: self.this.append(this)
5983 except: self.this = this
5984 def do_get_inputs(self, *args):
5985 """do_get_inputs(_ADopeBase self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
5986 return _IMP_atom._ADopeBase_do_get_inputs(self, *args)
5988 def get_score_functor(self):
5989 """get_score_functor(_ADopeBase self) -> Dope"""
5990 return _IMP_atom._ADopeBase_get_score_functor(self)
5992 def get_version_info(self):
5993 """get_version_info(_ADopeBase self) -> VersionInfo"""
5994 return _IMP_atom._ADopeBase_get_version_info(self)
5996 _ADopeBase_swigregister = _IMP_atom._ADopeBase_swigregister
5997 _ADopeBase_swigregister(_ADopeBase)
6000 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::DopeType,false,true,false)>)> class"""
6001 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6002 __repr__ = _swig_repr
6003 def __init__(self, *args):
6005 __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,
6006 std::string name="FunctorDistancePairScore %1%") -> _BDopeBase
6007 __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
6009 this = _IMP_atom.new__BDopeBase(*args)
6010 try: self.this.append(this)
6011 except: self.this = this
6012 def do_get_inputs(self, *args):
6013 """do_get_inputs(_BDopeBase self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
6014 return _IMP_atom._BDopeBase_do_get_inputs(self, *args)
6016 def get_score_functor(self):
6017 """get_score_functor(_BDopeBase self) -> _DopeBase"""
6018 return _IMP_atom._BDopeBase_get_score_functor(self)
6020 def get_version_info(self):
6021 """get_version_info(_BDopeBase self) -> VersionInfo"""
6022 return _IMP_atom._BDopeBase_get_version_info(self)
6024 _BDopeBase_swigregister = _IMP_atom._BDopeBase_swigregister
6025 _BDopeBase_swigregister(_BDopeBase)
6028 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> class"""
6029 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6030 __repr__ = _swig_repr
6031 def __init__(self, *args):
6033 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::OrientedSoap >::DistanceScore const & t0,
6034 std::string name="FunctorDistancePairScore %1%") -> _OrientedSoapBase
6035 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::OrientedSoap >::DistanceScore const & t0) -> _OrientedSoapBase
6037 this = _IMP_atom.new__OrientedSoapBase(*args)
6038 try: self.this.append(this)
6039 except: self.this = this
6040 def do_get_inputs(self, *args):
6041 """do_get_inputs(_OrientedSoapBase self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
6042 return _IMP_atom._OrientedSoapBase_do_get_inputs(self, *args)
6044 def get_score_functor(self):
6045 """get_score_functor(_OrientedSoapBase self) -> IMP::score_functor::OrientedSoap &"""
6046 return _IMP_atom._OrientedSoapBase_get_score_functor(self)
6048 def get_version_info(self):
6049 """get_version_info(_OrientedSoapBase self) -> VersionInfo"""
6050 return _IMP_atom._OrientedSoapBase_get_version_info(self)
6052 _OrientedSoapBase_swigregister = _IMP_atom._OrientedSoapBase_swigregister
6053 _OrientedSoapBase_swigregister(_OrientedSoapBase)
6056 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::ProteinLigandType,true,false)>)> class"""
6057 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6058 __repr__ = _swig_repr
6059 def __init__(self, *args):
6061 __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,
6062 std::string name="FunctorDistancePairScore %1%") -> _SPSFTB
6063 __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
6065 this = _IMP_atom.new__SPSFTB(*args)
6066 try: self.this.append(this)
6067 except: self.this = this
6068 def do_get_inputs(self, *args):
6069 """do_get_inputs(_SPSFTB self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
6070 return _IMP_atom._SPSFTB_do_get_inputs(self, *args)
6072 def get_score_functor(self):
6073 """get_score_functor(_SPSFTB self) -> IMP::score_functor::Statistical< IMP::atom::ProteinLigandType,true,false,false > &"""
6074 return _IMP_atom._SPSFTB_get_score_functor(self)
6076 def get_version_info(self):
6077 """get_version_info(_SPSFTB self) -> VersionInfo"""
6078 return _IMP_atom._SPSFTB_get_version_info(self)
6080 _SPSFTB_swigregister = _IMP_atom._SPSFTB_swigregister
6081 _SPSFTB_swigregister(_SPSFTB)
6083 class _SPSTF(_SPSFTB):
6084 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> class"""
6085 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6086 __repr__ = _swig_repr
6087 def __init__(self, *args):
6089 __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file) -> _SPSTF
6090 __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSTF
6092 this = _IMP_atom.new__SPSTF(*args)
6093 try: self.this.append(this)
6094 except: self.this = this
6095 __swig_destroy__ = _IMP_atom.delete__SPSTF
6096 __del__ =
lambda self :
None;
6097 _SPSTF_swigregister = _IMP_atom._SPSTF_swigregister
6098 _SPSTF_swigregister(_SPSTF)
6100 class _SPSFT(_BDopeBase):
6101 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> class"""
6102 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6103 __repr__ = _swig_repr
6104 def __init__(self, *args):
6106 __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file) -> _SPSFT
6107 __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSFT
6109 this = _IMP_atom.new__SPSFT(*args)
6110 try: self.this.append(this)
6111 except: self.this = this
6112 __swig_destroy__ = _IMP_atom.delete__SPSFT
6113 __del__ =
lambda self :
None;
6114 _SPSFT_swigregister = _IMP_atom._SPSFT_swigregister
6115 _SPSFT_swigregister(_SPSFT)
6117 class ProteinLigandAtomPairScore(_SPSTF):
6118 """Proxy of C++ IMP::atom::ProteinLigandAtomPairScore class"""
6119 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6120 def __init__(self, *args):
6122 __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold=std::numeric_limits< double >::max()) -> ProteinLigandAtomPairScore
6123 __init__(IMP::atom::ProteinLigandAtomPairScore self) -> ProteinLigandAtomPairScore
6124 __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold, TextInput data_file) -> ProteinLigandAtomPairScore
6126 this = _IMP_atom.new_ProteinLigandAtomPairScore(*args)
6127 try: self.this.append(this)
6128 except: self.this = this
6129 def get_maximum_distance(self):
6130 """get_maximum_distance(ProteinLigandAtomPairScore self) -> double"""
6131 return _IMP_atom.ProteinLigandAtomPairScore_get_maximum_distance(self)
6134 """__str__(ProteinLigandAtomPairScore self) -> std::string"""
6135 return _IMP_atom.ProteinLigandAtomPairScore___str__(self)
6138 """__repr__(ProteinLigandAtomPairScore self) -> std::string"""
6139 return _IMP_atom.ProteinLigandAtomPairScore___repr__(self)
6142 return _object_cast_to_ProteinLigandAtomPairScore(o)
6143 get_from = staticmethod(get_from)
6145 __swig_destroy__ = _IMP_atom.delete_ProteinLigandAtomPairScore
6146 __del__ =
lambda self :
None;
6147 ProteinLigandAtomPairScore_swigregister = _IMP_atom.ProteinLigandAtomPairScore_swigregister
6148 ProteinLigandAtomPairScore_swigregister(ProteinLigandAtomPairScore)
6151 """Proxy of C++ IMP::atom::ProteinLigandRestraint class"""
6152 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6153 def __init__(self, *args):
6155 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold=std::numeric_limits< double >::max()) -> ProteinLigandRestraint
6156 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand) -> ProteinLigandRestraint
6157 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold, TextInput data_file) -> ProteinLigandRestraint
6159 this = _IMP_atom.new_ProteinLigandRestraint(*args)
6160 try: self.this.append(this)
6161 except: self.this = this
6163 """__str__(ProteinLigandRestraint self) -> std::string"""
6164 return _IMP_atom.ProteinLigandRestraint___str__(self)
6167 """__repr__(ProteinLigandRestraint self) -> std::string"""
6168 return _IMP_atom.ProteinLigandRestraint___repr__(self)
6171 return _object_cast_to_ProteinLigandRestraint(o)
6172 get_from = staticmethod(get_from)
6174 __swig_destroy__ = _IMP_atom.delete_ProteinLigandRestraint
6175 __del__ =
lambda self :
None;
6176 ProteinLigandRestraint_swigregister = _IMP_atom.ProteinLigandRestraint_swigregister
6177 ProteinLigandRestraint_swigregister(ProteinLigandRestraint)
6181 """add_protein_ligand_score_data(Hierarchy h)"""
6182 return _IMP_atom.add_protein_ligand_score_data(*args)
6183 class AtomType(IMP.base._Value):
6184 """Proxy of C++ IMP::Key<(8974343,false)> class"""
6185 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6186 def __init__(self, *args):
6188 __init__(IMP::Key<(8974343,false)> self) -> AtomType
6189 __init__(IMP::Key<(8974343,false)> self, std::string c) -> AtomType
6190 __init__(IMP::Key<(8974343,false)> self, unsigned int i) -> AtomType
6192 this = _IMP_atom.new_AtomType(*args)
6193 try: self.this.append(this)
6194 except: self.this = this
6196 """add_key(std::string sc) -> unsigned int"""
6197 return _IMP_atom.AtomType_add_key(*args)
6199 add_key = staticmethod(add_key)
6200 def get_key_exists(*args):
6201 """get_key_exists(std::string sc) -> bool"""
6202 return _IMP_atom.AtomType_get_key_exists(*args)
6204 get_key_exists = staticmethod(get_key_exists)
6205 def get_string(self):
6206 """get_string(AtomType self) -> std::string const"""
6207 return _IMP_atom.AtomType_get_string(self)
6209 def __cmp__(self, *args):
6210 """__cmp__(AtomType self, AtomType o) -> int"""
6211 return _IMP_atom.AtomType___cmp__(self, *args)
6213 def __eq__(self, *args):
6214 """__eq__(AtomType self, AtomType o) -> bool"""
6215 return _IMP_atom.AtomType___eq__(self, *args)
6217 def __ne__(self, *args):
6218 """__ne__(AtomType self, AtomType o) -> bool"""
6219 return _IMP_atom.AtomType___ne__(self, *args)
6221 def __lt__(self, *args):
6222 """__lt__(AtomType self, AtomType o) -> bool"""
6223 return _IMP_atom.AtomType___lt__(self, *args)
6225 def __gt__(self, *args):
6226 """__gt__(AtomType self, AtomType o) -> bool"""
6227 return _IMP_atom.AtomType___gt__(self, *args)
6229 def __ge__(self, *args):
6230 """__ge__(AtomType self, AtomType o) -> bool"""
6231 return _IMP_atom.AtomType___ge__(self, *args)
6233 def __le__(self, *args):
6234 """__le__(AtomType self, AtomType o) -> bool"""
6235 return _IMP_atom.AtomType___le__(self, *args)
6238 """__hash__(AtomType self) -> std::size_t"""
6239 return _IMP_atom.AtomType___hash__(self)
6241 def show(self, *args):
6243 show(AtomType self, _ostream out=std::cout)
6246 return _IMP_atom.AtomType_show(self, *args)
6248 def add_alias(*args):
6249 """add_alias(AtomType old_key, std::string new_name) -> AtomType"""
6250 return _IMP_atom.AtomType_add_alias(*args)
6252 add_alias = staticmethod(add_alias)
6254 """get_index(AtomType self) -> unsigned int"""
6255 return _IMP_atom.AtomType_get_index(self)
6257 def show_all(*args):
6258 """show_all(_ostream out)"""
6259 return _IMP_atom.AtomType_show_all(*args)
6261 show_all = staticmethod(show_all)
6262 def get_all_strings():
6263 """get_all_strings() -> IMP::base::Vector< std::string >"""
6264 return _IMP_atom.AtomType_get_all_strings()
6266 get_all_strings = staticmethod(get_all_strings)
6267 def get_number_unique():
6268 """get_number_unique() -> unsigned int"""
6269 return _IMP_atom.AtomType_get_number_unique()
6271 get_number_unique = staticmethod(get_number_unique)
6273 """__str__(AtomType self) -> std::string"""
6274 return _IMP_atom.AtomType___str__(self)
6277 """__repr__(AtomType self) -> std::string"""
6278 return _IMP_atom.AtomType___repr__(self)
6280 __swig_destroy__ = _IMP_atom.delete_AtomType
6281 __del__ =
lambda self :
None;
6282 AtomType_swigregister = _IMP_atom.AtomType_swigregister
6283 AtomType_swigregister(AtomType)
6285 def AtomType_add_key(*args):
6286 """AtomType_add_key(std::string sc) -> unsigned int"""
6287 return _IMP_atom.AtomType_add_key(*args)
6289 def AtomType_get_key_exists(*args):
6290 """AtomType_get_key_exists(std::string sc) -> bool"""
6291 return _IMP_atom.AtomType_get_key_exists(*args)
6293 def AtomType_add_alias(*args):
6294 """AtomType_add_alias(AtomType old_key, std::string new_name) -> AtomType"""
6295 return _IMP_atom.AtomType_add_alias(*args)
6297 def AtomType_show_all(*args):
6298 """AtomType_show_all(_ostream out)"""
6299 return _IMP_atom.AtomType_show_all(*args)
6301 def AtomType_get_all_strings():
6302 """AtomType_get_all_strings() -> IMP::base::Vector< std::string >"""
6303 return _IMP_atom.AtomType_get_all_strings()
6305 def AtomType_get_number_unique():
6306 """AtomType_get_number_unique() -> unsigned int"""
6307 return _IMP_atom.AtomType_get_number_unique()
6309 class ResidueType(IMP.base._Value):
6310 """Proxy of C++ IMP::Key<(90784334,true)> class"""
6311 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6312 def __init__(self, *args):
6314 __init__(IMP::Key<(90784334,true)> self) -> ResidueType
6315 __init__(IMP::Key<(90784334,true)> self, std::string c) -> ResidueType
6316 __init__(IMP::Key<(90784334,true)> self, unsigned int i) -> ResidueType
6318 this = _IMP_atom.new_ResidueType(*args)
6319 try: self.this.append(this)
6320 except: self.this = this
6322 """add_key(std::string sc) -> unsigned int"""
6323 return _IMP_atom.ResidueType_add_key(*args)
6325 add_key = staticmethod(add_key)
6326 def get_key_exists(*args):
6327 """get_key_exists(std::string sc) -> bool"""
6328 return _IMP_atom.ResidueType_get_key_exists(*args)
6330 get_key_exists = staticmethod(get_key_exists)
6331 def get_string(self):
6332 """get_string(ResidueType self) -> std::string const"""
6333 return _IMP_atom.ResidueType_get_string(self)
6335 def __cmp__(self, *args):
6336 """__cmp__(ResidueType self, ResidueType o) -> int"""
6337 return _IMP_atom.ResidueType___cmp__(self, *args)
6339 def __eq__(self, *args):
6340 """__eq__(ResidueType self, ResidueType o) -> bool"""
6341 return _IMP_atom.ResidueType___eq__(self, *args)
6343 def __ne__(self, *args):
6344 """__ne__(ResidueType self, ResidueType o) -> bool"""
6345 return _IMP_atom.ResidueType___ne__(self, *args)
6347 def __lt__(self, *args):
6348 """__lt__(ResidueType self, ResidueType o) -> bool"""
6349 return _IMP_atom.ResidueType___lt__(self, *args)
6351 def __gt__(self, *args):
6352 """__gt__(ResidueType self, ResidueType o) -> bool"""
6353 return _IMP_atom.ResidueType___gt__(self, *args)
6355 def __ge__(self, *args):
6356 """__ge__(ResidueType self, ResidueType o) -> bool"""
6357 return _IMP_atom.ResidueType___ge__(self, *args)
6359 def __le__(self, *args):
6360 """__le__(ResidueType self, ResidueType o) -> bool"""
6361 return _IMP_atom.ResidueType___le__(self, *args)
6364 """__hash__(ResidueType self) -> std::size_t"""
6365 return _IMP_atom.ResidueType___hash__(self)
6367 def show(self, *args):
6369 show(ResidueType self, _ostream out=std::cout)
6370 show(ResidueType self)
6372 return _IMP_atom.ResidueType_show(self, *args)
6374 def add_alias(*args):
6375 """add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
6376 return _IMP_atom.ResidueType_add_alias(*args)
6378 add_alias = staticmethod(add_alias)
6380 """get_index(ResidueType self) -> unsigned int"""
6381 return _IMP_atom.ResidueType_get_index(self)
6383 def show_all(*args):
6384 """show_all(_ostream out)"""
6385 return _IMP_atom.ResidueType_show_all(*args)
6387 show_all = staticmethod(show_all)
6388 def get_all_strings():
6389 """get_all_strings() -> IMP::base::Vector< std::string >"""
6390 return _IMP_atom.ResidueType_get_all_strings()
6392 get_all_strings = staticmethod(get_all_strings)
6393 def get_number_unique():
6394 """get_number_unique() -> unsigned int"""
6395 return _IMP_atom.ResidueType_get_number_unique()
6397 get_number_unique = staticmethod(get_number_unique)
6399 """__str__(ResidueType self) -> std::string"""
6400 return _IMP_atom.ResidueType___str__(self)
6403 """__repr__(ResidueType self) -> std::string"""
6404 return _IMP_atom.ResidueType___repr__(self)
6406 __swig_destroy__ = _IMP_atom.delete_ResidueType
6407 __del__ =
lambda self :
None;
6408 ResidueType_swigregister = _IMP_atom.ResidueType_swigregister
6409 ResidueType_swigregister(ResidueType)
6411 def ResidueType_add_key(*args):
6412 """ResidueType_add_key(std::string sc) -> unsigned int"""
6413 return _IMP_atom.ResidueType_add_key(*args)
6415 def ResidueType_get_key_exists(*args):
6416 """ResidueType_get_key_exists(std::string sc) -> bool"""
6417 return _IMP_atom.ResidueType_get_key_exists(*args)
6419 def ResidueType_add_alias(*args):
6420 """ResidueType_add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
6421 return _IMP_atom.ResidueType_add_alias(*args)
6423 def ResidueType_show_all(*args):
6424 """ResidueType_show_all(_ostream out)"""
6425 return _IMP_atom.ResidueType_show_all(*args)
6427 def ResidueType_get_all_strings():
6428 """ResidueType_get_all_strings() -> IMP::base::Vector< std::string >"""
6429 return _IMP_atom.ResidueType_get_all_strings()
6431 def ResidueType_get_number_unique():
6432 """ResidueType_get_number_unique() -> unsigned int"""
6433 return _IMP_atom.ResidueType_get_number_unique()
6435 UNKNOWN_ELEMENT = _IMP_atom.UNKNOWN_ELEMENT
6544 NUMBER_OF_ELEMENTS = _IMP_atom.NUMBER_OF_ELEMENTS
6546 def hash_value(*args):
6547 """hash_value(IMP::atom::Element e) -> size_t"""
6548 return _IMP_atom.hash_value(*args)
6549 class ElementTable(object):
6550 """Proxy of C++ IMP::atom::ElementTable class"""
6551 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6552 __repr__ = _swig_repr
6554 """__init__(IMP::atom::ElementTable self) -> ElementTable"""
6555 this = _IMP_atom.new_ElementTable()
6556 try: self.this.append(this)
6557 except: self.this = this
6558 def get_element(self, *args):
6559 """get_element(ElementTable self, std::string const & s) -> IMP::atom::Element"""
6560 return _IMP_atom.ElementTable_get_element(self, *args)
6562 def get_name(self, *args):
6563 """get_name(ElementTable self, IMP::atom::Element e) -> std::string"""
6564 return _IMP_atom.ElementTable_get_name(self, *args)
6567 """get_mass(ElementTable self, IMP::atom::Element e) -> IMP::Float"""
6568 return _IMP_atom.ElementTable_get_mass(self, *args)
6570 __swig_destroy__ = _IMP_atom.delete_ElementTable
6571 __del__ =
lambda self :
None;
6572 ElementTable_swigregister = _IMP_atom.ElementTable_swigregister
6573 ElementTable_swigregister(ElementTable)
6576 def get_element_table():
6577 """get_element_table() -> ElementTable"""
6578 return _IMP_atom.get_element_table()
6579 class Atom(Hierarchy):
6580 """Proxy of C++ IMP::atom::Atom class"""
6581 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6582 def __init__(self, *args):
6584 __init__(IMP::atom::Atom self) -> Atom
6585 __init__(IMP::atom::Atom self, Model m, ::IMP::kernel::ParticleIndex id) -> Atom
6586 __init__(IMP::atom::Atom self, _ParticleAdaptor d) -> Atom
6588 this = _IMP_atom.new_Atom(*args)
6589 try: self.this.append(this)
6590 except: self.this = this
6591 def show(self, *args):
6593 show(Atom self, _ostream out=std::cout)
6596 return _IMP_atom.Atom_show(self, *args)
6598 def setup_particle(*args):
6600 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Atom other) -> Atom
6601 setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
6602 setup_particle(Model m, IMP::kernel::ParticleIndex pi, AtomType atom_type) -> Atom
6603 setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
6605 return _IMP_atom.Atom_setup_particle(*args)
6607 setup_particle = staticmethod(setup_particle)
6608 def get_is_setup(*args):
6610 get_is_setup(_ParticleAdaptor p) -> bool
6611 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
6613 return _IMP_atom.Atom_get_is_setup(*args)
6615 get_is_setup = staticmethod(get_is_setup)
6616 def get_atom_type(self):
6617 """get_atom_type(Atom self) -> AtomType"""
6618 return _IMP_atom.Atom_get_atom_type(self)
6620 def set_atom_type(self, *args):
6621 """set_atom_type(Atom self, AtomType t)"""
6622 return _IMP_atom.Atom_set_atom_type(self, *args)
6624 def get_element(self):
6625 """get_element(Atom self) -> IMP::atom::Element"""
6626 return _IMP_atom.Atom_get_element(self)
6628 def set_element(self, *args):
6629 """set_element(Atom self, IMP::atom::Element e)"""
6630 return _IMP_atom.Atom_set_element(self, *args)
6632 def get_occupancy(self):
6633 """get_occupancy(Atom self) -> double"""
6634 return _IMP_atom.Atom_get_occupancy(self)
6636 def set_occupancy(self, *args):
6637 """set_occupancy(Atom self, double occupancy)"""
6638 return _IMP_atom.Atom_set_occupancy(self, *args)
6640 def get_temperature_factor(self):
6641 """get_temperature_factor(Atom self) -> double"""
6642 return _IMP_atom.Atom_get_temperature_factor(self)
6644 def set_temperature_factor(self, *args):
6645 """set_temperature_factor(Atom self, double tempFactor)"""
6646 return _IMP_atom.Atom_set_temperature_factor(self, *args)
6648 def get_input_index(self):
6649 """get_input_index(Atom self) -> IMP::Int"""
6650 return _IMP_atom.Atom_get_input_index(self)
6652 def set_input_index(self, *args):
6653 """set_input_index(Atom self, IMP::Int t)"""
6654 return _IMP_atom.Atom_set_input_index(self, *args)
6656 def get_atom_type_key():
6657 """get_atom_type_key() -> IntKey"""
6658 return _IMP_atom.Atom_get_atom_type_key()
6660 get_atom_type_key = staticmethod(get_atom_type_key)
6661 def get_element_key():
6662 """get_element_key() -> IntKey"""
6663 return _IMP_atom.Atom_get_element_key()
6665 get_element_key = staticmethod(get_element_key)
6666 def get_input_index_key():
6667 """get_input_index_key() -> IntKey"""
6668 return _IMP_atom.Atom_get_input_index_key()
6670 get_input_index_key = staticmethod(get_input_index_key)
6671 def get_occupancy_key():
6672 """get_occupancy_key() -> FloatKey"""
6673 return _IMP_atom.Atom_get_occupancy_key()
6675 get_occupancy_key = staticmethod(get_occupancy_key)
6676 def get_temperature_factor_key():
6677 """get_temperature_factor_key() -> FloatKey"""
6678 return _IMP_atom.Atom_get_temperature_factor_key()
6680 get_temperature_factor_key = staticmethod(get_temperature_factor_key)
6681 def add_attribute(self, *args):
6683 add_attribute(Atom self, FloatKey k, IMP::Float v, bool opt)
6684 add_attribute(Atom self, FloatKey a0, IMP::Float a1)
6685 add_attribute(Atom self, IntKey a0, IMP::Int a1)
6686 add_attribute(Atom self, StringKey a0, IMP::String a1)
6687 add_attribute(Atom self, ParticleIndexKey a0, Particle a1)
6688 add_attribute(Atom self, ObjectKey a0, Object a1)
6690 return _IMP_atom.Atom_add_attribute(self, *args)
6692 def get_value(self, *args):
6694 get_value(Atom self, FloatKey a0) -> IMP::Float
6695 get_value(Atom self, IntKey a0) -> IMP::Int
6696 get_value(Atom self, StringKey a0) -> IMP::String
6697 get_value(Atom self, ParticleIndexKey a0) -> Particle
6698 get_value(Atom self, ObjectKey a0) -> Object
6700 return _IMP_atom.Atom_get_value(self, *args)
6702 def set_value(self, *args):
6704 set_value(Atom self, FloatKey a0, IMP::Float a1)
6705 set_value(Atom self, IntKey a0, IMP::Int a1)
6706 set_value(Atom self, StringKey a0, IMP::String a1)
6707 set_value(Atom self, ParticleIndexKey a0, Particle a1)
6708 set_value(Atom self, ObjectKey a0, Object a1)
6710 return _IMP_atom.Atom_set_value(self, *args)
6712 def remove_attribute(self, *args):
6714 remove_attribute(Atom self, FloatKey a0)
6715 remove_attribute(Atom self, IntKey a0)
6716 remove_attribute(Atom self, StringKey a0)
6717 remove_attribute(Atom self, ParticleIndexKey a0)
6718 remove_attribute(Atom self, ObjectKey a0)
6720 return _IMP_atom.Atom_remove_attribute(self, *args)
6722 def has_attribute(self, *args):
6724 has_attribute(Atom self, FloatKey a0) -> bool
6725 has_attribute(Atom self, IntKey a0) -> bool
6726 has_attribute(Atom self, StringKey a0) -> bool
6727 has_attribute(Atom self, ParticleIndexKey a0) -> bool
6728 has_attribute(Atom self, ObjectKey a0) -> bool
6730 return _IMP_atom.Atom_has_attribute(self, *args)
6732 def get_derivative(self, *args):
6733 """get_derivative(Atom self, FloatKey a0) -> double"""
6734 return _IMP_atom.Atom_get_derivative(self, *args)
6737 """get_name(Atom self) -> std::string"""
6738 return _IMP_atom.Atom_get_name(self)
6740 def clear_caches(self):
6741 """clear_caches(Atom self)"""
6742 return _IMP_atom.Atom_clear_caches(self)
6744 def set_name(self, *args):
6745 """set_name(Atom self, std::string a0)"""
6746 return _IMP_atom.Atom_set_name(self, *args)
6749 """set_check_level(Atom self, IMP::base::CheckLevel a0)"""
6750 return _IMP_atom.Atom_set_check_level(self, *args)
6752 def add_to_derivative(self, *args):
6753 """add_to_derivative(Atom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6754 return _IMP_atom.Atom_add_to_derivative(self, *args)
6756 def set_is_optimized(self, *args):
6757 """set_is_optimized(Atom self, FloatKey a0, bool a1)"""
6758 return _IMP_atom.Atom_set_is_optimized(self, *args)
6760 def get_is_optimized(self, *args):
6761 """get_is_optimized(Atom self, FloatKey a0) -> bool"""
6762 return _IMP_atom.Atom_get_is_optimized(self, *args)
6765 """get_check_level(Atom self) -> IMP::base::CheckLevel"""
6766 return _IMP_atom.Atom_get_check_level(self)
6768 def __eq__(self, *args):
6770 __eq__(Atom self, Atom o) -> bool
6771 __eq__(Atom self, Particle d) -> bool
6773 return _IMP_atom.Atom___eq__(self, *args)
6775 def __ne__(self, *args):
6777 __ne__(Atom self, Atom o) -> bool
6778 __ne__(Atom self, Particle d) -> bool
6780 return _IMP_atom.Atom___ne__(self, *args)
6782 def __le__(self, *args):
6784 __le__(Atom self, Atom o) -> bool
6785 __le__(Atom self, Particle d) -> bool
6787 return _IMP_atom.Atom___le__(self, *args)
6789 def __lt__(self, *args):
6791 __lt__(Atom self, Atom o) -> bool
6792 __lt__(Atom self, Particle d) -> bool
6794 return _IMP_atom.Atom___lt__(self, *args)
6796 def __ge__(self, *args):
6798 __ge__(Atom self, Atom o) -> bool
6799 __ge__(Atom self, Particle d) -> bool
6801 return _IMP_atom.Atom___ge__(self, *args)
6803 def __gt__(self, *args):
6805 __gt__(Atom self, Atom o) -> bool
6806 __gt__(Atom self, Particle d) -> bool
6808 return _IMP_atom.Atom___gt__(self, *args)
6811 """__hash__(Atom self) -> std::size_t"""
6812 return _IMP_atom.Atom___hash__(self)
6815 """__str__(Atom self) -> std::string"""
6816 return _IMP_atom.Atom___str__(self)
6819 """__repr__(Atom self) -> std::string"""
6820 return _IMP_atom.Atom___repr__(self)
6822 __swig_destroy__ = _IMP_atom.delete_Atom
6823 __del__ =
lambda self :
None;
6824 Atom_swigregister = _IMP_atom.Atom_swigregister
6825 Atom_swigregister(Atom)
6826 cvar = _IMP_atom.cvar
6827 AT_UNKNOWN = cvar.AT_UNKNOWN
6837 AT_HA1 = cvar.AT_HA1
6838 AT_HA2 = cvar.AT_HA2
6839 AT_HA3 = cvar.AT_HA3
6842 AT_HB1 = cvar.AT_HB1
6843 AT_HB2 = cvar.AT_HB2
6844 AT_HB3 = cvar.AT_HB3
6845 AT_OXT = cvar.AT_OXT
6846 AT_CH3 = cvar.AT_CH3
6849 AT_CG1 = cvar.AT_CG1
6850 AT_CG2 = cvar.AT_CG2
6852 AT_HG1 = cvar.AT_HG1
6853 AT_HG2 = cvar.AT_HG2
6854 AT_HG3 = cvar.AT_HG3
6855 AT_HG11 = cvar.AT_HG11
6856 AT_HG21 = cvar.AT_HG21
6857 AT_HG31 = cvar.AT_HG31
6858 AT_HG12 = cvar.AT_HG12
6859 AT_HG13 = cvar.AT_HG13
6860 AT_HG22 = cvar.AT_HG22
6861 AT_HG23 = cvar.AT_HG23
6862 AT_HG32 = cvar.AT_HG32
6864 AT_OG1 = cvar.AT_OG1
6867 AT_CD1 = cvar.AT_CD1
6868 AT_CD2 = cvar.AT_CD2
6870 AT_HD1 = cvar.AT_HD1
6871 AT_HD2 = cvar.AT_HD2
6872 AT_HD3 = cvar.AT_HD3
6873 AT_HD11 = cvar.AT_HD11
6874 AT_HD21 = cvar.AT_HD21
6875 AT_HD31 = cvar.AT_HD31
6876 AT_HD12 = cvar.AT_HD12
6877 AT_HD13 = cvar.AT_HD13
6878 AT_HD22 = cvar.AT_HD22
6879 AT_HD23 = cvar.AT_HD23
6880 AT_HD32 = cvar.AT_HD32
6882 AT_OD1 = cvar.AT_OD1
6883 AT_OD2 = cvar.AT_OD2
6884 AT_ND1 = cvar.AT_ND1
6885 AT_ND2 = cvar.AT_ND2
6887 AT_CE1 = cvar.AT_CE1
6888 AT_CE2 = cvar.AT_CE2
6889 AT_CE3 = cvar.AT_CE3
6891 AT_HE1 = cvar.AT_HE1
6892 AT_HE2 = cvar.AT_HE2
6893 AT_HE3 = cvar.AT_HE3
6894 AT_HE21 = cvar.AT_HE21
6895 AT_HE22 = cvar.AT_HE22
6896 AT_OE1 = cvar.AT_OE1
6897 AT_OE2 = cvar.AT_OE2
6899 AT_NE1 = cvar.AT_NE1
6900 AT_NE2 = cvar.AT_NE2
6902 AT_CZ2 = cvar.AT_CZ2
6903 AT_CZ3 = cvar.AT_CZ3
6906 AT_HZ1 = cvar.AT_HZ1
6907 AT_HZ2 = cvar.AT_HZ2
6908 AT_HZ3 = cvar.AT_HZ3
6909 AT_CH2 = cvar.AT_CH2
6910 AT_NH1 = cvar.AT_NH1
6911 AT_NH2 = cvar.AT_NH2
6914 AT_HH11 = cvar.AT_HH11
6915 AT_HH21 = cvar.AT_HH21
6916 AT_HH2 = cvar.AT_HH2
6917 AT_HH12 = cvar.AT_HH12
6918 AT_HH22 = cvar.AT_HH22
6919 AT_HH13 = cvar.AT_HH13
6920 AT_HH23 = cvar.AT_HH23
6921 AT_HH33 = cvar.AT_HH33
6923 AT_OP1 = cvar.AT_OP1
6924 AT_OP2 = cvar.AT_OP2
6925 AT_OP3 = cvar.AT_OP3
6926 AT_O5p = cvar.AT_O5p
6927 AT_C5p = cvar.AT_C5p
6928 AT_H5p = cvar.AT_H5p
6929 AT_H5pp = cvar.AT_H5pp
6930 AT_C4p = cvar.AT_C4p
6931 AT_H4p = cvar.AT_H4p
6932 AT_O4p = cvar.AT_O4p
6933 AT_C1p = cvar.AT_C1p
6934 AT_H1p = cvar.AT_H1p
6935 AT_C3p = cvar.AT_C3p
6936 AT_H3p = cvar.AT_H3p
6937 AT_O3p = cvar.AT_O3p
6938 AT_C2p = cvar.AT_C2p
6939 AT_H2p = cvar.AT_H2p
6940 AT_H2pp = cvar.AT_H2pp
6941 AT_O2p = cvar.AT_O2p
6942 AT_HO2p = cvar.AT_HO2p
6954 AT_H61 = cvar.AT_H61
6955 AT_H62 = cvar.AT_H62
6959 AT_H21 = cvar.AT_H21
6960 AT_H22 = cvar.AT_H22
6965 AT_H41 = cvar.AT_H41
6966 AT_H42 = cvar.AT_H42
6969 AT_H71 = cvar.AT_H71
6970 AT_H72 = cvar.AT_H72
6971 AT_H73 = cvar.AT_H73
6972 AT_O1A = cvar.AT_O1A
6973 AT_O2A = cvar.AT_O2A
6974 AT_O3A = cvar.AT_O3A
6975 AT_O1B = cvar.AT_O1B
6976 AT_O2B = cvar.AT_O2B
6977 AT_O3B = cvar.AT_O3B
6979 def Atom_setup_particle(*args):
6981 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Atom other) -> Atom
6982 setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
6983 setup_particle(Model m, IMP::kernel::ParticleIndex pi, AtomType atom_type) -> Atom
6984 Atom_setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
6986 return _IMP_atom.Atom_setup_particle(*args)
6988 def Atom_get_is_setup(*args):
6990 get_is_setup(_ParticleAdaptor p) -> bool
6991 Atom_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
6993 return _IMP_atom.Atom_get_is_setup(*args)
6995 def Atom_get_atom_type_key():
6996 """Atom_get_atom_type_key() -> IntKey"""
6997 return _IMP_atom.Atom_get_atom_type_key()
6999 def Atom_get_element_key():
7000 """Atom_get_element_key() -> IntKey"""
7001 return _IMP_atom.Atom_get_element_key()
7003 def Atom_get_input_index_key():
7004 """Atom_get_input_index_key() -> IntKey"""
7005 return _IMP_atom.Atom_get_input_index_key()
7007 def Atom_get_occupancy_key():
7008 """Atom_get_occupancy_key() -> FloatKey"""
7009 return _IMP_atom.Atom_get_occupancy_key()
7011 def Atom_get_temperature_factor_key():
7012 """Atom_get_temperature_factor_key() -> FloatKey"""
7013 return _IMP_atom.Atom_get_temperature_factor_key()
7018 get_residue(Hierarchy mhd, unsigned int index) -> Hierarchy
7019 get_residue(Atom d, bool nothrow=False) -> Residue
7020 get_residue(Atom d) -> Residue
7022 return _IMP_atom.get_residue(*args)
7025 """get_atom(Residue rd, AtomType at) -> Atom"""
7026 return _IMP_atom.get_atom(*args)
7029 """add_atom_type(std::string name, IMP::atom::Element e) -> AtomType"""
7030 return _IMP_atom.add_atom_type(*args)
7032 def get_element_for_atom_type(*args):
7033 """get_element_for_atom_type(AtomType at) -> IMP::atom::Element"""
7034 return _IMP_atom.get_element_for_atom_type(*args)
7037 """get_atom_type_exists(std::string name) -> bool"""
7038 return _IMP_atom.get_atom_type_exists(*args)
7039 class Residue(Hierarchy):
7040 """Proxy of C++ IMP::atom::Residue class"""
7041 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7042 def __init__(self, *args):
7044 __init__(IMP::atom::Residue self) -> Residue
7045 __init__(IMP::atom::Residue self, Model m, ::IMP::kernel::ParticleIndex id) -> Residue
7046 __init__(IMP::atom::Residue self, _ParticleAdaptor d) -> Residue
7048 this = _IMP_atom.new_Residue(*args)
7049 try: self.this.append(this)
7050 except: self.this = this
7051 def show(self, *args):
7053 show(Residue self, _ostream out=std::cout)
7056 return _IMP_atom.Residue_show(self, *args)
7058 def setup_particle(*args):
7060 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
7061 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
7062 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t, int index) -> Residue
7063 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
7064 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t) -> Residue
7065 setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
7066 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Residue other) -> Residue
7067 setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
7069 return _IMP_atom.Residue_setup_particle(*args)
7071 setup_particle = staticmethod(setup_particle)
7072 def get_is_setup(*args):
7074 get_is_setup(_ParticleAdaptor p) -> bool
7075 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7077 return _IMP_atom.Residue_get_is_setup(*args)
7079 get_is_setup = staticmethod(get_is_setup)
7080 def get_residue_type(self):
7081 """get_residue_type(Residue self) -> ResidueType"""
7082 return _IMP_atom.Residue_get_residue_type(self)
7084 def set_residue_type(self, *args):
7085 """set_residue_type(Residue self, ResidueType t)"""
7086 return _IMP_atom.Residue_set_residue_type(self, *args)
7088 def get_is_protein(self):
7089 """get_is_protein(Residue self) -> bool"""
7090 return _IMP_atom.Residue_get_is_protein(self)
7092 def get_is_dna(self):
7093 """get_is_dna(Residue self) -> bool"""
7094 return _IMP_atom.Residue_get_is_dna(self)
7096 def get_is_rna(self):
7097 """get_is_rna(Residue self) -> bool"""
7098 return _IMP_atom.Residue_get_is_rna(self)
7101 """get_index(Residue self) -> IMP::Int"""
7102 return _IMP_atom.Residue_get_index(self)
7104 def set_index(self, *args):
7105 """set_index(Residue self, IMP::Int t)"""
7106 return _IMP_atom.Residue_set_index(self, *args)
7108 def get_insertion_code(self):
7109 """get_insertion_code(Residue self) -> char"""
7110 return _IMP_atom.Residue_get_insertion_code(self)
7112 def set_insertion_code(self, *args):
7113 """set_insertion_code(Residue self, char insertion_code)"""
7114 return _IMP_atom.Residue_set_insertion_code(self, *args)
7116 def get_index_key():
7117 """get_index_key() -> IntKey"""
7118 return _IMP_atom.Residue_get_index_key()
7120 get_index_key = staticmethod(get_index_key)
7121 def get_residue_type_key():
7122 """get_residue_type_key() -> IntKey"""
7123 return _IMP_atom.Residue_get_residue_type_key()
7125 get_residue_type_key = staticmethod(get_residue_type_key)
7126 def get_insertion_code_key():
7127 """get_insertion_code_key() -> IntKey"""
7128 return _IMP_atom.Residue_get_insertion_code_key()
7130 get_insertion_code_key = staticmethod(get_insertion_code_key)
7131 def add_attribute(self, *args):
7133 add_attribute(Residue self, FloatKey k, IMP::Float v, bool opt)
7134 add_attribute(Residue self, FloatKey a0, IMP::Float a1)
7135 add_attribute(Residue self, IntKey a0, IMP::Int a1)
7136 add_attribute(Residue self, StringKey a0, IMP::String a1)
7137 add_attribute(Residue self, ParticleIndexKey a0, Particle a1)
7138 add_attribute(Residue self, ObjectKey a0, Object a1)
7140 return _IMP_atom.Residue_add_attribute(self, *args)
7142 def get_value(self, *args):
7144 get_value(Residue self, FloatKey a0) -> IMP::Float
7145 get_value(Residue self, IntKey a0) -> IMP::Int
7146 get_value(Residue self, StringKey a0) -> IMP::String
7147 get_value(Residue self, ParticleIndexKey a0) -> Particle
7148 get_value(Residue self, ObjectKey a0) -> Object
7150 return _IMP_atom.Residue_get_value(self, *args)
7152 def set_value(self, *args):
7154 set_value(Residue self, FloatKey a0, IMP::Float a1)
7155 set_value(Residue self, IntKey a0, IMP::Int a1)
7156 set_value(Residue self, StringKey a0, IMP::String a1)
7157 set_value(Residue self, ParticleIndexKey a0, Particle a1)
7158 set_value(Residue self, ObjectKey a0, Object a1)
7160 return _IMP_atom.Residue_set_value(self, *args)
7162 def remove_attribute(self, *args):
7164 remove_attribute(Residue self, FloatKey a0)
7165 remove_attribute(Residue self, IntKey a0)
7166 remove_attribute(Residue self, StringKey a0)
7167 remove_attribute(Residue self, ParticleIndexKey a0)
7168 remove_attribute(Residue self, ObjectKey a0)
7170 return _IMP_atom.Residue_remove_attribute(self, *args)
7172 def has_attribute(self, *args):
7174 has_attribute(Residue self, FloatKey a0) -> bool
7175 has_attribute(Residue self, IntKey a0) -> bool
7176 has_attribute(Residue self, StringKey a0) -> bool
7177 has_attribute(Residue self, ParticleIndexKey a0) -> bool
7178 has_attribute(Residue self, ObjectKey a0) -> bool
7180 return _IMP_atom.Residue_has_attribute(self, *args)
7182 def get_derivative(self, *args):
7183 """get_derivative(Residue self, FloatKey a0) -> double"""
7184 return _IMP_atom.Residue_get_derivative(self, *args)
7187 """get_name(Residue self) -> std::string"""
7188 return _IMP_atom.Residue_get_name(self)
7190 def clear_caches(self):
7191 """clear_caches(Residue self)"""
7192 return _IMP_atom.Residue_clear_caches(self)
7194 def set_name(self, *args):
7195 """set_name(Residue self, std::string a0)"""
7196 return _IMP_atom.Residue_set_name(self, *args)
7199 """set_check_level(Residue self, IMP::base::CheckLevel a0)"""
7200 return _IMP_atom.Residue_set_check_level(self, *args)
7202 def add_to_derivative(self, *args):
7203 """add_to_derivative(Residue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7204 return _IMP_atom.Residue_add_to_derivative(self, *args)
7206 def set_is_optimized(self, *args):
7207 """set_is_optimized(Residue self, FloatKey a0, bool a1)"""
7208 return _IMP_atom.Residue_set_is_optimized(self, *args)
7210 def get_is_optimized(self, *args):
7211 """get_is_optimized(Residue self, FloatKey a0) -> bool"""
7212 return _IMP_atom.Residue_get_is_optimized(self, *args)
7215 """get_check_level(Residue self) -> IMP::base::CheckLevel"""
7216 return _IMP_atom.Residue_get_check_level(self)
7218 def __eq__(self, *args):
7220 __eq__(Residue self, Residue o) -> bool
7221 __eq__(Residue self, Particle d) -> bool
7223 return _IMP_atom.Residue___eq__(self, *args)
7225 def __ne__(self, *args):
7227 __ne__(Residue self, Residue o) -> bool
7228 __ne__(Residue self, Particle d) -> bool
7230 return _IMP_atom.Residue___ne__(self, *args)
7232 def __le__(self, *args):
7234 __le__(Residue self, Residue o) -> bool
7235 __le__(Residue self, Particle d) -> bool
7237 return _IMP_atom.Residue___le__(self, *args)
7239 def __lt__(self, *args):
7241 __lt__(Residue self, Residue o) -> bool
7242 __lt__(Residue self, Particle d) -> bool
7244 return _IMP_atom.Residue___lt__(self, *args)
7246 def __ge__(self, *args):
7248 __ge__(Residue self, Residue o) -> bool
7249 __ge__(Residue self, Particle d) -> bool
7251 return _IMP_atom.Residue___ge__(self, *args)
7253 def __gt__(self, *args):
7255 __gt__(Residue self, Residue o) -> bool
7256 __gt__(Residue self, Particle d) -> bool
7258 return _IMP_atom.Residue___gt__(self, *args)
7261 """__hash__(Residue self) -> std::size_t"""
7262 return _IMP_atom.Residue___hash__(self)
7265 """__str__(Residue self) -> std::string"""
7266 return _IMP_atom.Residue___str__(self)
7269 """__repr__(Residue self) -> std::string"""
7270 return _IMP_atom.Residue___repr__(self)
7272 __swig_destroy__ = _IMP_atom.delete_Residue
7273 __del__ =
lambda self :
None;
7274 Residue_swigregister = _IMP_atom.Residue_swigregister
7275 Residue_swigregister(Residue)
7312 def Residue_setup_particle(*args):
7314 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
7315 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
7316 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t, int index) -> Residue
7317 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
7318 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t) -> Residue
7319 setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
7320 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Residue other) -> Residue
7321 Residue_setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
7323 return _IMP_atom.Residue_setup_particle(*args)
7325 def Residue_get_is_setup(*args):
7327 get_is_setup(_ParticleAdaptor p) -> bool
7328 Residue_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7330 return _IMP_atom.Residue_get_is_setup(*args)
7332 def Residue_get_index_key():
7333 """Residue_get_index_key() -> IntKey"""
7334 return _IMP_atom.Residue_get_index_key()
7336 def Residue_get_residue_type_key():
7337 """Residue_get_residue_type_key() -> IntKey"""
7338 return _IMP_atom.Residue_get_residue_type_key()
7340 def Residue_get_insertion_code_key():
7341 """Residue_get_insertion_code_key() -> IntKey"""
7342 return _IMP_atom.Residue_get_insertion_code_key()
7346 """get_next_residue(Residue rd) -> Hierarchy"""
7347 return _IMP_atom.get_next_residue(*args)
7350 """get_previous_residue(Residue rd) -> Hierarchy"""
7351 return _IMP_atom.get_previous_residue(*args)
7354 """get_one_letter_code(ResidueType c) -> char"""
7355 return _IMP_atom.get_one_letter_code(*args)
7356 BALLS = _IMP_atom.BALLS
7357 GAUSSIANS = _IMP_atom.GAUSSIANS
7358 class Representation(Hierarchy):
7359 """Proxy of C++ IMP::atom::Representation class"""
7360 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7361 def setup_particle(*args):
7363 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Representation
7364 setup_particle(_ParticleAdaptor decorator) -> Representation
7365 setup_particle(Model m, IMP::kernel::ParticleIndex pi, double resolution) -> Representation
7366 setup_particle(_ParticleAdaptor decorator, double resolution) -> Representation
7368 return _IMP_atom.Representation_setup_particle(*args)
7370 setup_particle = staticmethod(setup_particle)
7371 def __init__(self, *args):
7373 __init__(IMP::atom::Representation self) -> Representation
7374 __init__(IMP::atom::Representation self, Model m, ::IMP::kernel::ParticleIndex id) -> Representation
7375 __init__(IMP::atom::Representation self, _ParticleAdaptor d) -> Representation
7377 this = _IMP_atom.new_Representation(*args)
7378 try: self.this.append(this)
7379 except: self.this = this
7380 def show(self, *args):
7382 show(Representation self, _ostream out=std::cout)
7383 show(Representation self)
7385 return _IMP_atom.Representation_show(self, *args)
7387 def get_is_setup(*args):
7389 get_is_setup(_ParticleAdaptor p) -> bool
7390 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7392 return _IMP_atom.Representation_get_is_setup(*args)
7394 get_is_setup = staticmethod(get_is_setup)
7395 def get_representation(self, *args):
7397 get_representation(Representation self, double resolution, IMP::atom::RepresentationType type=BALLS) -> Hierarchy
7398 get_representation(Representation self, double resolution) -> Hierarchy
7400 return _IMP_atom.Representation_get_representation(self, *args)
7402 def get_representations(self, *args):
7404 get_representations(Representation self, IMP::atom::RepresentationType type=BALLS) -> IMP::atom::Hierarchies
7405 get_representations(Representation self) -> IMP::atom::Hierarchies
7407 return _IMP_atom.Representation_get_representations(self, *args)
7409 def add_representation(self, *args):
7411 add_representation(Representation self, _ParticleIndexAdaptor rep, IMP::atom::RepresentationType type=BALLS, double resolution=-1)
7412 add_representation(Representation self, _ParticleIndexAdaptor rep, IMP::atom::RepresentationType type=BALLS)
7413 add_representation(Representation self, _ParticleIndexAdaptor rep)
7415 return _IMP_atom.Representation_add_representation(self, *args)
7417 def get_resolutions(self, *args):
7419 get_resolutions(Representation self, IMP::atom::RepresentationType type=BALLS) -> IMP::Floats
7420 get_resolutions(Representation self) -> IMP::Floats
7422 return _IMP_atom.Representation_get_resolutions(self, *args)
7424 def add_attribute(self, *args):
7426 add_attribute(Representation self, FloatKey k, IMP::Float v, bool opt)
7427 add_attribute(Representation self, FloatKey a0, IMP::Float a1)
7428 add_attribute(Representation self, IntKey a0, IMP::Int a1)
7429 add_attribute(Representation self, StringKey a0, IMP::String a1)
7430 add_attribute(Representation self, ParticleIndexKey a0, Particle a1)
7431 add_attribute(Representation self, ObjectKey a0, Object a1)
7433 return _IMP_atom.Representation_add_attribute(self, *args)
7435 def get_value(self, *args):
7437 get_value(Representation self, FloatKey a0) -> IMP::Float
7438 get_value(Representation self, IntKey a0) -> IMP::Int
7439 get_value(Representation self, StringKey a0) -> IMP::String
7440 get_value(Representation self, ParticleIndexKey a0) -> Particle
7441 get_value(Representation self, ObjectKey a0) -> Object
7443 return _IMP_atom.Representation_get_value(self, *args)
7445 def set_value(self, *args):
7447 set_value(Representation self, FloatKey a0, IMP::Float a1)
7448 set_value(Representation self, IntKey a0, IMP::Int a1)
7449 set_value(Representation self, StringKey a0, IMP::String a1)
7450 set_value(Representation self, ParticleIndexKey a0, Particle a1)
7451 set_value(Representation self, ObjectKey a0, Object a1)
7453 return _IMP_atom.Representation_set_value(self, *args)
7455 def remove_attribute(self, *args):
7457 remove_attribute(Representation self, FloatKey a0)
7458 remove_attribute(Representation self, IntKey a0)
7459 remove_attribute(Representation self, StringKey a0)
7460 remove_attribute(Representation self, ParticleIndexKey a0)
7461 remove_attribute(Representation self, ObjectKey a0)
7463 return _IMP_atom.Representation_remove_attribute(self, *args)
7465 def has_attribute(self, *args):
7467 has_attribute(Representation self, FloatKey a0) -> bool
7468 has_attribute(Representation self, IntKey a0) -> bool
7469 has_attribute(Representation self, StringKey a0) -> bool
7470 has_attribute(Representation self, ParticleIndexKey a0) -> bool
7471 has_attribute(Representation self, ObjectKey a0) -> bool
7473 return _IMP_atom.Representation_has_attribute(self, *args)
7475 def get_derivative(self, *args):
7476 """get_derivative(Representation self, FloatKey a0) -> double"""
7477 return _IMP_atom.Representation_get_derivative(self, *args)
7480 """get_name(Representation self) -> std::string"""
7481 return _IMP_atom.Representation_get_name(self)
7483 def clear_caches(self):
7484 """clear_caches(Representation self)"""
7485 return _IMP_atom.Representation_clear_caches(self)
7487 def set_name(self, *args):
7488 """set_name(Representation self, std::string a0)"""
7489 return _IMP_atom.Representation_set_name(self, *args)
7492 """set_check_level(Representation self, IMP::base::CheckLevel a0)"""
7493 return _IMP_atom.Representation_set_check_level(self, *args)
7495 def add_to_derivative(self, *args):
7496 """add_to_derivative(Representation self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7497 return _IMP_atom.Representation_add_to_derivative(self, *args)
7499 def set_is_optimized(self, *args):
7500 """set_is_optimized(Representation self, FloatKey a0, bool a1)"""
7501 return _IMP_atom.Representation_set_is_optimized(self, *args)
7503 def get_is_optimized(self, *args):
7504 """get_is_optimized(Representation self, FloatKey a0) -> bool"""
7505 return _IMP_atom.Representation_get_is_optimized(self, *args)
7508 """get_check_level(Representation self) -> IMP::base::CheckLevel"""
7509 return _IMP_atom.Representation_get_check_level(self)
7511 def __eq__(self, *args):
7513 __eq__(Representation self, Representation o) -> bool
7514 __eq__(Representation self, Particle d) -> bool
7516 return _IMP_atom.Representation___eq__(self, *args)
7518 def __ne__(self, *args):
7520 __ne__(Representation self, Representation o) -> bool
7521 __ne__(Representation self, Particle d) -> bool
7523 return _IMP_atom.Representation___ne__(self, *args)
7525 def __le__(self, *args):
7527 __le__(Representation self, Representation o) -> bool
7528 __le__(Representation self, Particle d) -> bool
7530 return _IMP_atom.Representation___le__(self, *args)
7532 def __lt__(self, *args):
7534 __lt__(Representation self, Representation o) -> bool
7535 __lt__(Representation self, Particle d) -> bool
7537 return _IMP_atom.Representation___lt__(self, *args)
7539 def __ge__(self, *args):
7541 __ge__(Representation self, Representation o) -> bool
7542 __ge__(Representation self, Particle d) -> bool
7544 return _IMP_atom.Representation___ge__(self, *args)
7546 def __gt__(self, *args):
7548 __gt__(Representation self, Representation o) -> bool
7549 __gt__(Representation self, Particle d) -> bool
7551 return _IMP_atom.Representation___gt__(self, *args)
7554 """__hash__(Representation self) -> std::size_t"""
7555 return _IMP_atom.Representation___hash__(self)
7558 """__str__(Representation self) -> std::string"""
7559 return _IMP_atom.Representation___str__(self)
7562 """__repr__(Representation self) -> std::string"""
7563 return _IMP_atom.Representation___repr__(self)
7565 __swig_destroy__ = _IMP_atom.delete_Representation
7566 __del__ =
lambda self :
None;
7567 Representation_swigregister = _IMP_atom.Representation_swigregister
7568 Representation_swigregister(Representation)
7569 ALL_RESOLUTIONS = cvar.ALL_RESOLUTIONS
7571 def Representation_setup_particle(*args):
7573 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Representation
7574 setup_particle(_ParticleAdaptor decorator) -> Representation
7575 setup_particle(Model m, IMP::kernel::ParticleIndex pi, double resolution) -> Representation
7576 Representation_setup_particle(_ParticleAdaptor decorator, double resolution) -> Representation
7578 return _IMP_atom.Representation_setup_particle(*args)
7580 def Representation_get_is_setup(*args):
7582 get_is_setup(_ParticleAdaptor p) -> bool
7583 Representation_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7585 return _IMP_atom.Representation_get_is_setup(*args)
7590 get_resolution(Model m, IMP::kernel::ParticleIndex pi) -> double
7591 get_resolution(Hierarchy h) -> double
7593 return _IMP_atom.get_resolution(*args)
7594 class State(Hierarchy):
7595 """Proxy of C++ IMP::atom::State class"""
7596 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7597 def setup_particle(*args):
7599 setup_particle(Model m, IMP::kernel::ParticleIndex pi, unsigned int index) -> State
7600 setup_particle(_ParticleAdaptor decorator, unsigned int index) -> State
7602 return _IMP_atom.State_setup_particle(*args)
7604 setup_particle = staticmethod(setup_particle)
7605 def __init__(self, *args):
7607 __init__(IMP::atom::State self) -> State
7608 __init__(IMP::atom::State self, Model m, ::IMP::kernel::ParticleIndex id) -> State
7609 __init__(IMP::atom::State self, _ParticleAdaptor d) -> State
7611 this = _IMP_atom.new_State(*args)
7612 try: self.this.append(this)
7613 except: self.this = this
7614 def show(self, *args):
7616 show(State self, _ostream out=std::cout)
7619 return _IMP_atom.State_show(self, *args)
7621 def get_is_setup(*args):
7623 get_is_setup(_ParticleAdaptor p) -> bool
7624 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7626 return _IMP_atom.State_get_is_setup(*args)
7628 get_is_setup = staticmethod(get_is_setup)
7630 """get_state_index(State self) -> unsigned int"""
7631 return _IMP_atom.State_get_state_index(self)
7633 def add_attribute(self, *args):
7635 add_attribute(State self, FloatKey k, IMP::Float v, bool opt)
7636 add_attribute(State self, FloatKey a0, IMP::Float a1)
7637 add_attribute(State self, IntKey a0, IMP::Int a1)
7638 add_attribute(State self, StringKey a0, IMP::String a1)
7639 add_attribute(State self, ParticleIndexKey a0, Particle a1)
7640 add_attribute(State self, ObjectKey a0, Object a1)
7642 return _IMP_atom.State_add_attribute(self, *args)
7644 def get_value(self, *args):
7646 get_value(State self, FloatKey a0) -> IMP::Float
7647 get_value(State self, IntKey a0) -> IMP::Int
7648 get_value(State self, StringKey a0) -> IMP::String
7649 get_value(State self, ParticleIndexKey a0) -> Particle
7650 get_value(State self, ObjectKey a0) -> Object
7652 return _IMP_atom.State_get_value(self, *args)
7654 def set_value(self, *args):
7656 set_value(State self, FloatKey a0, IMP::Float a1)
7657 set_value(State self, IntKey a0, IMP::Int a1)
7658 set_value(State self, StringKey a0, IMP::String a1)
7659 set_value(State self, ParticleIndexKey a0, Particle a1)
7660 set_value(State self, ObjectKey a0, Object a1)
7662 return _IMP_atom.State_set_value(self, *args)
7664 def remove_attribute(self, *args):
7666 remove_attribute(State self, FloatKey a0)
7667 remove_attribute(State self, IntKey a0)
7668 remove_attribute(State self, StringKey a0)
7669 remove_attribute(State self, ParticleIndexKey a0)
7670 remove_attribute(State self, ObjectKey a0)
7672 return _IMP_atom.State_remove_attribute(self, *args)
7674 def has_attribute(self, *args):
7676 has_attribute(State self, FloatKey a0) -> bool
7677 has_attribute(State self, IntKey a0) -> bool
7678 has_attribute(State self, StringKey a0) -> bool
7679 has_attribute(State self, ParticleIndexKey a0) -> bool
7680 has_attribute(State self, ObjectKey a0) -> bool
7682 return _IMP_atom.State_has_attribute(self, *args)
7684 def get_derivative(self, *args):
7685 """get_derivative(State self, FloatKey a0) -> double"""
7686 return _IMP_atom.State_get_derivative(self, *args)
7689 """get_name(State self) -> std::string"""
7690 return _IMP_atom.State_get_name(self)
7692 def clear_caches(self):
7693 """clear_caches(State self)"""
7694 return _IMP_atom.State_clear_caches(self)
7696 def set_name(self, *args):
7697 """set_name(State self, std::string a0)"""
7698 return _IMP_atom.State_set_name(self, *args)
7701 """set_check_level(State self, IMP::base::CheckLevel a0)"""
7702 return _IMP_atom.State_set_check_level(self, *args)
7704 def add_to_derivative(self, *args):
7705 """add_to_derivative(State self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7706 return _IMP_atom.State_add_to_derivative(self, *args)
7708 def set_is_optimized(self, *args):
7709 """set_is_optimized(State self, FloatKey a0, bool a1)"""
7710 return _IMP_atom.State_set_is_optimized(self, *args)
7712 def get_is_optimized(self, *args):
7713 """get_is_optimized(State self, FloatKey a0) -> bool"""
7714 return _IMP_atom.State_get_is_optimized(self, *args)
7717 """get_check_level(State self) -> IMP::base::CheckLevel"""
7718 return _IMP_atom.State_get_check_level(self)
7720 def __eq__(self, *args):
7722 __eq__(State self, State o) -> bool
7723 __eq__(State self, Particle d) -> bool
7725 return _IMP_atom.State___eq__(self, *args)
7727 def __ne__(self, *args):
7729 __ne__(State self, State o) -> bool
7730 __ne__(State self, Particle d) -> bool
7732 return _IMP_atom.State___ne__(self, *args)
7734 def __le__(self, *args):
7736 __le__(State self, State o) -> bool
7737 __le__(State self, Particle d) -> bool
7739 return _IMP_atom.State___le__(self, *args)
7741 def __lt__(self, *args):
7743 __lt__(State self, State o) -> bool
7744 __lt__(State self, Particle d) -> bool
7746 return _IMP_atom.State___lt__(self, *args)
7748 def __ge__(self, *args):
7750 __ge__(State self, State o) -> bool
7751 __ge__(State self, Particle d) -> bool
7753 return _IMP_atom.State___ge__(self, *args)
7755 def __gt__(self, *args):
7757 __gt__(State self, State o) -> bool
7758 __gt__(State self, Particle d) -> bool
7760 return _IMP_atom.State___gt__(self, *args)
7763 """__hash__(State self) -> std::size_t"""
7764 return _IMP_atom.State___hash__(self)
7767 """__str__(State self) -> std::string"""
7768 return _IMP_atom.State___str__(self)
7771 """__repr__(State self) -> std::string"""
7772 return _IMP_atom.State___repr__(self)
7774 __swig_destroy__ = _IMP_atom.delete_State
7775 __del__ =
lambda self :
None;
7776 State_swigregister = _IMP_atom.State_swigregister
7777 State_swigregister(State)
7779 def State_setup_particle(*args):
7781 setup_particle(Model m, IMP::kernel::ParticleIndex pi, unsigned int index) -> State
7782 State_setup_particle(_ParticleAdaptor decorator, unsigned int index) -> State
7784 return _IMP_atom.State_setup_particle(*args)
7786 def State_get_is_setup(*args):
7788 get_is_setup(_ParticleAdaptor p) -> bool
7789 State_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7791 return _IMP_atom.State_get_is_setup(*args)
7795 """get_state_index(Hierarchy h) -> int"""
7796 return _IMP_atom.get_state_index(*args)
7799 """get_phi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
7800 return _IMP_atom.get_phi_dihedral_atoms(*args)
7803 """get_psi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
7804 return _IMP_atom.get_psi_dihedral_atoms(*args)
7805 class Molecule(Hierarchy):
7806 """Proxy of C++ IMP::atom::Molecule class"""
7807 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7808 def __init__(self, *args):
7810 __init__(IMP::atom::Molecule self) -> Molecule
7811 __init__(IMP::atom::Molecule self, Model m, ::IMP::kernel::ParticleIndex id) -> Molecule
7812 __init__(IMP::atom::Molecule self, _ParticleAdaptor d) -> Molecule
7814 this = _IMP_atom.new_Molecule(*args)
7815 try: self.this.append(this)
7816 except: self.this = this
7817 def show(self, *args):
7819 show(Molecule self, _ostream out=std::cout)
7822 return _IMP_atom.Molecule_show(self, *args)
7824 def setup_particle(*args):
7826 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Molecule
7827 setup_particle(_ParticleAdaptor decorator) -> Molecule
7828 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Molecule other) -> Molecule
7829 setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
7831 return _IMP_atom.Molecule_setup_particle(*args)
7833 setup_particle = staticmethod(setup_particle)
7834 def get_is_setup(*args):
7836 get_is_setup(_ParticleAdaptor p) -> bool
7837 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7839 return _IMP_atom.Molecule_get_is_setup(*args)
7841 get_is_setup = staticmethod(get_is_setup)
7842 def add_attribute(self, *args):
7844 add_attribute(Molecule self, FloatKey k, IMP::Float v, bool opt)
7845 add_attribute(Molecule self, FloatKey a0, IMP::Float a1)
7846 add_attribute(Molecule self, IntKey a0, IMP::Int a1)
7847 add_attribute(Molecule self, StringKey a0, IMP::String a1)
7848 add_attribute(Molecule self, ParticleIndexKey a0, Particle a1)
7849 add_attribute(Molecule self, ObjectKey a0, Object a1)
7851 return _IMP_atom.Molecule_add_attribute(self, *args)
7853 def get_value(self, *args):
7855 get_value(Molecule self, FloatKey a0) -> IMP::Float
7856 get_value(Molecule self, IntKey a0) -> IMP::Int
7857 get_value(Molecule self, StringKey a0) -> IMP::String
7858 get_value(Molecule self, ParticleIndexKey a0) -> Particle
7859 get_value(Molecule self, ObjectKey a0) -> Object
7861 return _IMP_atom.Molecule_get_value(self, *args)
7863 def set_value(self, *args):
7865 set_value(Molecule self, FloatKey a0, IMP::Float a1)
7866 set_value(Molecule self, IntKey a0, IMP::Int a1)
7867 set_value(Molecule self, StringKey a0, IMP::String a1)
7868 set_value(Molecule self, ParticleIndexKey a0, Particle a1)
7869 set_value(Molecule self, ObjectKey a0, Object a1)
7871 return _IMP_atom.Molecule_set_value(self, *args)
7873 def remove_attribute(self, *args):
7875 remove_attribute(Molecule self, FloatKey a0)
7876 remove_attribute(Molecule self, IntKey a0)
7877 remove_attribute(Molecule self, StringKey a0)
7878 remove_attribute(Molecule self, ParticleIndexKey a0)
7879 remove_attribute(Molecule self, ObjectKey a0)
7881 return _IMP_atom.Molecule_remove_attribute(self, *args)
7883 def has_attribute(self, *args):
7885 has_attribute(Molecule self, FloatKey a0) -> bool
7886 has_attribute(Molecule self, IntKey a0) -> bool
7887 has_attribute(Molecule self, StringKey a0) -> bool
7888 has_attribute(Molecule self, ParticleIndexKey a0) -> bool
7889 has_attribute(Molecule self, ObjectKey a0) -> bool
7891 return _IMP_atom.Molecule_has_attribute(self, *args)
7893 def get_derivative(self, *args):
7894 """get_derivative(Molecule self, FloatKey a0) -> double"""
7895 return _IMP_atom.Molecule_get_derivative(self, *args)
7898 """get_name(Molecule self) -> std::string"""
7899 return _IMP_atom.Molecule_get_name(self)
7901 def clear_caches(self):
7902 """clear_caches(Molecule self)"""
7903 return _IMP_atom.Molecule_clear_caches(self)
7905 def set_name(self, *args):
7906 """set_name(Molecule self, std::string a0)"""
7907 return _IMP_atom.Molecule_set_name(self, *args)
7910 """set_check_level(Molecule self, IMP::base::CheckLevel a0)"""
7911 return _IMP_atom.Molecule_set_check_level(self, *args)
7913 def add_to_derivative(self, *args):
7914 """add_to_derivative(Molecule self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7915 return _IMP_atom.Molecule_add_to_derivative(self, *args)
7917 def set_is_optimized(self, *args):
7918 """set_is_optimized(Molecule self, FloatKey a0, bool a1)"""
7919 return _IMP_atom.Molecule_set_is_optimized(self, *args)
7921 def get_is_optimized(self, *args):
7922 """get_is_optimized(Molecule self, FloatKey a0) -> bool"""
7923 return _IMP_atom.Molecule_get_is_optimized(self, *args)
7926 """get_check_level(Molecule self) -> IMP::base::CheckLevel"""
7927 return _IMP_atom.Molecule_get_check_level(self)
7929 def __eq__(self, *args):
7931 __eq__(Molecule self, Molecule o) -> bool
7932 __eq__(Molecule self, Particle d) -> bool
7934 return _IMP_atom.Molecule___eq__(self, *args)
7936 def __ne__(self, *args):
7938 __ne__(Molecule self, Molecule o) -> bool
7939 __ne__(Molecule self, Particle d) -> bool
7941 return _IMP_atom.Molecule___ne__(self, *args)
7943 def __le__(self, *args):
7945 __le__(Molecule self, Molecule o) -> bool
7946 __le__(Molecule self, Particle d) -> bool
7948 return _IMP_atom.Molecule___le__(self, *args)
7950 def __lt__(self, *args):
7952 __lt__(Molecule self, Molecule o) -> bool
7953 __lt__(Molecule self, Particle d) -> bool
7955 return _IMP_atom.Molecule___lt__(self, *args)
7957 def __ge__(self, *args):
7959 __ge__(Molecule self, Molecule o) -> bool
7960 __ge__(Molecule self, Particle d) -> bool
7962 return _IMP_atom.Molecule___ge__(self, *args)
7964 def __gt__(self, *args):
7966 __gt__(Molecule self, Molecule o) -> bool
7967 __gt__(Molecule self, Particle d) -> bool
7969 return _IMP_atom.Molecule___gt__(self, *args)
7972 """__hash__(Molecule self) -> std::size_t"""
7973 return _IMP_atom.Molecule___hash__(self)
7976 """__str__(Molecule self) -> std::string"""
7977 return _IMP_atom.Molecule___str__(self)
7980 """__repr__(Molecule self) -> std::string"""
7981 return _IMP_atom.Molecule___repr__(self)
7983 __swig_destroy__ = _IMP_atom.delete_Molecule
7984 __del__ =
lambda self :
None;
7985 Molecule_swigregister = _IMP_atom.Molecule_swigregister
7986 Molecule_swigregister(Molecule)
7988 def Molecule_setup_particle(*args):
7990 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Molecule
7991 setup_particle(_ParticleAdaptor decorator) -> Molecule
7992 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Molecule other) -> Molecule
7993 Molecule_setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
7995 return _IMP_atom.Molecule_setup_particle(*args)
7997 def Molecule_get_is_setup(*args):
7999 get_is_setup(_ParticleAdaptor p) -> bool
8000 Molecule_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
8002 return _IMP_atom.Molecule_get_is_setup(*args)
8006 """get_molecule_name(Hierarchy h) -> std::string"""
8007 return _IMP_atom.get_molecule_name(*args)
8008 class Copy(Molecule):
8009 """Proxy of C++ IMP::atom::Copy class"""
8010 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8011 def get_copy_index_key():
8012 """get_copy_index_key() -> IntKey"""
8013 return _IMP_atom.Copy_get_copy_index_key()
8015 get_copy_index_key = staticmethod(get_copy_index_key)
8016 def __init__(self, *args):
8018 __init__(IMP::atom::Copy self) -> Copy
8019 __init__(IMP::atom::Copy self, Model m, ::IMP::kernel::ParticleIndex id) -> Copy
8020 __init__(IMP::atom::Copy self, _ParticleAdaptor d) -> Copy
8022 this = _IMP_atom.new_Copy(*args)
8023 try: self.this.append(this)
8024 except: self.this = this
8025 def show(self, *args):
8027 show(Copy self, _ostream out=std::cout)
8030 return _IMP_atom.Copy_show(self, *args)
8032 def setup_particle(*args):
8034 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Int number) -> Copy
8035 setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
8037 return _IMP_atom.Copy_setup_particle(*args)
8039 setup_particle = staticmethod(setup_particle)
8040 def get_is_setup(*args):
8042 get_is_setup(_ParticleAdaptor p) -> bool
8043 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
8045 return _IMP_atom.Copy_get_is_setup(*args)
8047 get_is_setup = staticmethod(get_is_setup)
8049 """get_copy_index(Copy self) -> int"""
8050 return _IMP_atom.Copy_get_copy_index(self)
8052 def add_attribute(self, *args):
8054 add_attribute(Copy self, FloatKey k, IMP::Float v, bool opt)
8055 add_attribute(Copy self, FloatKey a0, IMP::Float a1)
8056 add_attribute(Copy self, IntKey a0, IMP::Int a1)
8057 add_attribute(Copy self, StringKey a0, IMP::String a1)
8058 add_attribute(Copy self, ParticleIndexKey a0, Particle a1)
8059 add_attribute(Copy self, ObjectKey a0, Object a1)
8061 return _IMP_atom.Copy_add_attribute(self, *args)
8063 def get_value(self, *args):
8065 get_value(Copy self, FloatKey a0) -> IMP::Float
8066 get_value(Copy self, IntKey a0) -> IMP::Int
8067 get_value(Copy self, StringKey a0) -> IMP::String
8068 get_value(Copy self, ParticleIndexKey a0) -> Particle
8069 get_value(Copy self, ObjectKey a0) -> Object
8071 return _IMP_atom.Copy_get_value(self, *args)
8073 def set_value(self, *args):
8075 set_value(Copy self, FloatKey a0, IMP::Float a1)
8076 set_value(Copy self, IntKey a0, IMP::Int a1)
8077 set_value(Copy self, StringKey a0, IMP::String a1)
8078 set_value(Copy self, ParticleIndexKey a0, Particle a1)
8079 set_value(Copy self, ObjectKey a0, Object a1)
8081 return _IMP_atom.Copy_set_value(self, *args)
8083 def remove_attribute(self, *args):
8085 remove_attribute(Copy self, FloatKey a0)
8086 remove_attribute(Copy self, IntKey a0)
8087 remove_attribute(Copy self, StringKey a0)
8088 remove_attribute(Copy self, ParticleIndexKey a0)
8089 remove_attribute(Copy self, ObjectKey a0)
8091 return _IMP_atom.Copy_remove_attribute(self, *args)
8093 def has_attribute(self, *args):
8095 has_attribute(Copy self, FloatKey a0) -> bool
8096 has_attribute(Copy self, IntKey a0) -> bool
8097 has_attribute(Copy self, StringKey a0) -> bool
8098 has_attribute(Copy self, ParticleIndexKey a0) -> bool
8099 has_attribute(Copy self, ObjectKey a0) -> bool
8101 return _IMP_atom.Copy_has_attribute(self, *args)
8103 def get_derivative(self, *args):
8104 """get_derivative(Copy self, FloatKey a0) -> double"""
8105 return _IMP_atom.Copy_get_derivative(self, *args)
8108 """get_name(Copy self) -> std::string"""
8109 return _IMP_atom.Copy_get_name(self)
8111 def clear_caches(self):
8112 """clear_caches(Copy self)"""
8113 return _IMP_atom.Copy_clear_caches(self)
8115 def set_name(self, *args):
8116 """set_name(Copy self, std::string a0)"""
8117 return _IMP_atom.Copy_set_name(self, *args)
8120 """set_check_level(Copy self, IMP::base::CheckLevel a0)"""
8121 return _IMP_atom.Copy_set_check_level(self, *args)
8123 def add_to_derivative(self, *args):
8124 """add_to_derivative(Copy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
8125 return _IMP_atom.Copy_add_to_derivative(self, *args)
8127 def set_is_optimized(self, *args):
8128 """set_is_optimized(Copy self, FloatKey a0, bool a1)"""
8129 return _IMP_atom.Copy_set_is_optimized(self, *args)
8131 def get_is_optimized(self, *args):
8132 """get_is_optimized(Copy self, FloatKey a0) -> bool"""
8133 return _IMP_atom.Copy_get_is_optimized(self, *args)
8136 """get_check_level(Copy self) -> IMP::base::CheckLevel"""
8137 return _IMP_atom.Copy_get_check_level(self)
8139 def __eq__(self, *args):
8141 __eq__(Copy self, Copy o) -> bool
8142 __eq__(Copy self, Particle d) -> bool
8144 return _IMP_atom.Copy___eq__(self, *args)
8146 def __ne__(self, *args):
8148 __ne__(Copy self, Copy o) -> bool
8149 __ne__(Copy self, Particle d) -> bool
8151 return _IMP_atom.Copy___ne__(self, *args)
8153 def __le__(self, *args):
8155 __le__(Copy self, Copy o) -> bool
8156 __le__(Copy self, Particle d) -> bool
8158 return _IMP_atom.Copy___le__(self, *args)
8160 def __lt__(self, *args):
8162 __lt__(Copy self, Copy o) -> bool
8163 __lt__(Copy self, Particle d) -> bool
8165 return _IMP_atom.Copy___lt__(self, *args)
8167 def __ge__(self, *args):
8169 __ge__(Copy self, Copy o) -> bool
8170 __ge__(Copy self, Particle d) -> bool
8172 return _IMP_atom.Copy___ge__(self, *args)
8174 def __gt__(self, *args):
8176 __gt__(Copy self, Copy o) -> bool
8177 __gt__(Copy self, Particle d) -> bool
8179 return _IMP_atom.Copy___gt__(self, *args)
8182 """__hash__(Copy self) -> std::size_t"""
8183 return _IMP_atom.Copy___hash__(self)
8186 """__str__(Copy self) -> std::string"""
8187 return _IMP_atom.Copy___str__(self)
8190 """__repr__(Copy self) -> std::string"""
8191 return _IMP_atom.Copy___repr__(self)
8193 __swig_destroy__ = _IMP_atom.delete_Copy
8194 __del__ =
lambda self :
None;
8195 Copy_swigregister = _IMP_atom.Copy_swigregister
8196 Copy_swigregister(Copy)
8198 def Copy_get_copy_index_key():
8199 """Copy_get_copy_index_key() -> IntKey"""
8200 return _IMP_atom.Copy_get_copy_index_key()
8202 def Copy_setup_particle(*args):
8204 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Int number) -> Copy
8205 Copy_setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
8207 return _IMP_atom.Copy_setup_particle(*args)
8209 def Copy_get_is_setup(*args):
8211 get_is_setup(_ParticleAdaptor p) -> bool
8212 Copy_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
8214 return _IMP_atom.Copy_get_is_setup(*args)
8217 def __lshift__(*args):
8219 __lshift__(_ostream out, Bonded n) -> _ostream
8220 __lshift__(_ostream out, Bond n) -> _ostream
8221 __lshift__(_ostream out, Hierarchy n) -> _ostream
8222 __lshift__(_ostream out, Angle n) -> _ostream
8223 __lshift__(_ostream out, Dihedral n) -> _ostream
8224 __lshift__(_ostream out, CenterOfMass n) -> _ostream
8225 __lshift__(_ostream out, Diffusion n) -> _ostream
8226 __lshift__(_ostream out, RigidBodyDiffusion n) -> _ostream
8227 __lshift__(_ostream out, Chain n) -> _ostream
8228 __lshift__(_ostream out, Charged n) -> _ostream
8229 __lshift__(_ostream out, Domain n) -> _ostream
8230 __lshift__(_ostream out, LennardJones n) -> _ostream
8231 __lshift__(_ostream out, Fragment n) -> _ostream
8232 __lshift__(_ostream out, SecondaryStructureResidue n) -> _ostream
8233 __lshift__(_ostream out, Atom n) -> _ostream
8234 __lshift__(_ostream out, Residue n) -> _ostream
8235 __lshift__(_ostream out, Representation n) -> _ostream
8236 __lshift__(_ostream out, State n) -> _ostream
8237 __lshift__(_ostream out, Molecule n) -> _ostream
8238 __lshift__(_ostream out, Copy n) -> _ostream
8240 return _IMP_atom.__lshift__(*args)
8243 """get_copy_index(Hierarchy h) -> int"""
8244 return _IMP_atom.get_copy_index(*args)
8245 class Selection(IMP.kernel._ParticleIndexesAdaptor):
8246 """Proxy of C++ IMP::atom::Selection class"""
8247 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8248 NONE = _IMP_atom.Selection_NONE
8249 C = _IMP_atom.Selection_C
8250 N = _IMP_atom.Selection_N
8251 def __init__(self, *args):
8253 __init__(IMP::atom::Selection self) -> Selection
8254 __init__(IMP::atom::Selection self, Hierarchy h) -> Selection
8255 __init__(IMP::atom::Selection self, Particle h) -> Selection
8256 __init__(IMP::atom::Selection self, Model m, IMP::kernel::ParticleIndexes const & pis) -> Selection
8257 __init__(IMP::atom::Selection self, IMP::kernel::ParticlesTemp const & h) -> Selection
8259 this = _IMP_atom.new_Selection(*args)
8260 try: self.this.append(this)
8261 except: self.this = this
8263 """create_clone(Selection self) -> Selection"""
8264 return _IMP_atom.Selection_create_clone(self)
8266 def get_hierarchies(self):
8267 """get_hierarchies(Selection self) -> IMP::atom::Hierarchies"""
8268 return _IMP_atom.Selection_get_hierarchies(self)
8270 def set_molecules(self, *args):
8271 """set_molecules(Selection self, IMP::Strings mols)"""
8272 return _IMP_atom.Selection_set_molecules(self, *args)
8274 def set_resolution(self, *args):
8275 """set_resolution(Selection self, double r)"""
8276 return _IMP_atom.Selection_set_resolution(self, *args)
8278 def set_state_index(self, *args):
8279 """set_state_index(Selection self, int state)"""
8280 return _IMP_atom.Selection_set_state_index(self, *args)
8282 def set_state_indexes(self, *args):
8283 """set_state_indexes(Selection self, IMP::Ints states)"""
8284 return _IMP_atom.Selection_set_state_indexes(self, *args)
8286 def set_terminus(self, *args):
8287 """set_terminus(Selection self, IMP::atom::Selection::Terminus t)"""
8288 return _IMP_atom.Selection_set_terminus(self, *args)
8290 def set_chain_ids(self, *args):
8291 """set_chain_ids(Selection self, IMP::Strings chains)"""
8292 return _IMP_atom.Selection_set_chain_ids(self, *args)
8294 def set_chains(self, *args):
8295 """set_chains(Selection self, IMP::Strings chains)"""
8296 return _IMP_atom.Selection_set_chains(self, *args)
8298 def set_residue_indexes(self, *args):
8299 """set_residue_indexes(Selection self, IMP::Ints indexes)"""
8300 return _IMP_atom.Selection_set_residue_indexes(self, *args)
8302 def set_atom_types(self, *args):
8303 """set_atom_types(Selection self, IMP::atom::AtomTypes types)"""
8304 return _IMP_atom.Selection_set_atom_types(self, *args)
8306 def set_residue_types(self, *args):
8307 """set_residue_types(Selection self, IMP::atom::ResidueTypes types)"""
8308 return _IMP_atom.Selection_set_residue_types(self, *args)
8310 def set_domains(self, *args):
8311 """set_domains(Selection self, IMP::Strings names)"""
8312 return _IMP_atom.Selection_set_domains(self, *args)
8314 def set_molecule(self, *args):
8315 """set_molecule(Selection self, std::string mol)"""
8316 return _IMP_atom.Selection_set_molecule(self, *args)
8318 def set_chain_id(self, *args):
8319 """set_chain_id(Selection self, std::string c)"""
8320 return _IMP_atom.Selection_set_chain_id(self, *args)
8322 def set_chain(self, *args):
8323 """set_chain(Selection self, std::string c)"""
8324 return _IMP_atom.Selection_set_chain(self, *args)
8326 def set_residue_index(self, *args):
8327 """set_residue_index(Selection self, int i)"""
8328 return _IMP_atom.Selection_set_residue_index(self, *args)
8330 def set_atom_type(self, *args):
8331 """set_atom_type(Selection self, AtomType types)"""
8332 return _IMP_atom.Selection_set_atom_type(self, *args)
8334 def set_residue_type(self, *args):
8335 """set_residue_type(Selection self, ResidueType type)"""
8336 return _IMP_atom.Selection_set_residue_type(self, *args)
8338 def set_domain(self, *args):
8339 """set_domain(Selection self, std::string name)"""
8340 return _IMP_atom.Selection_set_domain(self, *args)
8342 def set_copy_index(self, *args):
8343 """set_copy_index(Selection self, unsigned int copy)"""
8344 return _IMP_atom.Selection_set_copy_index(self, *args)
8346 def set_copy_indexes(self, *args):
8347 """set_copy_indexes(Selection self, IMP::Ints copies)"""
8348 return _IMP_atom.Selection_set_copy_indexes(self, *args)
8350 def set_particle_type(self, *args):
8351 """set_particle_type(Selection self, ParticleType t)"""
8352 return _IMP_atom.Selection_set_particle_type(self, *args)
8354 def set_particle_types(self, *args):
8355 """set_particle_types(Selection self, IMP::core::ParticleTypes t)"""
8356 return _IMP_atom.Selection_set_particle_types(self, *args)
8358 def set_hierarchy_types(self, *args):
8359 """set_hierarchy_types(Selection self, IMP::Ints types)"""
8360 return _IMP_atom.Selection_set_hierarchy_types(self, *args)
8362 def set_intersection(self, *args):
8363 """set_intersection(Selection self, Selection s)"""
8364 return _IMP_atom.Selection_set_intersection(self, *args)
8366 def set_union(self, *args):
8367 """set_union(Selection self, Selection s)"""
8368 return _IMP_atom.Selection_set_union(self, *args)
8370 def set_symmetric_difference(self, *args):
8371 """set_symmetric_difference(Selection self, Selection s)"""
8372 return _IMP_atom.Selection_set_symmetric_difference(self, *args)
8374 def set_difference(self, *args):
8375 """set_difference(Selection self, Selection s)"""
8376 return _IMP_atom.Selection_set_difference(self, *args)
8378 def get_selected_particles(self):
8379 """get_selected_particles(Selection self) -> IMP::kernel::ParticlesTemp"""
8380 return _IMP_atom.Selection_get_selected_particles(self)
8382 def get_selected_particle_indexes(self):
8383 """get_selected_particle_indexes(Selection self) -> IMP::kernel::ParticleIndexes"""
8384 return _IMP_atom.Selection_get_selected_particle_indexes(self)
8386 def show(self, *args):
8388 show(Selection self, _ostream out=std::cout)
8389 show(Selection self)
8391 return _IMP_atom.Selection_show(self, *args)
8394 """__str__(Selection self) -> std::string"""
8395 return _IMP_atom.Selection___str__(self)
8398 """__repr__(Selection self) -> std::string"""
8399 return _IMP_atom.Selection___repr__(self)
8401 def __init__(self, hierarchy=None,
8402 hierarchies=
None, **params):
8403 if hierarchy
and hierarchies:
8404 raise RuntimeError(
"You can't pass both hierarchy and hierarchies to Selection")
8406 this = _IMP_atom.new_Selection(hierarchy)
8407 try: self.this.append(this)
8408 except: self.this = this
8410 this = _IMP_atom.new_Selection(hierarchies)
8411 try: self.this.append(this)
8412 except: self.this = this
8413 for k
in params.keys():
8414 eval(
"self.set_%s(params[k])"%k)
8417 news = self.create_clone()
8418 news.union_update(s)
8420 def intersection(self, s):
8421 news = self.create_clone()
8422 news.intersection_update(s)
8424 def symmetric_difference(self, s):
8425 news = self.create_clone()
8426 news.symmetric_difference_update(s)
8428 def difference(self, s):
8429 news = self.create_clone()
8430 news.difference_update(s)
8432 def union_update(self, s):
8435 def intersection_update(self, s):
8436 self.set_intersection(s)
8438 def symmetric_difference_update(self, s):
8439 self.set_symmetric_difference(s)
8441 def difference_update(self, s):
8442 self.set_difference(s)
8445 __and__ = intersection
8446 __xor__ = symmetric_difference
8447 __sub__ = difference
8448 __ior__ = union_update
8449 __iand__ = intersection_update
8450 __ixor__ = symmetric_difference_update
8451 __isub__ = difference_update
8453 __swig_destroy__ = _IMP_atom.delete_Selection
8454 __del__ =
lambda self :
None;
8455 Selection_swigregister = _IMP_atom.Selection_swigregister
8456 Selection_swigregister(Selection)
8461 create_distance_restraint(Selection n0, Selection n1, double x0, double k, std::string name="Distance%1%") -> Restraint
8462 create_distance_restraint(Selection n0, Selection n1, double x0, double k) -> Restraint
8464 return _IMP_atom.create_distance_restraint(*args)
8468 create_connectivity_restraint(IMP::atom::Selections const & s, double k, std::string name="Connectivity%1%") -> Restraint
8469 create_connectivity_restraint(IMP::atom::Selections const & s, double k) -> Restraint
8470 create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k, std::string name="Connectivity%1%") -> Restraint
8471 create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k) -> Restraint
8473 return _IMP_atom.create_connectivity_restraint(*args)
8477 create_internal_connectivity_restraint(Selection s, double k, std::string name="Connectivity%1%") -> Restraint
8478 create_internal_connectivity_restraint(Selection s, double k) -> Restraint
8479 create_internal_connectivity_restraint(Selection s, double x0, double k, std::string name="Connectivity%1%") -> Restraint
8480 create_internal_connectivity_restraint(Selection s, double x0, double k) -> Restraint
8482 return _IMP_atom.create_internal_connectivity_restraint(*args)
8486 create_cover(Selection s, std::string name=std::string()) -> XYZR
8487 create_cover(Selection s) -> XYZR
8489 return _IMP_atom.create_cover(*args)
8493 get_mass(ResidueType c) -> double
8494 get_mass(Selection s) -> double
8496 return _IMP_atom.get_mass(*args)
8499 """get_volume(Selection s) -> double"""
8500 return _IMP_atom.get_volume(*args)
8503 """get_surface_area(Selection s) -> double"""
8504 return _IMP_atom.get_surface_area(*args)
8508 get_leaves(Hierarchy h) -> IMP::atom::Hierarchies
8509 get_leaves(IMP::atom::Hierarchies const & h) -> IMP::atom::Hierarchies
8510 get_leaves(Selection h) -> IMP::atom::Hierarchies
8512 return _IMP_atom.get_leaves(*args)
8514 """Proxy of C++ IMP::atom::SelectionGeometry class"""
8515 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8516 def __init__(self, *args):
8518 __init__(IMP::atom::SelectionGeometry self, Selection d, std::string name="Selection") -> SelectionGeometry
8519 __init__(IMP::atom::SelectionGeometry self, Selection d) -> SelectionGeometry
8521 this = _IMP_atom.new_SelectionGeometry(*args)
8522 try: self.this.append(this)
8523 except: self.this = this
8524 def get_version_info(self):
8525 """get_version_info(SelectionGeometry self) -> VersionInfo"""
8526 return _IMP_atom.SelectionGeometry_get_version_info(self)
8529 """__str__(SelectionGeometry self) -> std::string"""
8530 return _IMP_atom.SelectionGeometry___str__(self)
8533 """__repr__(SelectionGeometry self) -> std::string"""
8534 return _IMP_atom.SelectionGeometry___repr__(self)
8537 return _object_cast_to_SelectionGeometry(o)
8538 get_from = staticmethod(get_from)
8540 SelectionGeometry_swigregister = _IMP_atom.SelectionGeometry_swigregister
8541 SelectionGeometry_swigregister(SelectionGeometry)
8546 get_rmsd_transforming_first(Transformation3D tr, IMP::core::XYZs const & s0, IMP::core::XYZs const & s1) -> double
8547 get_rmsd_transforming_first(Transformation3D tr, Selection s0, Selection s1) -> double
8549 return _IMP_atom.get_rmsd_transforming_first(*args)
8553 get_rmsd(IMP::core::XYZs const & s0, IMP::core::XYZs const & s1) -> double
8554 get_rmsd(Selection s0, Selection s1) -> double
8555 get_rmsd(Selection s0, Selection s1, Transformation3D tr_for_second) -> double
8556 get_rmsd(IMP::algebra::Vector3Ds const & s0, IMP::algebra::Vector3Ds const & s1, Transformation3D tr_for_second) -> double
8557 get_rmsd(IMP::core::XYZs const & s0, IMP::core::XYZs const & s1, Transformation3D tr_for_second) -> double
8559 return _IMP_atom.get_rmsd(*args)
8562 """get_placement_score(IMP::core::XYZs const & source, IMP::core::XYZs const & target) -> IMP::FloatPair"""
8563 return _IMP_atom.get_placement_score(*args)
8567 get_component_placement_score(IMP::core::XYZs const & ref1, IMP::core::XYZs const & ref2, IMP::core::XYZs const & mdl1,
8568 IMP::core::XYZs const & mdl2) -> IMP::FloatPair
8570 return _IMP_atom.get_component_placement_score(*args)
8574 get_pairwise_rmsd_score(IMP::core::XYZs const & ref1, IMP::core::XYZs const & ref2, IMP::core::XYZs const & mdl1,
8575 IMP::core::XYZs const & mdl2) -> double
8577 return _IMP_atom.get_pairwise_rmsd_score(*args)
8581 get_radius_of_gyration(Selection s) -> double
8582 get_radius_of_gyration(IMP::kernel::ParticlesTemp const & ps) -> double
8584 return _IMP_atom.get_radius_of_gyration(*args)
8586 """Proxy of C++ IMP::atom::ForceFieldParameters class"""
8587 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8589 """__init__(IMP::atom::ForceFieldParameters self) -> ForceFieldParameters"""
8590 this = _IMP_atom.new_ForceFieldParameters()
8591 try: self.this.append(this)
8592 except: self.this = this
8593 def get_radius(self, *args):
8594 """get_radius(ForceFieldParameters self, Atom atom) -> IMP::Float"""
8595 return _IMP_atom.ForceFieldParameters_get_radius(self, *args)
8597 def get_epsilon(self, *args):
8598 """get_epsilon(ForceFieldParameters self, Atom atom) -> IMP::Float"""
8599 return _IMP_atom.ForceFieldParameters_get_epsilon(self, *args)
8603 add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0, FloatKey radius_key=FloatKey("radius"))
8604 add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0)
8605 add_radii(ForceFieldParameters self, Hierarchy mhd)
8607 return _IMP_atom.ForceFieldParameters_add_radii(self, *args)
8609 def add_well_depths(self, *args):
8610 """add_well_depths(ForceFieldParameters self, Hierarchy mhd)"""
8611 return _IMP_atom.ForceFieldParameters_add_well_depths(self, *args)
8614 """add_bonds(ForceFieldParameters self, Hierarchy mhd)"""
8615 return _IMP_atom.ForceFieldParameters_add_bonds(self, *args)
8617 __swig_destroy__ = _IMP_atom.delete_ForceFieldParameters
8618 __del__ =
lambda self :
None;
8620 """__str__(ForceFieldParameters self) -> std::string"""
8621 return _IMP_atom.ForceFieldParameters___str__(self)
8624 """__repr__(ForceFieldParameters self) -> std::string"""
8625 return _IMP_atom.ForceFieldParameters___repr__(self)
8628 return _object_cast_to_ForceFieldParameters(o)
8629 get_from = staticmethod(get_from)
8631 ForceFieldParameters_swigregister = _IMP_atom.ForceFieldParameters_swigregister
8632 ForceFieldParameters_swigregister(ForceFieldParameters)
8634 class CHARMMAtomTopology(object):
8635 """Proxy of C++ IMP::atom::CHARMMAtomTopology class"""
8636 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8637 def __init__(self, *args):
8639 __init__(IMP::atom::CHARMMAtomTopology self, std::string name) -> CHARMMAtomTopology
8640 __init__(IMP::atom::CHARMMAtomTopology self, std::string name, CHARMMAtomTopology other) -> CHARMMAtomTopology
8642 this = _IMP_atom.new_CHARMMAtomTopology(*args)
8643 try: self.this.append(this)
8644 except: self.this = this
8646 """get_name(CHARMMAtomTopology self) -> std::string"""
8647 return _IMP_atom.CHARMMAtomTopology_get_name(self)
8649 def get_charmm_type(self):
8650 """get_charmm_type(CHARMMAtomTopology self) -> std::string"""
8651 return _IMP_atom.CHARMMAtomTopology_get_charmm_type(self)
8653 def get_charge(self):
8654 """get_charge(CHARMMAtomTopology self) -> double"""
8655 return _IMP_atom.CHARMMAtomTopology_get_charge(self)
8657 def set_charmm_type(self, *args):
8658 """set_charmm_type(CHARMMAtomTopology self, std::string charmm_type)"""
8659 return _IMP_atom.CHARMMAtomTopology_set_charmm_type(self, *args)
8661 def set_charge(self, *args):
8662 """set_charge(CHARMMAtomTopology self, double charge)"""
8663 return _IMP_atom.CHARMMAtomTopology_set_charge(self, *args)
8665 def show(self, *args):
8667 show(CHARMMAtomTopology self, _ostream out=std::cout)
8668 show(CHARMMAtomTopology self)
8670 return _IMP_atom.CHARMMAtomTopology_show(self, *args)
8673 """__str__(CHARMMAtomTopology self) -> std::string"""
8674 return _IMP_atom.CHARMMAtomTopology___str__(self)
8677 """__repr__(CHARMMAtomTopology self) -> std::string"""
8678 return _IMP_atom.CHARMMAtomTopology___repr__(self)
8680 __swig_destroy__ = _IMP_atom.delete_CHARMMAtomTopology
8681 __del__ =
lambda self :
None;
8682 CHARMMAtomTopology_swigregister = _IMP_atom.CHARMMAtomTopology_swigregister
8683 CHARMMAtomTopology_swigregister(CHARMMAtomTopology)
8685 class CHARMMBondEndpoint(object):
8686 """Proxy of C++ IMP::atom::CHARMMBondEndpoint class"""
8687 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8688 def __init__(self, *args):
8690 __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name, CHARMMResidueTopology residue=None) -> CHARMMBondEndpoint
8691 __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name) -> CHARMMBondEndpoint
8693 this = _IMP_atom.new_CHARMMBondEndpoint(*args)
8694 try: self.this.append(this)
8695 except: self.this = this
8696 def get_atom_name(self):
8697 """get_atom_name(CHARMMBondEndpoint self) -> std::string"""
8698 return _IMP_atom.CHARMMBondEndpoint_get_atom_name(self)
8702 get_atom(CHARMMBondEndpoint self, CHARMMResidueTopology current_residue, CHARMMResidueTopology previous_residue, CHARMMResidueTopology next_residue,
8703 std::map< IMP::atom::CHARMMResidueTopology const *,IMP::atom::Hierarchy > const & resmap) -> Atom
8705 return _IMP_atom.CHARMMBondEndpoint_get_atom(self, *args)
8707 def show(self, *args):
8709 show(CHARMMBondEndpoint self, _ostream out=std::cout)
8710 show(CHARMMBondEndpoint self)
8712 return _IMP_atom.CHARMMBondEndpoint_show(self, *args)
8715 """__str__(CHARMMBondEndpoint self) -> std::string"""
8716 return _IMP_atom.CHARMMBondEndpoint___str__(self)
8719 """__repr__(CHARMMBondEndpoint self) -> std::string"""
8720 return _IMP_atom.CHARMMBondEndpoint___repr__(self)
8722 __swig_destroy__ = _IMP_atom.delete_CHARMMBondEndpoint
8723 __del__ =
lambda self :
None;
8724 CHARMMBondEndpoint_swigregister = _IMP_atom.CHARMMBondEndpoint_swigregister
8725 CHARMMBondEndpoint_swigregister(CHARMMBondEndpoint)
8727 class CHARMMDihedral(object):
8728 """Proxy of C++ IMP::atom::CHARMMConnection<(4)> class"""
8729 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8730 __repr__ = _swig_repr
8731 def __init__(self, *args):
8732 """__init__(IMP::atom::CHARMMConnection<(4)> self, IMP::Strings const & atoms) -> CHARMMDihedral"""
8733 this = _IMP_atom.new_CHARMMDihedral(*args)
8734 try: self.this.append(this)
8735 except: self.this = this
8736 def get_endpoint(self, *args):
8737 """get_endpoint(CHARMMDihedral self, unsigned int i) -> CHARMMBondEndpoint"""
8738 return _IMP_atom.CHARMMDihedral_get_endpoint(self, *args)
8740 def get_contains_atom(self, *args):
8741 """get_contains_atom(CHARMMDihedral self, std::string name) -> bool"""
8742 return _IMP_atom.CHARMMDihedral_get_contains_atom(self, *args)
8744 def show(self, *args):
8746 show(CHARMMDihedral self, _ostream out=std::cout)
8747 show(CHARMMDihedral self)
8749 return _IMP_atom.CHARMMDihedral_show(self, *args)
8751 __swig_destroy__ = _IMP_atom.delete_CHARMMDihedral
8752 __del__ =
lambda self :
None;
8753 CHARMMDihedral_swigregister = _IMP_atom.CHARMMDihedral_swigregister
8754 CHARMMDihedral_swigregister(CHARMMDihedral)
8756 class CHARMMInternalCoordinate(CHARMMDihedral):
8757 """Proxy of C++ IMP::atom::CHARMMInternalCoordinate class"""
8758 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8759 def __init__(self, *args):
8761 __init__(IMP::atom::CHARMMInternalCoordinate self, IMP::Strings const & atoms, float first_distance, float first_angle, float dihedral,
8762 float second_angle, float second_distance, bool improper) -> CHARMMInternalCoordinate
8763 __init__(IMP::atom::CHARMMInternalCoordinate self, IMP::base::Vector< IMP::atom::CHARMMBondEndpoint > const endpoints, float first_distance,
8764 float first_angle, float dihedral, float second_angle, float second_distance,
8765 bool improper) -> CHARMMInternalCoordinate
8767 this = _IMP_atom.new_CHARMMInternalCoordinate(*args)
8768 try: self.this.append(this)
8769 except: self.this = this
8770 def get_first_distance(self):
8771 """get_first_distance(CHARMMInternalCoordinate self) -> float"""
8772 return _IMP_atom.CHARMMInternalCoordinate_get_first_distance(self)
8774 def get_second_distance(self):
8775 """get_second_distance(CHARMMInternalCoordinate self) -> float"""
8776 return _IMP_atom.CHARMMInternalCoordinate_get_second_distance(self)
8778 def get_first_angle(self):
8779 """get_first_angle(CHARMMInternalCoordinate self) -> float"""
8780 return _IMP_atom.CHARMMInternalCoordinate_get_first_angle(self)
8782 def get_second_angle(self):
8783 """get_second_angle(CHARMMInternalCoordinate self) -> float"""
8784 return _IMP_atom.CHARMMInternalCoordinate_get_second_angle(self)
8787 """get_dihedral(CHARMMInternalCoordinate self) -> float"""
8788 return _IMP_atom.CHARMMInternalCoordinate_get_dihedral(self)
8790 def get_improper(self):
8791 """get_improper(CHARMMInternalCoordinate self) -> bool"""
8792 return _IMP_atom.CHARMMInternalCoordinate_get_improper(self)
8794 def show(self, *args):
8796 show(CHARMMInternalCoordinate self, _ostream out=std::cout)
8797 show(CHARMMInternalCoordinate self)
8799 return _IMP_atom.CHARMMInternalCoordinate_show(self, *args)
8802 """__str__(CHARMMInternalCoordinate self) -> std::string"""
8803 return _IMP_atom.CHARMMInternalCoordinate___str__(self)
8806 """__repr__(CHARMMInternalCoordinate self) -> std::string"""
8807 return _IMP_atom.CHARMMInternalCoordinate___repr__(self)
8809 __swig_destroy__ = _IMP_atom.delete_CHARMMInternalCoordinate
8810 __del__ =
lambda self :
None;
8811 CHARMMInternalCoordinate_swigregister = _IMP_atom.CHARMMInternalCoordinate_swigregister
8812 CHARMMInternalCoordinate_swigregister(CHARMMInternalCoordinate)
8815 """Proxy of C++ IMP::atom::CHARMMResidueTopologyBase class"""
8816 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8817 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined")
8819 """get_type(CHARMMResidueTopologyBase self) -> std::string"""
8820 return _IMP_atom.CHARMMResidueTopologyBase_get_type(self)
8822 def get_number_of_atoms(self):
8823 """get_number_of_atoms(CHARMMResidueTopologyBase self) -> unsigned int"""
8824 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_atoms(self)
8826 def add_atom(self, *args):
8827 """add_atom(CHARMMResidueTopologyBase self, CHARMMAtomTopology atom)"""
8828 return _IMP_atom.CHARMMResidueTopologyBase_add_atom(self, *args)
8832 get_atom(CHARMMResidueTopologyBase self, unsigned int i) -> CHARMMAtomTopology
8833 get_atom(CHARMMResidueTopologyBase self, AtomType type) -> CHARMMAtomTopology
8834 get_atom(CHARMMResidueTopologyBase self, std::string name) -> CHARMMAtomTopology
8836 return _IMP_atom.CHARMMResidueTopologyBase_get_atom(self, *args)
8838 def get_number_of_bonds(self):
8839 """get_number_of_bonds(CHARMMResidueTopologyBase self) -> unsigned int"""
8840 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_bonds(self)
8842 def add_bond(self, *args):
8843 """add_bond(CHARMMResidueTopologyBase self, IMP::atom::CHARMMBond const & bond)"""
8844 return _IMP_atom.CHARMMResidueTopologyBase_add_bond(self, *args)
8846 def get_number_of_angles(self):
8847 """get_number_of_angles(CHARMMResidueTopologyBase self) -> unsigned int"""
8848 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_angles(self)
8850 def add_angle(self, *args):
8851 """add_angle(CHARMMResidueTopologyBase self, IMP::atom::CHARMMAngle const & bond)"""
8852 return _IMP_atom.CHARMMResidueTopologyBase_add_angle(self, *args)
8854 def get_number_of_dihedrals(self):
8855 """get_number_of_dihedrals(CHARMMResidueTopologyBase self) -> unsigned int"""
8856 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_dihedrals(self)
8858 def add_dihedral(self, *args):
8859 """add_dihedral(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
8860 return _IMP_atom.CHARMMResidueTopologyBase_add_dihedral(self, *args)
8862 def get_number_of_impropers(self):
8863 """get_number_of_impropers(CHARMMResidueTopologyBase self) -> unsigned int"""
8864 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_impropers(self)
8866 def add_improper(self, *args):
8867 """add_improper(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
8868 return _IMP_atom.CHARMMResidueTopologyBase_add_improper(self, *args)
8870 def get_number_of_internal_coordinates(self):
8871 """get_number_of_internal_coordinates(CHARMMResidueTopologyBase self) -> unsigned int"""
8872 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_internal_coordinates(self)
8874 def add_internal_coordinate(self, *args):
8875 """add_internal_coordinate(CHARMMResidueTopologyBase self, CHARMMInternalCoordinate ic)"""
8876 return _IMP_atom.CHARMMResidueTopologyBase_add_internal_coordinate(self, *args)
8878 def get_internal_coordinate(self, *args):
8879 """get_internal_coordinate(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMInternalCoordinate"""
8880 return _IMP_atom.CHARMMResidueTopologyBase_get_internal_coordinate(self, *args)
8883 """get_bond(CHARMMResidueTopologyBase self, unsigned int index) -> IMP::atom::CHARMMBond const &"""
8884 return _IMP_atom.CHARMMResidueTopologyBase_get_bond(self, *args)
8886 def get_angle(self, *args):
8887 """get_angle(CHARMMResidueTopologyBase self, unsigned int index) -> IMP::atom::CHARMMAngle const &"""
8888 return _IMP_atom.CHARMMResidueTopologyBase_get_angle(self, *args)
8891 """get_dihedral(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
8892 return _IMP_atom.CHARMMResidueTopologyBase_get_dihedral(self, *args)
8894 def get_improper(self, *args):
8895 """get_improper(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
8896 return _IMP_atom.CHARMMResidueTopologyBase_get_improper(self, *args)
8898 def get_version_info(self):
8899 """get_version_info(CHARMMResidueTopologyBase self) -> VersionInfo"""
8900 return _IMP_atom.CHARMMResidueTopologyBase_get_version_info(self)
8903 """__str__(CHARMMResidueTopologyBase self) -> std::string"""
8904 return _IMP_atom.CHARMMResidueTopologyBase___str__(self)
8907 """__repr__(CHARMMResidueTopologyBase self) -> std::string"""
8908 return _IMP_atom.CHARMMResidueTopologyBase___repr__(self)
8911 return _object_cast_to_CHARMMResidueTopologyBase(o)
8912 get_from = staticmethod(get_from)
8914 CHARMMResidueTopologyBase_swigregister = _IMP_atom.CHARMMResidueTopologyBase_swigregister
8915 CHARMMResidueTopologyBase_swigregister(CHARMMResidueTopologyBase)
8917 class CHARMMIdealResidueTopology(CHARMMResidueTopologyBase):
8918 """Proxy of C++ IMP::atom::CHARMMIdealResidueTopology class"""
8919 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8920 def __init__(self, *args):
8922 __init__(IMP::atom::CHARMMIdealResidueTopology self, std::string type) -> CHARMMIdealResidueTopology
8923 __init__(IMP::atom::CHARMMIdealResidueTopology self, ResidueType type) -> CHARMMIdealResidueTopology
8925 this = _IMP_atom.new_CHARMMIdealResidueTopology(*args)
8926 try: self.this.append(this)
8927 except: self.this = this
8928 def remove_atom(self, *args):
8929 """remove_atom(CHARMMIdealResidueTopology self, std::string name)"""
8930 return _IMP_atom.CHARMMIdealResidueTopology_remove_atom(self, *args)
8932 def set_default_first_patch(self, *args):
8933 """set_default_first_patch(CHARMMIdealResidueTopology self, std::string patch)"""
8934 return _IMP_atom.CHARMMIdealResidueTopology_set_default_first_patch(self, *args)
8936 def set_default_last_patch(self, *args):
8937 """set_default_last_patch(CHARMMIdealResidueTopology self, std::string patch)"""
8938 return _IMP_atom.CHARMMIdealResidueTopology_set_default_last_patch(self, *args)
8940 def get_default_first_patch(self):
8941 """get_default_first_patch(CHARMMIdealResidueTopology self) -> std::string"""
8942 return _IMP_atom.CHARMMIdealResidueTopology_get_default_first_patch(self)
8944 def get_default_last_patch(self):
8945 """get_default_last_patch(CHARMMIdealResidueTopology self) -> std::string"""
8946 return _IMP_atom.CHARMMIdealResidueTopology_get_default_last_patch(self)
8949 """__str__(CHARMMIdealResidueTopology self) -> std::string"""
8950 return _IMP_atom.CHARMMIdealResidueTopology___str__(self)
8953 """__repr__(CHARMMIdealResidueTopology self) -> std::string"""
8954 return _IMP_atom.CHARMMIdealResidueTopology___repr__(self)
8957 return _object_cast_to_CHARMMIdealResidueTopology(o)
8958 get_from = staticmethod(get_from)
8960 CHARMMIdealResidueTopology_swigregister = _IMP_atom.CHARMMIdealResidueTopology_swigregister
8961 CHARMMIdealResidueTopology_swigregister(CHARMMIdealResidueTopology)
8963 class CHARMMPatch(CHARMMResidueTopologyBase):
8964 """Proxy of C++ IMP::atom::CHARMMPatch class"""
8965 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8966 def __init__(self, *args):
8967 """__init__(IMP::atom::CHARMMPatch self, std::string type) -> CHARMMPatch"""
8968 this = _IMP_atom.new_CHARMMPatch(*args)
8969 try: self.this.append(this)
8970 except: self.this = this
8971 def add_removed_atom(self, *args):
8972 """add_removed_atom(CHARMMPatch self, std::string name)"""
8973 return _IMP_atom.CHARMMPatch_add_removed_atom(self, *args)
8975 def get_number_of_removed_atoms(self):
8976 """get_number_of_removed_atoms(CHARMMPatch self) -> unsigned int"""
8977 return _IMP_atom.CHARMMPatch_get_number_of_removed_atoms(self)
8979 def get_removed_atom(self, *args):
8980 """get_removed_atom(CHARMMPatch self, unsigned int i) -> std::string"""
8981 return _IMP_atom.CHARMMPatch_get_removed_atom(self, *args)
8983 def apply(self, *args):
8985 apply(CHARMMPatch self, CHARMMResidueTopology res)
8986 apply(CHARMMPatch self, CHARMMResidueTopology res1, CHARMMResidueTopology res2)
8988 return _IMP_atom.CHARMMPatch_apply(self, *args)
8991 """__str__(CHARMMPatch self) -> std::string"""
8992 return _IMP_atom.CHARMMPatch___str__(self)
8995 """__repr__(CHARMMPatch self) -> std::string"""
8996 return _IMP_atom.CHARMMPatch___repr__(self)
8999 return _object_cast_to_CHARMMPatch(o)
9000 get_from = staticmethod(get_from)
9002 CHARMMPatch_swigregister = _IMP_atom.CHARMMPatch_swigregister
9003 CHARMMPatch_swigregister(CHARMMPatch)
9005 class CHARMMResidueTopology(CHARMMIdealResidueTopology):
9006 """Proxy of C++ IMP::atom::CHARMMResidueTopology class"""
9007 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9008 def __init__(self, *args):
9010 __init__(IMP::atom::CHARMMResidueTopology self, ResidueType type) -> CHARMMResidueTopology
9011 __init__(IMP::atom::CHARMMResidueTopology self, CHARMMIdealResidueTopology ideal) -> CHARMMResidueTopology
9013 this = _IMP_atom.new_CHARMMResidueTopology(*args)
9014 try: self.this.append(this)
9015 except: self.this = this
9016 def get_patched(self):
9017 """get_patched(CHARMMResidueTopology self) -> bool"""
9018 return _IMP_atom.CHARMMResidueTopology_get_patched(self)
9020 def set_patched(self, *args):
9021 """set_patched(CHARMMResidueTopology self, bool patched)"""
9022 return _IMP_atom.CHARMMResidueTopology_set_patched(self, *args)
9025 """__str__(CHARMMResidueTopology self) -> std::string"""
9026 return _IMP_atom.CHARMMResidueTopology___str__(self)
9029 """__repr__(CHARMMResidueTopology self) -> std::string"""
9030 return _IMP_atom.CHARMMResidueTopology___repr__(self)
9033 return _object_cast_to_CHARMMResidueTopology(o)
9034 get_from = staticmethod(get_from)
9036 CHARMMResidueTopology_swigregister = _IMP_atom.CHARMMResidueTopology_swigregister
9037 CHARMMResidueTopology_swigregister(CHARMMResidueTopology)
9039 class CHARMMAtom(Atom):
9040 """Proxy of C++ IMP::atom::CHARMMAtom class"""
9041 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9042 def __init__(self, *args):
9044 __init__(IMP::atom::CHARMMAtom self) -> CHARMMAtom
9045 __init__(IMP::atom::CHARMMAtom self, Model m, ::IMP::kernel::ParticleIndex id) -> CHARMMAtom
9046 __init__(IMP::atom::CHARMMAtom self, _ParticleAdaptor d) -> CHARMMAtom
9048 this = _IMP_atom.new_CHARMMAtom(*args)
9049 try: self.this.append(this)
9050 except: self.this = this
9051 def show(self, *args):
9053 show(CHARMMAtom self, _ostream out=std::cout)
9054 show(CHARMMAtom self)
9056 return _IMP_atom.CHARMMAtom_show(self, *args)
9058 def setup_particle(*args):
9060 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
9061 setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
9063 return _IMP_atom.CHARMMAtom_setup_particle(*args)
9065 setup_particle = staticmethod(setup_particle)
9066 def get_charmm_type(self):
9067 """get_charmm_type(CHARMMAtom self) -> IMP::String"""
9068 return _IMP_atom.CHARMMAtom_get_charmm_type(self)
9070 def set_charmm_type(self, *args):
9071 """set_charmm_type(CHARMMAtom self, IMP::String t)"""
9072 return _IMP_atom.CHARMMAtom_set_charmm_type(self, *args)
9074 def get_is_setup(*args):
9076 get_is_setup(_ParticleAdaptor p) -> bool
9077 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
9079 return _IMP_atom.CHARMMAtom_get_is_setup(*args)
9081 get_is_setup = staticmethod(get_is_setup)
9082 def get_charmm_type_key():
9083 """get_charmm_type_key() -> StringKey"""
9084 return _IMP_atom.CHARMMAtom_get_charmm_type_key()
9086 get_charmm_type_key = staticmethod(get_charmm_type_key)
9087 def add_attribute(self, *args):
9089 add_attribute(CHARMMAtom self, FloatKey k, IMP::Float v, bool opt)
9090 add_attribute(CHARMMAtom self, FloatKey a0, IMP::Float a1)
9091 add_attribute(CHARMMAtom self, IntKey a0, IMP::Int a1)
9092 add_attribute(CHARMMAtom self, StringKey a0, IMP::String a1)
9093 add_attribute(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
9094 add_attribute(CHARMMAtom self, ObjectKey a0, Object a1)
9096 return _IMP_atom.CHARMMAtom_add_attribute(self, *args)
9098 def get_value(self, *args):
9100 get_value(CHARMMAtom self, FloatKey a0) -> IMP::Float
9101 get_value(CHARMMAtom self, IntKey a0) -> IMP::Int
9102 get_value(CHARMMAtom self, StringKey a0) -> IMP::String
9103 get_value(CHARMMAtom self, ParticleIndexKey a0) -> Particle
9104 get_value(CHARMMAtom self, ObjectKey a0) -> Object
9106 return _IMP_atom.CHARMMAtom_get_value(self, *args)
9108 def set_value(self, *args):
9110 set_value(CHARMMAtom self, FloatKey a0, IMP::Float a1)
9111 set_value(CHARMMAtom self, IntKey a0, IMP::Int a1)
9112 set_value(CHARMMAtom self, StringKey a0, IMP::String a1)
9113 set_value(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
9114 set_value(CHARMMAtom self, ObjectKey a0, Object a1)
9116 return _IMP_atom.CHARMMAtom_set_value(self, *args)
9118 def remove_attribute(self, *args):
9120 remove_attribute(CHARMMAtom self, FloatKey a0)
9121 remove_attribute(CHARMMAtom self, IntKey a0)
9122 remove_attribute(CHARMMAtom self, StringKey a0)
9123 remove_attribute(CHARMMAtom self, ParticleIndexKey a0)
9124 remove_attribute(CHARMMAtom self, ObjectKey a0)
9126 return _IMP_atom.CHARMMAtom_remove_attribute(self, *args)
9128 def has_attribute(self, *args):
9130 has_attribute(CHARMMAtom self, FloatKey a0) -> bool
9131 has_attribute(CHARMMAtom self, IntKey a0) -> bool
9132 has_attribute(CHARMMAtom self, StringKey a0) -> bool
9133 has_attribute(CHARMMAtom self, ParticleIndexKey a0) -> bool
9134 has_attribute(CHARMMAtom self, ObjectKey a0) -> bool
9136 return _IMP_atom.CHARMMAtom_has_attribute(self, *args)
9138 def get_derivative(self, *args):
9139 """get_derivative(CHARMMAtom self, FloatKey a0) -> double"""
9140 return _IMP_atom.CHARMMAtom_get_derivative(self, *args)
9143 """get_name(CHARMMAtom self) -> std::string"""
9144 return _IMP_atom.CHARMMAtom_get_name(self)
9146 def clear_caches(self):
9147 """clear_caches(CHARMMAtom self)"""
9148 return _IMP_atom.CHARMMAtom_clear_caches(self)
9150 def set_name(self, *args):
9151 """set_name(CHARMMAtom self, std::string a0)"""
9152 return _IMP_atom.CHARMMAtom_set_name(self, *args)
9155 """set_check_level(CHARMMAtom self, IMP::base::CheckLevel a0)"""
9156 return _IMP_atom.CHARMMAtom_set_check_level(self, *args)
9158 def add_to_derivative(self, *args):
9159 """add_to_derivative(CHARMMAtom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
9160 return _IMP_atom.CHARMMAtom_add_to_derivative(self, *args)
9162 def set_is_optimized(self, *args):
9163 """set_is_optimized(CHARMMAtom self, FloatKey a0, bool a1)"""
9164 return _IMP_atom.CHARMMAtom_set_is_optimized(self, *args)
9166 def get_is_optimized(self, *args):
9167 """get_is_optimized(CHARMMAtom self, FloatKey a0) -> bool"""
9168 return _IMP_atom.CHARMMAtom_get_is_optimized(self, *args)
9171 """get_check_level(CHARMMAtom self) -> IMP::base::CheckLevel"""
9172 return _IMP_atom.CHARMMAtom_get_check_level(self)
9174 def __eq__(self, *args):
9176 __eq__(CHARMMAtom self, CHARMMAtom o) -> bool
9177 __eq__(CHARMMAtom self, Particle d) -> bool
9179 return _IMP_atom.CHARMMAtom___eq__(self, *args)
9181 def __ne__(self, *args):
9183 __ne__(CHARMMAtom self, CHARMMAtom o) -> bool
9184 __ne__(CHARMMAtom self, Particle d) -> bool
9186 return _IMP_atom.CHARMMAtom___ne__(self, *args)
9188 def __le__(self, *args):
9190 __le__(CHARMMAtom self, CHARMMAtom o) -> bool
9191 __le__(CHARMMAtom self, Particle d) -> bool
9193 return _IMP_atom.CHARMMAtom___le__(self, *args)
9195 def __lt__(self, *args):
9197 __lt__(CHARMMAtom self, CHARMMAtom o) -> bool
9198 __lt__(CHARMMAtom self, Particle d) -> bool
9200 return _IMP_atom.CHARMMAtom___lt__(self, *args)
9202 def __ge__(self, *args):
9204 __ge__(CHARMMAtom self, CHARMMAtom o) -> bool
9205 __ge__(CHARMMAtom self, Particle d) -> bool
9207 return _IMP_atom.CHARMMAtom___ge__(self, *args)
9209 def __gt__(self, *args):
9211 __gt__(CHARMMAtom self, CHARMMAtom o) -> bool
9212 __gt__(CHARMMAtom self, Particle d) -> bool
9214 return _IMP_atom.CHARMMAtom___gt__(self, *args)
9217 """__hash__(CHARMMAtom self) -> std::size_t"""
9218 return _IMP_atom.CHARMMAtom___hash__(self)
9221 """__str__(CHARMMAtom self) -> std::string"""
9222 return _IMP_atom.CHARMMAtom___str__(self)
9225 """__repr__(CHARMMAtom self) -> std::string"""
9226 return _IMP_atom.CHARMMAtom___repr__(self)
9228 __swig_destroy__ = _IMP_atom.delete_CHARMMAtom
9229 __del__ =
lambda self :
None;
9230 CHARMMAtom_swigregister = _IMP_atom.CHARMMAtom_swigregister
9231 CHARMMAtom_swigregister(CHARMMAtom)
9233 def CHARMMAtom_setup_particle(*args):
9235 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
9236 CHARMMAtom_setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
9238 return _IMP_atom.CHARMMAtom_setup_particle(*args)
9240 def CHARMMAtom_get_is_setup(*args):
9242 get_is_setup(_ParticleAdaptor p) -> bool
9243 CHARMMAtom_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
9245 return _IMP_atom.CHARMMAtom_get_is_setup(*args)
9247 def CHARMMAtom_get_charmm_type_key():
9248 """CHARMMAtom_get_charmm_type_key() -> StringKey"""
9249 return _IMP_atom.CHARMMAtom_get_charmm_type_key()
9253 """get_charmm_untyped_atoms(Hierarchy hierarchy) -> IMP::atom::Atoms"""
9254 return _IMP_atom.get_charmm_untyped_atoms(*args)
9257 """remove_charmm_untyped_atoms(Hierarchy hierarchy)"""
9258 return _IMP_atom.remove_charmm_untyped_atoms(*args)
9259 class CHARMMBondParameters(object):
9260 """Proxy of C++ IMP::atom::CHARMMBondParameters class"""
9261 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9262 force_constant = _swig_property(_IMP_atom.CHARMMBondParameters_force_constant_get, _IMP_atom.CHARMMBondParameters_force_constant_set)
9263 ideal = _swig_property(_IMP_atom.CHARMMBondParameters_ideal_get, _IMP_atom.CHARMMBondParameters_ideal_set)
9265 """__init__(IMP::atom::CHARMMBondParameters self) -> CHARMMBondParameters"""
9266 this = _IMP_atom.new_CHARMMBondParameters()
9267 try: self.this.append(this)
9268 except: self.this = this
9269 def show(self, *args):
9271 show(CHARMMBondParameters self, _ostream out=std::cout)
9272 show(CHARMMBondParameters self)
9274 return _IMP_atom.CHARMMBondParameters_show(self, *args)
9277 """__str__(CHARMMBondParameters self) -> std::string"""
9278 return _IMP_atom.CHARMMBondParameters___str__(self)
9281 """__repr__(CHARMMBondParameters self) -> std::string"""
9282 return _IMP_atom.CHARMMBondParameters___repr__(self)
9284 __swig_destroy__ = _IMP_atom.delete_CHARMMBondParameters
9285 __del__ =
lambda self :
None;
9286 CHARMMBondParameters_swigregister = _IMP_atom.CHARMMBondParameters_swigregister
9287 CHARMMBondParameters_swigregister(CHARMMBondParameters)
9289 class CHARMMDihedralParameters(object):
9290 """Proxy of C++ IMP::atom::CHARMMDihedralParameters class"""
9291 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9292 force_constant = _swig_property(_IMP_atom.CHARMMDihedralParameters_force_constant_get, _IMP_atom.CHARMMDihedralParameters_force_constant_set)
9293 multiplicity = _swig_property(_IMP_atom.CHARMMDihedralParameters_multiplicity_get, _IMP_atom.CHARMMDihedralParameters_multiplicity_set)
9294 ideal = _swig_property(_IMP_atom.CHARMMDihedralParameters_ideal_get, _IMP_atom.CHARMMDihedralParameters_ideal_set)
9296 """__init__(IMP::atom::CHARMMDihedralParameters self) -> CHARMMDihedralParameters"""
9297 this = _IMP_atom.new_CHARMMDihedralParameters()
9298 try: self.this.append(this)
9299 except: self.this = this
9300 def show(self, *args):
9302 show(CHARMMDihedralParameters self, _ostream out=std::cout)
9303 show(CHARMMDihedralParameters self)
9305 return _IMP_atom.CHARMMDihedralParameters_show(self, *args)
9308 """__str__(CHARMMDihedralParameters self) -> std::string"""
9309 return _IMP_atom.CHARMMDihedralParameters___str__(self)
9312 """__repr__(CHARMMDihedralParameters self) -> std::string"""
9313 return _IMP_atom.CHARMMDihedralParameters___repr__(self)
9315 __swig_destroy__ = _IMP_atom.delete_CHARMMDihedralParameters
9316 __del__ =
lambda self :
None;
9317 CHARMMDihedralParameters_swigregister = _IMP_atom.CHARMMDihedralParameters_swigregister
9318 CHARMMDihedralParameters_swigregister(CHARMMDihedralParameters)
9320 class CHARMMParameters(ForceFieldParameters):
9321 """Proxy of C++ IMP::atom::CHARMMParameters class"""
9322 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9323 def __init__(self, *args):
9325 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name=IMP::base::TextInput(), bool translate_names_to_pdb=False) -> CHARMMParameters
9326 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name=IMP::base::TextInput()) -> CHARMMParameters
9327 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name) -> CHARMMParameters
9329 this = _IMP_atom.new_CHARMMParameters(*args)
9330 try: self.this.append(this)
9331 except: self.this = this
9332 def add_residue_topology(self, *args):
9333 """add_residue_topology(CHARMMParameters self, CHARMMIdealResidueTopology res)"""
9334 return _IMP_atom.CHARMMParameters_add_residue_topology(self, *args)
9336 def get_residue_topology(self, *args):
9337 """get_residue_topology(CHARMMParameters self, ResidueType type) -> CHARMMIdealResidueTopology"""
9338 return _IMP_atom.CHARMMParameters_get_residue_topology(self, *args)
9340 def add_patch(self, *args):
9341 """add_patch(CHARMMParameters self, CHARMMPatch patch)"""
9342 return _IMP_atom.CHARMMParameters_add_patch(self, *args)
9344 def get_patch(self, *args):
9345 """get_patch(CHARMMParameters self, std::string name) -> CHARMMPatch"""
9346 return _IMP_atom.CHARMMParameters_get_patch(self, *args)
9348 def create_topology(self, *args):
9349 """create_topology(CHARMMParameters self, Hierarchy hierarchy) -> CHARMMTopology"""
9350 return _IMP_atom.CHARMMParameters_create_topology(self, *args)
9352 def get_bond_parameters(self, *args):
9353 """get_bond_parameters(CHARMMParameters self, std::string type1, std::string type2) -> CHARMMBondParameters"""
9354 return _IMP_atom.CHARMMParameters_get_bond_parameters(self, *args)
9356 def get_angle_parameters(self, *args):
9357 """get_angle_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3) -> CHARMMBondParameters"""
9358 return _IMP_atom.CHARMMParameters_get_angle_parameters(self, *args)
9360 def get_dihedral_parameters(self, *args):
9361 """get_dihedral_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> IMP::atom::CHARMMDihedralParametersList"""
9362 return _IMP_atom.CHARMMParameters_get_dihedral_parameters(self, *args)
9364 def get_improper_parameters(self, *args):
9365 """get_improper_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> CHARMMDihedralParameters"""
9366 return _IMP_atom.CHARMMParameters_get_improper_parameters(self, *args)
9368 def create_angles(self, *args):
9369 """create_angles(CHARMMParameters self, IMP::kernel::Particles bonds) -> IMP::kernel::Particles"""
9370 return _IMP_atom.CHARMMParameters_create_angles(self, *args)
9372 def create_dihedrals(self, *args):
9373 """create_dihedrals(CHARMMParameters self, IMP::kernel::Particles bonds) -> IMP::kernel::Particles"""
9374 return _IMP_atom.CHARMMParameters_create_dihedrals(self, *args)
9376 def get_version_info(self):
9377 """get_version_info(CHARMMParameters self) -> VersionInfo"""
9378 return _IMP_atom.CHARMMParameters_get_version_info(self)
9380 def do_show(self, *args):
9381 """do_show(CHARMMParameters self, _ostream out)"""
9382 return _IMP_atom.CHARMMParameters_do_show(self, *args)
9384 __swig_destroy__ = _IMP_atom.delete_CHARMMParameters
9385 __del__ =
lambda self :
None;
9387 """__str__(CHARMMParameters self) -> std::string"""
9388 return _IMP_atom.CHARMMParameters___str__(self)
9391 """__repr__(CHARMMParameters self) -> std::string"""
9392 return _IMP_atom.CHARMMParameters___repr__(self)
9395 return _object_cast_to_CHARMMParameters(o)
9396 get_from = staticmethod(get_from)
9398 CHARMMParameters_swigregister = _IMP_atom.CHARMMParameters_swigregister
9399 CHARMMParameters_swigregister(CHARMMParameters)
9403 """get_heavy_atom_CHARMM_parameters() -> CHARMMParameters"""
9404 return _IMP_atom.get_heavy_atom_CHARMM_parameters()
9407 """get_all_atom_CHARMM_parameters() -> CHARMMParameters"""
9408 return _IMP_atom.get_all_atom_CHARMM_parameters()
9410 """Proxy of C++ IMP::atom::CHARMMSegmentTopology class"""
9411 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9412 def remove_residue(self, *args):
9413 """remove_residue(CHARMMSegmentTopology self, CHARMMResidueTopology d)"""
9414 return _IMP_atom.CHARMMSegmentTopology_remove_residue(self, *args)
9416 def remove_residues(self, *args):
9417 """remove_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & d)"""
9418 return _IMP_atom.CHARMMSegmentTopology_remove_residues(self, *args)
9420 def set_residues(self, *args):
9421 """set_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & ps)"""
9422 return _IMP_atom.CHARMMSegmentTopology_set_residues(self, *args)
9424 def set_residues_order(self, *args):
9425 """set_residues_order(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
9426 return _IMP_atom.CHARMMSegmentTopology_set_residues_order(self, *args)
9428 def add_residue(self, *args):
9429 """add_residue(CHARMMSegmentTopology self, CHARMMResidueTopology obj) -> unsigned int"""
9430 return _IMP_atom.CHARMMSegmentTopology_add_residue(self, *args)
9432 def add_residues(self, *args):
9433 """add_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
9434 return _IMP_atom.CHARMMSegmentTopology_add_residues(self, *args)
9436 def clear_residues(self):
9437 """clear_residues(CHARMMSegmentTopology self)"""
9438 return _IMP_atom.CHARMMSegmentTopology_clear_residues(self)
9440 def get_number_of_residues(self):
9441 """get_number_of_residues(CHARMMSegmentTopology self) -> unsigned int"""
9442 return _IMP_atom.CHARMMSegmentTopology_get_number_of_residues(self)
9444 def get_has_residues(self):
9445 """get_has_residues(CHARMMSegmentTopology self) -> bool"""
9446 return _IMP_atom.CHARMMSegmentTopology_get_has_residues(self)
9449 """get_residue(CHARMMSegmentTopology self, unsigned int i) -> CHARMMResidueTopology"""
9450 return _IMP_atom.CHARMMSegmentTopology_get_residue(self, *args)
9452 def get_residues(self):
9453 """get_residues(CHARMMSegmentTopology self) -> IMP::atom::CHARMMResidueTopologies"""
9454 return _IMP_atom.CHARMMSegmentTopology_get_residues(self)
9456 def reserve_residues(self, *args):
9457 """reserve_residues(CHARMMSegmentTopology self, unsigned int sz)"""
9458 return _IMP_atom.CHARMMSegmentTopology_reserve_residues(self, *args)
9460 def get_version_info(self):
9461 """get_version_info(CHARMMSegmentTopology self) -> VersionInfo"""
9462 return _IMP_atom.CHARMMSegmentTopology_get_version_info(self)
9464 def __init__(self, name="CHARMM segment topology %1%"):
9466 __init__(IMP::atom::CHARMMSegmentTopology self, std::string name="CHARMM segment topology %1%") -> CHARMMSegmentTopology
9467 __init__(IMP::atom::CHARMMSegmentTopology self) -> CHARMMSegmentTopology
9469 this = _IMP_atom.new_CHARMMSegmentTopology(name)
9470 try: self.this.append(this)
9471 except: self.this = this
9472 def apply_default_patches(self, *args):
9473 """apply_default_patches(CHARMMSegmentTopology self, CHARMMParameters ff)"""
9474 return _IMP_atom.CHARMMSegmentTopology_apply_default_patches(self, *args)
9477 """__str__(CHARMMSegmentTopology self) -> std::string"""
9478 return _IMP_atom.CHARMMSegmentTopology___str__(self)
9481 """__repr__(CHARMMSegmentTopology self) -> std::string"""
9482 return _IMP_atom.CHARMMSegmentTopology___repr__(self)
9485 return _object_cast_to_CHARMMSegmentTopology(o)
9486 get_from = staticmethod(get_from)
9488 CHARMMSegmentTopology_swigregister = _IMP_atom.CHARMMSegmentTopology_swigregister
9489 CHARMMSegmentTopology_swigregister(CHARMMSegmentTopology)
9492 """Proxy of C++ IMP::atom::CHARMMTopology class"""
9493 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9494 def __init__(self, *args):
9496 __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field, std::string name="CHARMM topology %1%") -> CHARMMTopology
9497 __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field) -> CHARMMTopology
9499 this = _IMP_atom.new_CHARMMTopology(*args)
9500 try: self.this.append(this)
9501 except: self.this = this
9502 def get_parameters(self):
9503 """get_parameters(CHARMMTopology self) -> CHARMMParameters"""
9504 return _IMP_atom.CHARMMTopology_get_parameters(self)
9506 def add_sequence(self, *args):
9507 """add_sequence(CHARMMTopology self, std::string sequence)"""
9508 return _IMP_atom.CHARMMTopology_add_sequence(self, *args)
9510 def apply_default_patches(self):
9511 """apply_default_patches(CHARMMTopology self)"""
9512 return _IMP_atom.CHARMMTopology_apply_default_patches(self)
9514 def create_hierarchy(self, *args):
9515 """create_hierarchy(CHARMMTopology self, Model model) -> Hierarchy"""
9516 return _IMP_atom.CHARMMTopology_create_hierarchy(self, *args)
9518 def add_atom_types(self, *args):
9519 """add_atom_types(CHARMMTopology self, Hierarchy hierarchy)"""
9520 return _IMP_atom.CHARMMTopology_add_atom_types(self, *args)
9522 def add_coordinates(self, *args):
9523 """add_coordinates(CHARMMTopology self, Hierarchy hierarchy)"""
9524 return _IMP_atom.CHARMMTopology_add_coordinates(self, *args)
9526 def add_missing_atoms(self, *args):
9527 """add_missing_atoms(CHARMMTopology self, Hierarchy hierarchy)"""
9528 return _IMP_atom.CHARMMTopology_add_missing_atoms(self, *args)
9530 def setup_hierarchy(self, *args):
9531 """setup_hierarchy(CHARMMTopology self, Hierarchy hierarchy)"""
9532 return _IMP_atom.CHARMMTopology_setup_hierarchy(self, *args)
9534 def add_charges(self, *args):
9535 """add_charges(CHARMMTopology self, Hierarchy hierarchy)"""
9536 return _IMP_atom.CHARMMTopology_add_charges(self, *args)
9539 """add_bonds(CHARMMTopology self, Hierarchy hierarchy) -> IMP::kernel::Particles"""
9540 return _IMP_atom.CHARMMTopology_add_bonds(self, *args)
9542 def add_dihedrals(self, *args):
9543 """add_dihedrals(CHARMMTopology self, Hierarchy hierarchy) -> IMP::kernel::Particles"""
9544 return _IMP_atom.CHARMMTopology_add_dihedrals(self, *args)
9546 def add_impropers(self, *args):
9547 """add_impropers(CHARMMTopology self, Hierarchy hierarchy) -> IMP::kernel::Particles"""
9548 return _IMP_atom.CHARMMTopology_add_impropers(self, *args)
9550 def remove_segment(self, *args):
9551 """remove_segment(CHARMMTopology self, CHARMMSegmentTopology d)"""
9552 return _IMP_atom.CHARMMTopology_remove_segment(self, *args)
9554 def remove_segments(self, *args):
9555 """remove_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & d)"""
9556 return _IMP_atom.CHARMMTopology_remove_segments(self, *args)
9558 def set_segments(self, *args):
9559 """set_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & ps)"""
9560 return _IMP_atom.CHARMMTopology_set_segments(self, *args)
9562 def set_segments_order(self, *args):
9563 """set_segments_order(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
9564 return _IMP_atom.CHARMMTopology_set_segments_order(self, *args)
9566 def add_segment(self, *args):
9567 """add_segment(CHARMMTopology self, CHARMMSegmentTopology obj) -> unsigned int"""
9568 return _IMP_atom.CHARMMTopology_add_segment(self, *args)
9570 def add_segments(self, *args):
9571 """add_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
9572 return _IMP_atom.CHARMMTopology_add_segments(self, *args)
9574 def clear_segments(self):
9575 """clear_segments(CHARMMTopology self)"""
9576 return _IMP_atom.CHARMMTopology_clear_segments(self)
9578 def get_number_of_segments(self):
9579 """get_number_of_segments(CHARMMTopology self) -> unsigned int"""
9580 return _IMP_atom.CHARMMTopology_get_number_of_segments(self)
9582 def get_has_segments(self):
9583 """get_has_segments(CHARMMTopology self) -> bool"""
9584 return _IMP_atom.CHARMMTopology_get_has_segments(self)
9587 """get_segment(CHARMMTopology self, unsigned int i) -> CHARMMSegmentTopology"""
9588 return _IMP_atom.CHARMMTopology_get_segment(self, *args)
9590 def get_segments(self):
9591 """get_segments(CHARMMTopology self) -> IMP::atom::CHARMMSegmentTopologies"""
9592 return _IMP_atom.CHARMMTopology_get_segments(self)
9594 def reserve_segments(self, *args):
9595 """reserve_segments(CHARMMTopology self, unsigned int sz)"""
9596 return _IMP_atom.CHARMMTopology_reserve_segments(self, *args)
9598 def get_version_info(self):
9599 """get_version_info(CHARMMTopology self) -> VersionInfo"""
9600 return _IMP_atom.CHARMMTopology_get_version_info(self)
9603 """__str__(CHARMMTopology self) -> std::string"""
9604 return _IMP_atom.CHARMMTopology___str__(self)
9607 """__repr__(CHARMMTopology self) -> std::string"""
9608 return _IMP_atom.CHARMMTopology___repr__(self)
9611 return _object_cast_to_CHARMMTopology(o)
9612 get_from = staticmethod(get_from)
9614 CHARMMTopology_swigregister = _IMP_atom.CHARMMTopology_swigregister
9615 CHARMMTopology_swigregister(CHARMMTopology)
9618 """Proxy of C++ IMP::atom::CHARMMStereochemistryRestraint class"""
9619 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9620 def __init__(self, *args):
9622 __init__(IMP::atom::CHARMMStereochemistryRestraint self, Hierarchy h, CHARMMTopology topology) -> CHARMMStereochemistryRestraint
9623 __init__(IMP::atom::CHARMMStereochemistryRestraint self, Hierarchy h, CHARMMTopology topology, IMP::kernel::ParticlesTemp limit_to_these_particles) -> CHARMMStereochemistryRestraint
9625 this = _IMP_atom.new_CHARMMStereochemistryRestraint(*args)
9626 try: self.this.append(this)
9627 except: self.this = this
9628 def get_pair_filter(self):
9629 """get_pair_filter(CHARMMStereochemistryRestraint self) -> StereochemistryPairFilter"""
9630 return _IMP_atom.CHARMMStereochemistryRestraint_get_pair_filter(self)
9632 def get_full_pair_filter(self):
9633 """get_full_pair_filter(CHARMMStereochemistryRestraint self) -> StereochemistryPairFilter"""
9634 return _IMP_atom.CHARMMStereochemistryRestraint_get_full_pair_filter(self)
9636 def do_get_inputs(self):
9637 """do_get_inputs(CHARMMStereochemistryRestraint self) -> IMP::kernel::ModelObjectsTemp"""
9638 return _IMP_atom.CHARMMStereochemistryRestraint_do_get_inputs(self)
9640 def get_version_info(self):
9641 """get_version_info(CHARMMStereochemistryRestraint self) -> VersionInfo"""
9642 return _IMP_atom.CHARMMStereochemistryRestraint_get_version_info(self)
9645 """__str__(CHARMMStereochemistryRestraint self) -> std::string"""
9646 return _IMP_atom.CHARMMStereochemistryRestraint___str__(self)
9649 """__repr__(CHARMMStereochemistryRestraint self) -> std::string"""
9650 return _IMP_atom.CHARMMStereochemistryRestraint___repr__(self)
9653 return _object_cast_to_CHARMMStereochemistryRestraint(o)
9654 get_from = staticmethod(get_from)
9656 CHARMMStereochemistryRestraint_swigregister = _IMP_atom.CHARMMStereochemistryRestraint_swigregister
9657 CHARMMStereochemistryRestraint_swigregister(CHARMMStereochemistryRestraint)
9662 add_bonds(Hierarchy d, ForceFieldParameters ffp=IMP::atom::get_all_atom_CHARMM_parameters())
9663 add_bonds(Hierarchy d)
9665 return _IMP_atom.add_bonds(*args)
9669 add_radii(Hierarchy d, ForceFieldParameters ffp=IMP::atom::get_all_atom_CHARMM_parameters(),
9670 FloatKey radius_key=FloatKey("radius"))
9671 add_radii(Hierarchy d, ForceFieldParameters ffp=IMP::atom::get_all_atom_CHARMM_parameters())
9672 add_radii(Hierarchy d)
9674 return _IMP_atom.add_radii(*args)
9675 ALBER = _IMP_atom.ALBER
9676 HARPAZ = _IMP_atom.HARPAZ
9677 ANDERSSON = _IMP_atom.ANDERSSON
9678 TSAI = _IMP_atom.TSAI
9679 QUILLIN = _IMP_atom.QUILLIN
9680 SQUIRE = _IMP_atom.SQUIRE
9683 """get_protein_density_from_reference(IMP::atom::ProteinDensityReference densityReference) -> double"""
9684 return _IMP_atom.get_protein_density_from_reference(*args)
9688 get_volume_from_mass(double m, IMP::atom::ProteinDensityReference ref=ALBER) -> double
9689 get_volume_from_mass(double m) -> double
9691 return _IMP_atom.get_volume_from_mass(*args)
9695 get_mass_from_volume(double v, IMP::atom::ProteinDensityReference ref=ALBER) -> double
9696 get_mass_from_volume(double v) -> double
9698 return _IMP_atom.get_mass_from_volume(*args)
9701 """get_mass_from_number_of_residues(unsigned int num_aa) -> double"""
9702 return _IMP_atom.get_mass_from_number_of_residues(*args)
9705 """get_volume_from_residue_type(ResidueType rt) -> double"""
9706 return _IMP_atom.get_volume_from_residue_type(*args)
9709 """get_molarity(double n, double volume) -> double"""
9710 return _IMP_atom.get_molarity(*args)
9713 """get_kd(double na, double nb, double nab, double volume) -> double"""
9714 return _IMP_atom.get_kd(*args)
9717 """get_einstein_diffusion_coefficient(double r) -> double"""
9718 return _IMP_atom.get_einstein_diffusion_coefficient(*args)
9721 """get_einstein_rotational_diffusion_coefficient(double r) -> double"""
9722 return _IMP_atom.get_einstein_rotational_diffusion_coefficient(*args)
9726 get_diffusion_length(double D, double t) -> double
9727 get_diffusion_length(double D, double force, double t, double temp=273) -> double
9728 get_diffusion_length(double D, double force, double t) -> double
9730 return _IMP_atom.get_diffusion_length(*args)
9733 """get_diffusion_angle(double D, double dtfs) -> double"""
9734 return _IMP_atom.get_diffusion_angle(*args)
9737 """get_diffusion_coefficient(IMP::algebra::Vector3Ds const & displacements, double dt) -> double"""
9738 return _IMP_atom.get_diffusion_coefficient(*args)
9741 """get_rotational_diffusion_coefficient(IMP::algebra::Rotation3Ds const & displacements, double dt) -> double"""
9742 return _IMP_atom.get_rotational_diffusion_coefficient(*args)
9744 """Proxy of C++ IMP::atom::EzRestraint class"""
9745 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9746 def __init__(self, *args):
9747 """__init__(IMP::atom::EzRestraint self, IMP::kernel::Particles ps) -> EzRestraint"""
9748 this = _IMP_atom.new_EzRestraint(*args)
9749 try: self.this.append(this)
9750 except: self.this = this
9751 def get_version_info(self):
9752 """get_version_info(EzRestraint self) -> VersionInfo"""
9753 return _IMP_atom.EzRestraint_get_version_info(self)
9756 """__str__(EzRestraint self) -> std::string"""
9757 return _IMP_atom.EzRestraint___str__(self)
9760 """__repr__(EzRestraint self) -> std::string"""
9761 return _IMP_atom.EzRestraint___repr__(self)
9764 return _object_cast_to_EzRestraint(o)
9765 get_from = staticmethod(get_from)
9767 EzRestraint_swigregister = _IMP_atom.EzRestraint_swigregister
9768 EzRestraint_swigregister(EzRestraint)
9773 create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0,
9774 double volume=-1, bool ismol=True) -> Hierarchy
9775 create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0,
9776 double volume=-1) -> Hierarchy
9777 create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0) -> Hierarchy
9778 create_protein(Model m, std::string name, double target_radius, int number_of_residues) -> Hierarchy
9779 create_protein(Model m, std::string name, double target_radius, IMP::Ints const domain_boundaries) -> Hierarchy
9781 return _IMP_atom.create_protein(*args)
9785 create_simplified_along_backbone(Hierarchy input, int num_res, bool keep_detailed=False) -> Hierarchy
9786 create_simplified_along_backbone(Hierarchy input, int num_res) -> Hierarchy
9787 create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments, bool keep_detailed=False) -> Hierarchy
9788 create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments) -> Hierarchy
9790 return _IMP_atom.create_simplified_along_backbone(*args)
9793 """create_simplified_from_volume(Hierarchy h, double resolution) -> Hierarchy"""
9794 return _IMP_atom.create_simplified_from_volume(*args)
9797 """create_simplified_assembly_from_volume(Hierarchy h, double resolution) -> Hierarchy"""
9798 return _IMP_atom.create_simplified_assembly_from_volume(*args)
9800 def get_residue_indexes(*args):
9801 """get_residue_indexes(Hierarchy h) -> IMP::Ints"""
9802 return _IMP_atom.get_residue_indexes(*args)
9804 def get_residue_type(*args):
9806 get_residue_type(char c) -> ResidueType
9807 get_residue_type(Hierarchy h) -> ResidueType
9809 return _IMP_atom.get_residue_type(*args)
9812 """get_chain_id_char(Hierarchy h) -> char"""
9813 return _IMP_atom.get_chain_id_char(*args)
9815 def get_atom_type(*args):
9816 """get_atom_type(Hierarchy h) -> AtomType"""
9817 return _IMP_atom.get_atom_type(*args)
9819 def get_domain_name(*args):
9820 """get_domain_name(Hierarchy h) -> std::string"""
9821 return _IMP_atom.get_domain_name(*args)
9825 create_excluded_volume_restraint(IMP::atom::Selections const & s) -> Restraint
9826 create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs, double resolution=-1) -> Restraint
9827 create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs) -> Restraint
9829 return _IMP_atom.create_excluded_volume_restraint(*args)
9833 setup_as_approximation(Particle h, IMP::kernel::ParticlesTemp const & other, double resolution=-1)
9834 setup_as_approximation(Particle h, IMP::kernel::ParticlesTemp const & other)
9835 setup_as_approximation(Hierarchy h, double resolution=-1)
9836 setup_as_approximation(Hierarchy h)
9838 return _IMP_atom.setup_as_approximation(*args)
9839 class _HierarchyTreeVertexIndex(object):
9840 """Proxy of C++ IMP::atom::HierarchyTreeVertexIndex class"""
9841 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9842 __repr__ = _swig_repr
9844 """__init__(IMP::atom::HierarchyTreeVertexIndex self) -> _HierarchyTreeVertexIndex"""
9845 this = _IMP_atom.new__HierarchyTreeVertexIndex()
9846 try: self.this.append(this)
9847 except: self.this = this
9848 __swig_destroy__ = _IMP_atom.delete__HierarchyTreeVertexIndex
9849 __del__ =
lambda self :
None;
9850 _HierarchyTreeVertexIndex_swigregister = _IMP_atom._HierarchyTreeVertexIndex_swigregister
9851 _HierarchyTreeVertexIndex_swigregister(_HierarchyTreeVertexIndex)
9854 def show_as_graphviz(*args):
9855 """show_as_graphviz(IMP::atom::HierarchyTree const & name, TextOutput out)"""
9856 return _IMP_atom.show_as_graphviz(*args)
9858 def get_vertex_index(*args):
9859 """get_vertex_index(IMP::atom::HierarchyTree const & g) -> _HierarchyTreeVertexIndex"""
9860 return _IMP_atom.get_vertex_index(*args)
9863 """get_hierarchy_tree(Hierarchy h) -> IMP::atom::HierarchyTree"""
9864 return _IMP_atom.get_hierarchy_tree(*args)
9866 """Proxy of C++ IMP::atom::HierarchyGeometry class"""
9867 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9868 def __init__(self, *args):
9870 __init__(IMP::atom::HierarchyGeometry self, Hierarchy d, double resolution=0) -> HierarchyGeometry
9871 __init__(IMP::atom::HierarchyGeometry self, Hierarchy d) -> HierarchyGeometry
9873 this = _IMP_atom.new_HierarchyGeometry(*args)
9874 try: self.this.append(this)
9875 except: self.this = this
9876 def get_version_info(self):
9877 """get_version_info(HierarchyGeometry self) -> VersionInfo"""
9878 return _IMP_atom.HierarchyGeometry_get_version_info(self)
9881 """__str__(HierarchyGeometry self) -> std::string"""
9882 return _IMP_atom.HierarchyGeometry___str__(self)
9885 """__repr__(HierarchyGeometry self) -> std::string"""
9886 return _IMP_atom.HierarchyGeometry___repr__(self)
9889 return _object_cast_to_HierarchyGeometry(o)
9890 get_from = staticmethod(get_from)
9892 HierarchyGeometry_swigregister = _IMP_atom.HierarchyGeometry_swigregister
9893 HierarchyGeometry_swigregister(HierarchyGeometry)
9896 """Proxy of C++ IMP::atom::HierarchiesGeometry class"""
9897 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9898 def __init__(self, *args):
9900 __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc, double resolution=-1) -> HierarchiesGeometry
9901 __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc) -> HierarchiesGeometry
9903 this = _IMP_atom.new_HierarchiesGeometry(*args)
9904 try: self.this.append(this)
9905 except: self.this = this
9906 def get_version_info(self):
9907 """get_version_info(HierarchiesGeometry self) -> VersionInfo"""
9908 return _IMP_atom.HierarchiesGeometry_get_version_info(self)
9911 """__str__(HierarchiesGeometry self) -> std::string"""
9912 return _IMP_atom.HierarchiesGeometry___str__(self)
9915 """__repr__(HierarchiesGeometry self) -> std::string"""
9916 return _IMP_atom.HierarchiesGeometry___repr__(self)
9919 return _object_cast_to_HierarchiesGeometry(o)
9920 get_from = staticmethod(get_from)
9922 HierarchiesGeometry_swigregister = _IMP_atom.HierarchiesGeometry_swigregister
9923 HierarchiesGeometry_swigregister(HierarchiesGeometry)
9928 transform(Hierarchy h, Transformation3D tr)
9929 transform(Hierarchy h, Transformation3D tr)
9931 return _IMP_atom.transform(*args)
9932 class DopePairScore(_ADopeBase):
9933 """Proxy of C++ IMP::atom::DopePairScore class"""
9934 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9935 def __init__(self, *args):
9937 __init__(IMP::atom::DopePairScore self, double threshold=std::numeric_limits< double >::max()) -> DopePairScore
9938 __init__(IMP::atom::DopePairScore self) -> DopePairScore
9939 __init__(IMP::atom::DopePairScore self, double threshold, TextInput data_file) -> DopePairScore
9941 this = _IMP_atom.new_DopePairScore(*args)
9942 try: self.this.append(this)
9943 except: self.this = this
9945 """__str__(DopePairScore self) -> std::string"""
9946 return _IMP_atom.DopePairScore___str__(self)
9949 """__repr__(DopePairScore self) -> std::string"""
9950 return _IMP_atom.DopePairScore___repr__(self)
9953 return _object_cast_to_DopePairScore(o)
9954 get_from = staticmethod(get_from)
9956 __swig_destroy__ = _IMP_atom.delete_DopePairScore
9957 __del__ =
lambda self :
None;
9958 DopePairScore_swigregister = _IMP_atom.DopePairScore_swigregister
9959 DopePairScore_swigregister(DopePairScore)
9963 """add_dope_score_data(Hierarchy h)"""
9964 return _IMP_atom.add_dope_score_data(*args)
9965 class OrientedSoapPairScore(_OrientedSoapBase):
9966 """Proxy of C++ IMP::atom::OrientedSoapPairScore class"""
9967 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9968 def __init__(self, *args):
9969 """__init__(IMP::atom::OrientedSoapPairScore self, std::string library) -> OrientedSoapPairScore"""
9970 this = _IMP_atom.new_OrientedSoapPairScore(*args)
9971 try: self.this.append(this)
9972 except: self.this = this
9973 def get_pair_filter(self):
9974 """get_pair_filter(OrientedSoapPairScore self) -> SoapPairFilter"""
9975 return _IMP_atom.OrientedSoapPairScore_get_pair_filter(self)
9978 """__str__(OrientedSoapPairScore self) -> std::string"""
9979 return _IMP_atom.OrientedSoapPairScore___str__(self)
9982 """__repr__(OrientedSoapPairScore self) -> std::string"""
9983 return _IMP_atom.OrientedSoapPairScore___repr__(self)
9986 return _object_cast_to_OrientedSoapPairScore(o)
9987 get_from = staticmethod(get_from)
9989 __swig_destroy__ = _IMP_atom.delete_OrientedSoapPairScore
9990 __del__ =
lambda self :
None;
9991 OrientedSoapPairScore_swigregister = _IMP_atom.OrientedSoapPairScore_swigregister
9992 OrientedSoapPairScore_swigregister(OrientedSoapPairScore)
9995 """Proxy of C++ IMP::atom::SameResiduePairFilter class"""
9996 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9998 """__init__(IMP::atom::SameResiduePairFilter self) -> SameResiduePairFilter"""
9999 this = _IMP_atom.new_SameResiduePairFilter()
10000 try: self.this.append(this)
10001 except: self.this = this
10002 def do_get_inputs(self, *args):
10003 """do_get_inputs(SameResiduePairFilter self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
10004 return _IMP_atom.SameResiduePairFilter_do_get_inputs(self, *args)
10006 def get_value(self, *args):
10008 get_value(SameResiduePairFilter self, IMP::kernel::ParticlePair const & a) -> int
10009 get_value(SameResiduePairFilter self, IMP::kernel::ParticlePairsTemp const & o) -> IMP::Ints
10011 return _IMP_atom.SameResiduePairFilter_get_value(self, *args)
10013 def get_value_index(self, *args):
10015 get_value_index(SameResiduePairFilter self, Model m, IMP::kernel::ParticleIndexPair const & p) -> int
10016 get_value_index(SameResiduePairFilter self, Model m, IMP::kernel::ParticleIndexPairs const & o) -> IMP::Ints
10018 return _IMP_atom.SameResiduePairFilter_get_value_index(self, *args)
10020 def get_version_info(self):
10021 """get_version_info(SameResiduePairFilter self) -> VersionInfo"""
10022 return _IMP_atom.SameResiduePairFilter_get_version_info(self)
10025 """__str__(SameResiduePairFilter self) -> std::string"""
10026 return _IMP_atom.SameResiduePairFilter___str__(self)
10028 def __repr__(self):
10029 """__repr__(SameResiduePairFilter self) -> std::string"""
10030 return _IMP_atom.SameResiduePairFilter___repr__(self)
10033 return _object_cast_to_SameResiduePairFilter(o)
10034 get_from = staticmethod(get_from)
10036 SameResiduePairFilter_swigregister = _IMP_atom.SameResiduePairFilter_swigregister
10037 SameResiduePairFilter_swigregister(SameResiduePairFilter)
10040 """Proxy of C++ IMP::atom::RemoveRigidMotionOptimizerState class"""
10041 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10042 def __init__(self, *args):
10043 """__init__(IMP::atom::RemoveRigidMotionOptimizerState self, Model m, _ParticleIndexesAdaptor pis) -> RemoveRigidMotionOptimizerState"""
10044 this = _IMP_atom.new_RemoveRigidMotionOptimizerState(*args)
10045 try: self.this.append(this)
10046 except: self.this = this
10047 def set_particles(self, *args):
10048 """set_particles(RemoveRigidMotionOptimizerState self, IMP::kernel::Particles const & pis)"""
10049 return _IMP_atom.RemoveRigidMotionOptimizerState_set_particles(self, *args)
10051 def remove_rigid_motion(self):
10052 """remove_rigid_motion(RemoveRigidMotionOptimizerState self)"""
10053 return _IMP_atom.RemoveRigidMotionOptimizerState_remove_rigid_motion(self)
10055 def get_version_info(self):
10056 """get_version_info(RemoveRigidMotionOptimizerState self) -> VersionInfo"""
10057 return _IMP_atom.RemoveRigidMotionOptimizerState_get_version_info(self)
10060 """__str__(RemoveRigidMotionOptimizerState self) -> std::string"""
10061 return _IMP_atom.RemoveRigidMotionOptimizerState___str__(self)
10063 def __repr__(self):
10064 """__repr__(RemoveRigidMotionOptimizerState self) -> std::string"""
10065 return _IMP_atom.RemoveRigidMotionOptimizerState___repr__(self)
10068 return _object_cast_to_RemoveRigidMotionOptimizerState(o)
10069 get_from = staticmethod(get_from)
10071 RemoveRigidMotionOptimizerState_swigregister = _IMP_atom.RemoveRigidMotionOptimizerState_swigregister
10072 RemoveRigidMotionOptimizerState_swigregister(RemoveRigidMotionOptimizerState)
10075 """Proxy of C++ IMP::atom::BerendsenThermostatOptimizerState class"""
10076 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10077 def __init__(self, *args):
10078 """__init__(IMP::atom::BerendsenThermostatOptimizerState self, IMP::kernel::Particles const & pis, double temperature, double tau) -> BerendsenThermostatOptimizerState"""
10079 this = _IMP_atom.new_BerendsenThermostatOptimizerState(*args)
10080 try: self.this.append(this)
10081 except: self.this = this
10082 def set_particles(self, *args):
10083 """set_particles(BerendsenThermostatOptimizerState self, IMP::kernel::Particles const & pis)"""
10084 return _IMP_atom.BerendsenThermostatOptimizerState_set_particles(self, *args)
10086 def get_temperature(self):
10087 """get_temperature(BerendsenThermostatOptimizerState self) -> double"""
10088 return _IMP_atom.BerendsenThermostatOptimizerState_get_temperature(self)
10091 """get_tau(BerendsenThermostatOptimizerState self) -> double"""
10092 return _IMP_atom.BerendsenThermostatOptimizerState_get_tau(self)
10094 def set_temperature(self, *args):
10095 """set_temperature(BerendsenThermostatOptimizerState self, double temperature)"""
10096 return _IMP_atom.BerendsenThermostatOptimizerState_set_temperature(self, *args)
10098 def set_tau(self, *args):
10099 """set_tau(BerendsenThermostatOptimizerState self, double tau)"""
10100 return _IMP_atom.BerendsenThermostatOptimizerState_set_tau(self, *args)
10102 def rescale_velocities(self):
10103 """rescale_velocities(BerendsenThermostatOptimizerState self)"""
10104 return _IMP_atom.BerendsenThermostatOptimizerState_rescale_velocities(self)
10106 def get_version_info(self):
10107 """get_version_info(BerendsenThermostatOptimizerState self) -> VersionInfo"""
10108 return _IMP_atom.BerendsenThermostatOptimizerState_get_version_info(self)
10111 """__str__(BerendsenThermostatOptimizerState self) -> std::string"""
10112 return _IMP_atom.BerendsenThermostatOptimizerState___str__(self)
10114 def __repr__(self):
10115 """__repr__(BerendsenThermostatOptimizerState self) -> std::string"""
10116 return _IMP_atom.BerendsenThermostatOptimizerState___repr__(self)
10119 return _object_cast_to_BerendsenThermostatOptimizerState(o)
10120 get_from = staticmethod(get_from)
10122 BerendsenThermostatOptimizerState_swigregister = _IMP_atom.BerendsenThermostatOptimizerState_swigregister
10123 BerendsenThermostatOptimizerState_swigregister(BerendsenThermostatOptimizerState)
10126 """Proxy of C++ IMP::atom::LangevinThermostatOptimizerState class"""
10127 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10128 def __init__(self, *args):
10129 """__init__(IMP::atom::LangevinThermostatOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature, double gamma) -> LangevinThermostatOptimizerState"""
10130 this = _IMP_atom.new_LangevinThermostatOptimizerState(*args)
10131 try: self.this.append(this)
10132 except: self.this = this
10133 def set_particles(self, *args):
10134 """set_particles(LangevinThermostatOptimizerState self, IMP::kernel::Particles const & pis)"""
10135 return _IMP_atom.LangevinThermostatOptimizerState_set_particles(self, *args)
10137 def get_temperature(self):
10138 """get_temperature(LangevinThermostatOptimizerState self) -> double"""
10139 return _IMP_atom.LangevinThermostatOptimizerState_get_temperature(self)
10141 def get_gamma(self):
10142 """get_gamma(LangevinThermostatOptimizerState self) -> double"""
10143 return _IMP_atom.LangevinThermostatOptimizerState_get_gamma(self)
10145 def set_temperature(self, *args):
10146 """set_temperature(LangevinThermostatOptimizerState self, double temperature)"""
10147 return _IMP_atom.LangevinThermostatOptimizerState_set_temperature(self, *args)
10149 def set_gamma(self, *args):
10150 """set_gamma(LangevinThermostatOptimizerState self, double gamma)"""
10151 return _IMP_atom.LangevinThermostatOptimizerState_set_gamma(self, *args)
10153 def rescale_velocities(self):
10154 """rescale_velocities(LangevinThermostatOptimizerState self)"""
10155 return _IMP_atom.LangevinThermostatOptimizerState_rescale_velocities(self)
10157 def get_version_info(self):
10158 """get_version_info(LangevinThermostatOptimizerState self) -> VersionInfo"""
10159 return _IMP_atom.LangevinThermostatOptimizerState_get_version_info(self)
10162 """__str__(LangevinThermostatOptimizerState self) -> std::string"""
10163 return _IMP_atom.LangevinThermostatOptimizerState___str__(self)
10165 def __repr__(self):
10166 """__repr__(LangevinThermostatOptimizerState self) -> std::string"""
10167 return _IMP_atom.LangevinThermostatOptimizerState___repr__(self)
10170 return _object_cast_to_LangevinThermostatOptimizerState(o)
10171 get_from = staticmethod(get_from)
10173 LangevinThermostatOptimizerState_swigregister = _IMP_atom.LangevinThermostatOptimizerState_swigregister
10174 LangevinThermostatOptimizerState_swigregister(LangevinThermostatOptimizerState)
10177 """Proxy of C++ IMP::atom::PDBSelector class"""
10178 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10179 def __init__(self, *args):
10180 """__init__(IMP::atom::PDBSelector self, std::string name) -> PDBSelector"""
10181 if self.__class__ == PDBSelector:
10185 this = _IMP_atom.new_PDBSelector(_self, *args)
10186 try: self.this.append(this)
10187 except: self.this = this
10188 if self.__class__ != PDBSelector:
10190 IMP.base._director_objects.register(self)
10194 def get_is_selected(self, *args):
10195 """get_is_selected(PDBSelector self, std::string const & pdb_line) -> bool"""
10196 return _IMP_atom.PDBSelector_get_is_selected(self, *args)
10198 __swig_destroy__ = _IMP_atom.delete_PDBSelector
10199 __del__ =
lambda self :
None;
10201 """__str__(PDBSelector self) -> std::string"""
10202 return _IMP_atom.PDBSelector___str__(self)
10204 def __repr__(self):
10205 """__repr__(PDBSelector self) -> std::string"""
10206 return _IMP_atom.PDBSelector___repr__(self)
10209 return _object_cast_to_PDBSelector(o)
10210 get_from = staticmethod(get_from)
10212 def get_type_name(self):
10213 return self.__class__.__name__
10214 def do_show(self, out):
10216 def get_version_info(self):
10217 if"IMP::atom" ==
"IMP":
10218 return VersionInfo(
"python",
"0")
10220 return IMP.VersionInfo(
"python",
"0")
10222 return _object_cast_to_PDBSelector(o)
10223 get_from = staticmethod(get_from)
10225 def __disown__(self):
10227 _IMP_atom.disown_PDBSelector(self)
10228 return weakref_proxy(self)
10229 def do_destroy(self):
10230 """do_destroy(PDBSelector self)"""
10231 return _IMP_atom.PDBSelector_do_destroy(self)
10233 PDBSelector_swigregister = _IMP_atom.PDBSelector_swigregister
10234 PDBSelector_swigregister(PDBSelector)
10236 class NonAlternativePDBSelector(PDBSelector):
10237 """Proxy of C++ IMP::atom::NonAlternativePDBSelector class"""
10238 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10239 def __init__(self, name="NonAlternativePDBSelector%1%"):
10241 __init__(IMP::atom::NonAlternativePDBSelector self, std::string name="NonAlternativePDBSelector%1%") -> NonAlternativePDBSelector
10242 __init__(IMP::atom::NonAlternativePDBSelector self) -> NonAlternativePDBSelector
10244 this = _IMP_atom.new_NonAlternativePDBSelector(name)
10245 try: self.this.append(this)
10246 except: self.this = this
10247 def get_version_info(self):
10248 """get_version_info(NonAlternativePDBSelector self) -> VersionInfo"""
10249 return _IMP_atom.NonAlternativePDBSelector_get_version_info(self)
10252 """__str__(NonAlternativePDBSelector self) -> std::string"""
10253 return _IMP_atom.NonAlternativePDBSelector___str__(self)
10255 def __repr__(self):
10256 """__repr__(NonAlternativePDBSelector self) -> std::string"""
10257 return _IMP_atom.NonAlternativePDBSelector___repr__(self)
10260 return _object_cast_to_NonAlternativePDBSelector(o)
10261 get_from = staticmethod(get_from)
10263 NonAlternativePDBSelector_swigregister = _IMP_atom.NonAlternativePDBSelector_swigregister
10264 NonAlternativePDBSelector_swigregister(NonAlternativePDBSelector)
10266 class ATOMPDBSelector(NonAlternativePDBSelector):
10267 """Proxy of C++ IMP::atom::ATOMPDBSelector class"""
10268 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10269 def __init__(self, name="ATOMPDBSelector%1%"):
10271 __init__(IMP::atom::ATOMPDBSelector self, std::string name="ATOMPDBSelector%1%") -> ATOMPDBSelector
10272 __init__(IMP::atom::ATOMPDBSelector self) -> ATOMPDBSelector
10274 this = _IMP_atom.new_ATOMPDBSelector(name)
10275 try: self.this.append(this)
10276 except: self.this = this
10278 """__str__(ATOMPDBSelector self) -> std::string"""
10279 return _IMP_atom.ATOMPDBSelector___str__(self)
10281 def __repr__(self):
10282 """__repr__(ATOMPDBSelector self) -> std::string"""
10283 return _IMP_atom.ATOMPDBSelector___repr__(self)
10286 return _object_cast_to_ATOMPDBSelector(o)
10287 get_from = staticmethod(get_from)
10289 ATOMPDBSelector_swigregister = _IMP_atom.ATOMPDBSelector_swigregister
10290 ATOMPDBSelector_swigregister(ATOMPDBSelector)
10292 class CAlphaPDBSelector(NonAlternativePDBSelector):
10293 """Proxy of C++ IMP::atom::CAlphaPDBSelector class"""
10294 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10295 def __init__(self, name="CAlphaPDBSelector%1%"):
10297 __init__(IMP::atom::CAlphaPDBSelector self, std::string name="CAlphaPDBSelector%1%") -> CAlphaPDBSelector
10298 __init__(IMP::atom::CAlphaPDBSelector self) -> CAlphaPDBSelector
10300 this = _IMP_atom.new_CAlphaPDBSelector(name)
10301 try: self.this.append(this)
10302 except: self.this = this
10304 """__str__(CAlphaPDBSelector self) -> std::string"""
10305 return _IMP_atom.CAlphaPDBSelector___str__(self)
10307 def __repr__(self):
10308 """__repr__(CAlphaPDBSelector self) -> std::string"""
10309 return _IMP_atom.CAlphaPDBSelector___repr__(self)
10312 return _object_cast_to_CAlphaPDBSelector(o)
10313 get_from = staticmethod(get_from)
10315 CAlphaPDBSelector_swigregister = _IMP_atom.CAlphaPDBSelector_swigregister
10316 CAlphaPDBSelector_swigregister(CAlphaPDBSelector)
10318 class CBetaPDBSelector(NonAlternativePDBSelector):
10319 """Proxy of C++ IMP::atom::CBetaPDBSelector class"""
10320 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10321 def __init__(self, name="CBetaPDBSelector%1%"):
10323 __init__(IMP::atom::CBetaPDBSelector self, std::string name="CBetaPDBSelector%1%") -> CBetaPDBSelector
10324 __init__(IMP::atom::CBetaPDBSelector self) -> CBetaPDBSelector
10326 this = _IMP_atom.new_CBetaPDBSelector(name)
10327 try: self.this.append(this)
10328 except: self.this = this
10330 """__str__(CBetaPDBSelector self) -> std::string"""
10331 return _IMP_atom.CBetaPDBSelector___str__(self)
10333 def __repr__(self):
10334 """__repr__(CBetaPDBSelector self) -> std::string"""
10335 return _IMP_atom.CBetaPDBSelector___repr__(self)
10338 return _object_cast_to_CBetaPDBSelector(o)
10339 get_from = staticmethod(get_from)
10341 CBetaPDBSelector_swigregister = _IMP_atom.CBetaPDBSelector_swigregister
10342 CBetaPDBSelector_swigregister(CBetaPDBSelector)
10344 class CPDBSelector(NonAlternativePDBSelector):
10345 """Proxy of C++ IMP::atom::CPDBSelector class"""
10346 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10347 def __init__(self, name="CPDBSelector%1%"):
10349 __init__(IMP::atom::CPDBSelector self, std::string name="CPDBSelector%1%") -> CPDBSelector
10350 __init__(IMP::atom::CPDBSelector self) -> CPDBSelector
10352 this = _IMP_atom.new_CPDBSelector(name)
10353 try: self.this.append(this)
10354 except: self.this = this
10356 """__str__(CPDBSelector self) -> std::string"""
10357 return _IMP_atom.CPDBSelector___str__(self)
10359 def __repr__(self):
10360 """__repr__(CPDBSelector self) -> std::string"""
10361 return _IMP_atom.CPDBSelector___repr__(self)
10364 return _object_cast_to_CPDBSelector(o)
10365 get_from = staticmethod(get_from)
10367 CPDBSelector_swigregister = _IMP_atom.CPDBSelector_swigregister
10368 CPDBSelector_swigregister(CPDBSelector)
10370 class NPDBSelector(NonAlternativePDBSelector):
10371 """Proxy of C++ IMP::atom::NPDBSelector class"""
10372 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10373 def __init__(self, name="NPDBSelector%1%"):
10375 __init__(IMP::atom::NPDBSelector self, std::string name="NPDBSelector%1%") -> NPDBSelector
10376 __init__(IMP::atom::NPDBSelector self) -> NPDBSelector
10378 this = _IMP_atom.new_NPDBSelector(name)
10379 try: self.this.append(this)
10380 except: self.this = this
10382 """__str__(NPDBSelector self) -> std::string"""
10383 return _IMP_atom.NPDBSelector___str__(self)
10385 def __repr__(self):
10386 """__repr__(NPDBSelector self) -> std::string"""
10387 return _IMP_atom.NPDBSelector___repr__(self)
10390 return _object_cast_to_NPDBSelector(o)
10391 get_from = staticmethod(get_from)
10393 NPDBSelector_swigregister = _IMP_atom.NPDBSelector_swigregister
10394 NPDBSelector_swigregister(NPDBSelector)
10396 class AllPDBSelector(PDBSelector):
10397 """Proxy of C++ IMP::atom::AllPDBSelector class"""
10398 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10399 def __init__(self, name="AllPDBSelector%1%"):
10401 __init__(IMP::atom::AllPDBSelector self, std::string name="AllPDBSelector%1%") -> AllPDBSelector
10402 __init__(IMP::atom::AllPDBSelector self) -> AllPDBSelector
10404 this = _IMP_atom.new_AllPDBSelector(name)
10405 try: self.this.append(this)
10406 except: self.this = this
10407 def get_version_info(self):
10408 """get_version_info(AllPDBSelector self) -> VersionInfo"""
10409 return _IMP_atom.AllPDBSelector_get_version_info(self)
10412 """__str__(AllPDBSelector self) -> std::string"""
10413 return _IMP_atom.AllPDBSelector___str__(self)
10415 def __repr__(self):
10416 """__repr__(AllPDBSelector self) -> std::string"""
10417 return _IMP_atom.AllPDBSelector___repr__(self)
10420 return _object_cast_to_AllPDBSelector(o)
10421 get_from = staticmethod(get_from)
10423 AllPDBSelector_swigregister = _IMP_atom.AllPDBSelector_swigregister
10424 AllPDBSelector_swigregister(AllPDBSelector)
10426 class ChainPDBSelector(NonAlternativePDBSelector):
10427 """Proxy of C++ IMP::atom::ChainPDBSelector class"""
10428 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10429 def __init__(self, *args):
10431 __init__(IMP::atom::ChainPDBSelector self, std::string const & chains, std::string name="ChainPDBSelector%1%") -> ChainPDBSelector
10432 __init__(IMP::atom::ChainPDBSelector self, std::string const & chains) -> ChainPDBSelector
10434 this = _IMP_atom.new_ChainPDBSelector(*args)
10435 try: self.this.append(this)
10436 except: self.this = this
10438 """__str__(ChainPDBSelector self) -> std::string"""
10439 return _IMP_atom.ChainPDBSelector___str__(self)
10441 def __repr__(self):
10442 """__repr__(ChainPDBSelector self) -> std::string"""
10443 return _IMP_atom.ChainPDBSelector___repr__(self)
10446 return _object_cast_to_ChainPDBSelector(o)
10447 get_from = staticmethod(get_from)
10449 ChainPDBSelector_swigregister = _IMP_atom.ChainPDBSelector_swigregister
10450 ChainPDBSelector_swigregister(ChainPDBSelector)
10452 class WaterPDBSelector(NonAlternativePDBSelector):
10453 """Proxy of C++ IMP::atom::WaterPDBSelector class"""
10454 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10455 def __init__(self, name="WaterPDBSelector%1%"):
10457 __init__(IMP::atom::WaterPDBSelector self, std::string name="WaterPDBSelector%1%") -> WaterPDBSelector
10458 __init__(IMP::atom::WaterPDBSelector self) -> WaterPDBSelector
10460 this = _IMP_atom.new_WaterPDBSelector(name)
10461 try: self.this.append(this)
10462 except: self.this = this
10464 """__str__(WaterPDBSelector self) -> std::string"""
10465 return _IMP_atom.WaterPDBSelector___str__(self)
10467 def __repr__(self):
10468 """__repr__(WaterPDBSelector self) -> std::string"""
10469 return _IMP_atom.WaterPDBSelector___repr__(self)
10472 return _object_cast_to_WaterPDBSelector(o)
10473 get_from = staticmethod(get_from)
10475 WaterPDBSelector_swigregister = _IMP_atom.WaterPDBSelector_swigregister
10476 WaterPDBSelector_swigregister(WaterPDBSelector)
10478 class HydrogenPDBSelector(NonAlternativePDBSelector):
10479 """Proxy of C++ IMP::atom::HydrogenPDBSelector class"""
10480 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10481 def __init__(self, name="HydrogenPDBSelector%1%"):
10483 __init__(IMP::atom::HydrogenPDBSelector self, std::string name="HydrogenPDBSelector%1%") -> HydrogenPDBSelector
10484 __init__(IMP::atom::HydrogenPDBSelector self) -> HydrogenPDBSelector
10486 this = _IMP_atom.new_HydrogenPDBSelector(name)
10487 try: self.this.append(this)
10488 except: self.this = this
10490 """__str__(HydrogenPDBSelector self) -> std::string"""
10491 return _IMP_atom.HydrogenPDBSelector___str__(self)
10493 def __repr__(self):
10494 """__repr__(HydrogenPDBSelector self) -> std::string"""
10495 return _IMP_atom.HydrogenPDBSelector___repr__(self)
10498 return _object_cast_to_HydrogenPDBSelector(o)
10499 get_from = staticmethod(get_from)
10501 HydrogenPDBSelector_swigregister = _IMP_atom.HydrogenPDBSelector_swigregister
10502 HydrogenPDBSelector_swigregister(HydrogenPDBSelector)
10504 class NonWaterNonHydrogenPDBSelector(NonAlternativePDBSelector):
10505 """Proxy of C++ IMP::atom::NonWaterNonHydrogenPDBSelector class"""
10506 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10507 def __init__(self, *args):
10509 __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self, std::string name) -> NonWaterNonHydrogenPDBSelector
10510 __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self) -> NonWaterNonHydrogenPDBSelector
10512 this = _IMP_atom.new_NonWaterNonHydrogenPDBSelector(*args)
10513 try: self.this.append(this)
10514 except: self.this = this
10516 """__str__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
10517 return _IMP_atom.NonWaterNonHydrogenPDBSelector___str__(self)
10519 def __repr__(self):
10520 """__repr__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
10521 return _IMP_atom.NonWaterNonHydrogenPDBSelector___repr__(self)
10524 return _object_cast_to_NonWaterNonHydrogenPDBSelector(o)
10525 get_from = staticmethod(get_from)
10527 NonWaterNonHydrogenPDBSelector_swigregister = _IMP_atom.NonWaterNonHydrogenPDBSelector_swigregister
10528 NonWaterNonHydrogenPDBSelector_swigregister(NonWaterNonHydrogenPDBSelector)
10530 class NonWaterPDBSelector(NonAlternativePDBSelector):
10531 """Proxy of C++ IMP::atom::NonWaterPDBSelector class"""
10532 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10533 def __init__(self, *args):
10535 __init__(IMP::atom::NonWaterPDBSelector self, std::string name) -> NonWaterPDBSelector
10536 __init__(IMP::atom::NonWaterPDBSelector self) -> NonWaterPDBSelector
10538 this = _IMP_atom.new_NonWaterPDBSelector(*args)
10539 try: self.this.append(this)
10540 except: self.this = this
10542 """__str__(NonWaterPDBSelector self) -> std::string"""
10543 return _IMP_atom.NonWaterPDBSelector___str__(self)
10545 def __repr__(self):
10546 """__repr__(NonWaterPDBSelector self) -> std::string"""
10547 return _IMP_atom.NonWaterPDBSelector___repr__(self)
10550 return _object_cast_to_NonWaterPDBSelector(o)
10551 get_from = staticmethod(get_from)
10553 NonWaterPDBSelector_swigregister = _IMP_atom.NonWaterPDBSelector_swigregister
10554 NonWaterPDBSelector_swigregister(NonWaterPDBSelector)
10556 class BackbonePDBSelector(NonWaterNonHydrogenPDBSelector):
10557 """Proxy of C++ IMP::atom::BackbonePDBSelector class"""
10558 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10559 def __init__(self, name="BackbonePDBSelector%1%"):
10561 __init__(IMP::atom::BackbonePDBSelector self, std::string name="BackbonePDBSelector%1%") -> BackbonePDBSelector
10562 __init__(IMP::atom::BackbonePDBSelector self) -> BackbonePDBSelector
10564 this = _IMP_atom.new_BackbonePDBSelector(name)
10565 try: self.this.append(this)
10566 except: self.this = this
10568 """__str__(BackbonePDBSelector self) -> std::string"""
10569 return _IMP_atom.BackbonePDBSelector___str__(self)
10571 def __repr__(self):
10572 """__repr__(BackbonePDBSelector self) -> std::string"""
10573 return _IMP_atom.BackbonePDBSelector___repr__(self)
10576 return _object_cast_to_BackbonePDBSelector(o)
10577 get_from = staticmethod(get_from)
10579 BackbonePDBSelector_swigregister = _IMP_atom.BackbonePDBSelector_swigregister
10580 BackbonePDBSelector_swigregister(BackbonePDBSelector)
10582 class PPDBSelector(NonAlternativePDBSelector):
10583 """Proxy of C++ IMP::atom::PPDBSelector class"""
10584 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10585 def __init__(self, name="PPDBSelector%1%"):
10587 __init__(IMP::atom::PPDBSelector self, std::string name="PPDBSelector%1%") -> PPDBSelector
10588 __init__(IMP::atom::PPDBSelector self) -> PPDBSelector
10590 this = _IMP_atom.new_PPDBSelector(name)
10591 try: self.this.append(this)
10592 except: self.this = this
10594 """__str__(PPDBSelector self) -> std::string"""
10595 return _IMP_atom.PPDBSelector___str__(self)
10597 def __repr__(self):
10598 """__repr__(PPDBSelector self) -> std::string"""
10599 return _IMP_atom.PPDBSelector___repr__(self)
10602 return _object_cast_to_PPDBSelector(o)
10603 get_from = staticmethod(get_from)
10605 PPDBSelector_swigregister = _IMP_atom.PPDBSelector_swigregister
10606 PPDBSelector_swigregister(PPDBSelector)
10608 class AndPDBSelector(PDBSelector):
10609 """Proxy of C++ IMP::atom::AndPDBSelector class"""
10610 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10611 def get_version_info(self):
10612 """get_version_info(AndPDBSelector self) -> VersionInfo"""
10613 return _IMP_atom.AndPDBSelector_get_version_info(self)
10615 def __init__(self, *args):
10616 """__init__(IMP::atom::AndPDBSelector self, PDBSelector a, PDBSelector b) -> AndPDBSelector"""
10617 this = _IMP_atom.new_AndPDBSelector(*args)
10618 try: self.this.append(this)
10619 except: self.this = this
10621 """__str__(AndPDBSelector self) -> std::string"""
10622 return _IMP_atom.AndPDBSelector___str__(self)
10624 def __repr__(self):
10625 """__repr__(AndPDBSelector self) -> std::string"""
10626 return _IMP_atom.AndPDBSelector___repr__(self)
10629 return _object_cast_to_AndPDBSelector(o)
10630 get_from = staticmethod(get_from)
10632 AndPDBSelector_swigregister = _IMP_atom.AndPDBSelector_swigregister
10633 AndPDBSelector_swigregister(AndPDBSelector)
10635 class OrPDBSelector(PDBSelector):
10636 """Proxy of C++ IMP::atom::OrPDBSelector class"""
10637 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10638 def get_version_info(self):
10639 """get_version_info(OrPDBSelector self) -> VersionInfo"""
10640 return _IMP_atom.OrPDBSelector_get_version_info(self)
10642 def __init__(self, *args):
10643 """__init__(IMP::atom::OrPDBSelector self, PDBSelector a, PDBSelector b) -> OrPDBSelector"""
10644 this = _IMP_atom.new_OrPDBSelector(*args)
10645 try: self.this.append(this)
10646 except: self.this = this
10648 """__str__(OrPDBSelector self) -> std::string"""
10649 return _IMP_atom.OrPDBSelector___str__(self)
10651 def __repr__(self):
10652 """__repr__(OrPDBSelector self) -> std::string"""
10653 return _IMP_atom.OrPDBSelector___repr__(self)
10656 return _object_cast_to_OrPDBSelector(o)
10657 get_from = staticmethod(get_from)
10659 OrPDBSelector_swigregister = _IMP_atom.OrPDBSelector_swigregister
10660 OrPDBSelector_swigregister(OrPDBSelector)
10662 class NotPDBSelector(PDBSelector):
10663 """Proxy of C++ IMP::atom::NotPDBSelector class"""
10664 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10665 def get_version_info(self):
10666 """get_version_info(NotPDBSelector self) -> VersionInfo"""
10667 return _IMP_atom.NotPDBSelector_get_version_info(self)
10669 def __init__(self, *args):
10670 """__init__(IMP::atom::NotPDBSelector self, PDBSelector a) -> NotPDBSelector"""
10671 this = _IMP_atom.new_NotPDBSelector(*args)
10672 try: self.this.append(this)
10673 except: self.this = this
10675 """__str__(NotPDBSelector self) -> std::string"""
10676 return _IMP_atom.NotPDBSelector___str__(self)
10678 def __repr__(self):
10679 """__repr__(NotPDBSelector self) -> std::string"""
10680 return _IMP_atom.NotPDBSelector___repr__(self)
10683 return _object_cast_to_NotPDBSelector(o)
10684 get_from = staticmethod(get_from)
10686 NotPDBSelector_swigregister = _IMP_atom.NotPDBSelector_swigregister
10687 NotPDBSelector_swigregister(NotPDBSelector)
10690 def get_default_pdb_selector():
10691 """get_default_pdb_selector() -> PDBSelector"""
10692 return _IMP_atom.get_default_pdb_selector()
10696 read_pdb(TextInput input, Model model, PDBSelector selector=IMP::atom::get_default_pdb_selector(),
10697 bool select_first_model=True, bool no_radii=False) -> Hierarchy
10698 read_pdb(TextInput input, Model model, PDBSelector selector=IMP::atom::get_default_pdb_selector(),
10699 bool select_first_model=True) -> Hierarchy
10700 read_pdb(TextInput input, Model model, PDBSelector selector=IMP::atom::get_default_pdb_selector()) -> Hierarchy
10701 read_pdb(TextInput input, Model model) -> Hierarchy
10702 read_pdb(TextInput input, int model, Hierarchy h)
10704 return _IMP_atom.read_pdb(*args)
10708 read_multimodel_pdb(TextInput input, Model model, PDBSelector selector=IMP::atom::get_default_pdb_selector(),
10709 bool noradii=False) -> IMP::atom::Hierarchies
10710 read_multimodel_pdb(TextInput input, Model model, PDBSelector selector=IMP::atom::get_default_pdb_selector()) -> IMP::atom::Hierarchies
10711 read_multimodel_pdb(TextInput input, Model model) -> IMP::atom::Hierarchies
10713 return _IMP_atom.read_multimodel_pdb(*args)
10717 write_pdb(Selection mhd, TextOutput out, unsigned int model=1)
10718 write_pdb(Selection mhd, TextOutput out)
10720 return _IMP_atom.write_pdb(*args)
10724 write_pdb_of_c_alphas(Selection mhd, TextOutput out, unsigned int model=1)
10725 write_pdb_of_c_alphas(Selection mhd, TextOutput out)
10727 return _IMP_atom.write_pdb_of_c_alphas(*args)
10730 """write_multimodel_pdb(IMP::atom::Hierarchies const & mhd, TextOutput out)"""
10731 return _IMP_atom.write_multimodel_pdb(*args)
10733 def get_pdb_string(*args):
10735 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA, ResidueType rt=ALA, char chain=' ',
10736 int res_index=1, char res_icode=' ', double occpancy=1.00, double tempFactor=0.00,
10737 IMP::atom::Element e=C) -> std::string
10738 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA, ResidueType rt=ALA, char chain=' ',
10739 int res_index=1, char res_icode=' ', double occpancy=1.00, double tempFactor=0.00) -> std::string
10740 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA, ResidueType rt=ALA, char chain=' ',
10741 int res_index=1, char res_icode=' ', double occpancy=1.00) -> std::string
10742 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA, ResidueType rt=ALA, char chain=' ',
10743 int res_index=1, char res_icode=' ') -> std::string
10744 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA, ResidueType rt=ALA, char chain=' ',
10745 int res_index=1) -> std::string
10746 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA, ResidueType rt=ALA, char chain=' ') -> std::string
10747 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA, ResidueType rt=ALA) -> std::string
10748 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA) -> std::string
10749 get_pdb_string(Vector3D v, int index=-1) -> std::string
10750 get_pdb_string(Vector3D v) -> std::string
10752 return _IMP_atom.get_pdb_string(*args)
10754 def get_pdb_conect_record_string(*args):
10755 """get_pdb_conect_record_string(int arg1, int arg2) -> std::string"""
10756 return _IMP_atom.get_pdb_conect_record_string(*args)
10758 """Proxy of C++ IMP::atom::WritePDBOptimizerState class"""
10759 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10760 def __init__(self, *args):
10762 __init__(IMP::atom::WritePDBOptimizerState self, Model m, _ParticleIndexesAdaptor pis, std::string filename) -> WritePDBOptimizerState
10763 __init__(IMP::atom::WritePDBOptimizerState self, IMP::atom::Hierarchies const mh, std::string filename) -> WritePDBOptimizerState
10765 this = _IMP_atom.new_WritePDBOptimizerState(*args)
10766 try: self.this.append(this)
10767 except: self.this = this
10768 def get_version_info(self):
10769 """get_version_info(WritePDBOptimizerState self) -> VersionInfo"""
10770 return _IMP_atom.WritePDBOptimizerState_get_version_info(self)
10773 """__str__(WritePDBOptimizerState self) -> std::string"""
10774 return _IMP_atom.WritePDBOptimizerState___str__(self)
10776 def __repr__(self):
10777 """__repr__(WritePDBOptimizerState self) -> std::string"""
10778 return _IMP_atom.WritePDBOptimizerState___repr__(self)
10781 return _object_cast_to_WritePDBOptimizerState(o)
10782 get_from = staticmethod(get_from)
10784 WritePDBOptimizerState_swigregister = _IMP_atom.WritePDBOptimizerState_swigregister
10785 WritePDBOptimizerState_swigregister(WritePDBOptimizerState)
10789 """get_kt(double T) -> double"""
10790 return _IMP_atom.get_kt(*args)
10794 show_molecular_hierarchy(Hierarchy h, _ostream out=std::cout) -> _ostream
10795 show_molecular_hierarchy(Hierarchy h) -> _ostream
10797 return _IMP_atom.show_molecular_hierarchy(*args)
10798 class CHARMMBond(object):
10799 """Proxy of C++ IMP::atom::CHARMMConnection<(2)> class"""
10800 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10801 __repr__ = _swig_repr
10802 def __init__(self, *args):
10803 """__init__(IMP::atom::CHARMMConnection<(2)> self, IMP::Strings const & atoms) -> CHARMMBond"""
10804 this = _IMP_atom.new_CHARMMBond(*args)
10805 try: self.this.append(this)
10806 except: self.this = this
10807 def get_endpoint(self, *args):
10808 """get_endpoint(CHARMMBond self, unsigned int i) -> CHARMMBondEndpoint"""
10809 return _IMP_atom.CHARMMBond_get_endpoint(self, *args)
10811 def get_contains_atom(self, *args):
10812 """get_contains_atom(CHARMMBond self, std::string name) -> bool"""
10813 return _IMP_atom.CHARMMBond_get_contains_atom(self, *args)
10815 def show(self, *args):
10817 show(CHARMMBond self, _ostream out=std::cout)
10818 show(CHARMMBond self)
10820 return _IMP_atom.CHARMMBond_show(self, *args)
10822 __swig_destroy__ = _IMP_atom.delete_CHARMMBond
10823 __del__ =
lambda self :
None;
10824 CHARMMBond_swigregister = _IMP_atom.CHARMMBond_swigregister
10825 CHARMMBond_swigregister(CHARMMBond)
10827 class CHARMMAngle(object):
10828 """Proxy of C++ IMP::atom::CHARMMConnection<(3)> class"""
10829 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10830 __repr__ = _swig_repr
10831 def __init__(self, *args):
10832 """__init__(IMP::atom::CHARMMConnection<(3)> self, IMP::Strings const & atoms) -> CHARMMAngle"""
10833 this = _IMP_atom.new_CHARMMAngle(*args)
10834 try: self.this.append(this)
10835 except: self.this = this
10836 def get_endpoint(self, *args):
10837 """get_endpoint(CHARMMAngle self, unsigned int i) -> CHARMMBondEndpoint"""
10838 return _IMP_atom.CHARMMAngle_get_endpoint(self, *args)
10840 def get_contains_atom(self, *args):
10841 """get_contains_atom(CHARMMAngle self, std::string name) -> bool"""
10842 return _IMP_atom.CHARMMAngle_get_contains_atom(self, *args)
10844 def show(self, *args):
10846 show(CHARMMAngle self, _ostream out=std::cout)
10847 show(CHARMMAngle self)
10849 return _IMP_atom.CHARMMAngle_show(self, *args)
10851 __swig_destroy__ = _IMP_atom.delete_CHARMMAngle
10852 __del__ =
lambda self :
None;
10853 CHARMMAngle_swigregister = _IMP_atom.CHARMMAngle_swigregister
10854 CHARMMAngle_swigregister(CHARMMAngle)
10857 def _get_native_overlap_cpp(*args):
10859 _get_native_overlap_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m2,
10860 double threshold) -> double
10862 return _IMP_atom._get_native_overlap_cpp(*args)
10864 def _get_drmsd_cpp(*args):
10865 """_get_drmsd_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m0, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1) -> double"""
10866 return _IMP_atom._get_drmsd_cpp(*args)
10868 def _get_drmsd_Q_cpp(*args):
10870 _get_drmsd_Q_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m0, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1,
10871 double threshold) -> double
10873 return _IMP_atom._get_drmsd_Q_cpp(*args)
10875 def _get_drms_cpp(*args):
10876 """_get_drms_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m2) -> double"""
10877 return _IMP_atom._get_drms_cpp(*args)
10879 def _get_rigid_bodies_drms_cpp(*args):
10881 _get_rigid_bodies_drms_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m2,
10882 IMP::IntRanges const & ranges) -> double
10884 return _IMP_atom._get_rigid_bodies_drms_cpp(*args)
10886 va= [IMP.algebra.get_vector(x)
for x
in a]
10887 vb= [IMP.algebra.get_vector(x)
for x
in b]
10888 return _get_native_overlap_cpp(va, vb, d)
10891 va= [IMP.algebra.get_vector(x)
for x
in a]
10892 vb= [IMP.algebra.get_vector(x)
for x
in b]
10893 return _get_drmsd_cpp(va, vb)
10896 va= [IMP.algebra.get_vector(x)
for x
in a]
10897 vb= [IMP.algebra.get_vector(x)
for x
in b]
10898 return _get_drms_cpp(va, vb)
10901 va= [IMP.algebra.get_vector(x)
for x
in a]
10902 vb= [IMP.algebra.get_vector(x)
for x
in b]
10903 return _get_drmsd_Q_cpp(va, vb, t)
10906 va= [IMP.algebra.get_vector(x)
for x
in a]
10907 vb= [IMP.algebra.get_vector(x)
for x
in b]
10909 return _get_rigid_bodies_drms_cpp(va, vb, ranges)
10913 def get_module_version():
10914 """get_module_version() -> std::string const"""
10915 return _IMP_atom.get_module_version()
10918 """get_example_path(std::string fname) -> std::string"""
10919 return _IMP_atom.get_example_path(*args)
10922 """get_data_path(std::string fname) -> std::string"""
10923 return _IMP_atom.get_data_path(*args)
10924 from .
import _version_check
10925 _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_kt(double T)
Return kT for a given temperature.
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)
Compares the secondary structure probabilities of two residues.
double get_rigid_bodies_drms(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2, const IMP::IntRanges &ranges)
Hierarchies read_multimodel_pdb(base::TextInput input, kernel::Model *model, PDBSelector *selector=get_default_pdb_selector())
Chain get_chain(Hierarchy h)
Atoms get_phi_dihedral_atoms(Residue rd)
Return the atoms comprising the phi dihedral.
void write_pdb(const Selection &mhd, base::TextOutput out, unsigned int model=1)
void show_molecular_hierarchy(Hierarchy h)
Print out the molecular hierarchy.
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)
Hierarchy create_simplified_from_volume(Hierarchy h, double resolution)
void setup_as_approximation(kernel::Particle *h, const kernel::ParticlesTemp &other)
double get_native_overlap(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2, double threshold)
Computes the native overlap between two sets of 3D points.
Various classes to hold sets of particles.
The base class for geometry.
IMP::core::RigidBody create_compatible_rigid_body(Hierarchy h, Hierarchy reference)
Rigidify a molecule or collection of molecules.
Hierarchy create_simplified_along_backbone(Hierarchy input, int num_res, bool keep_detailed=false)
Hierarchy create_clone(Hierarchy d)
Clone the Hierarchy.
double get_drmsd(const Vector3DsOrXYZs0 &m0, const Vector3DsOrXYZs1 &m1)
Calculate distance 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)
double get_mass(ResidueType c)
Get the mass from the residue type.
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.
Make CGAL functionality available to IMP.
double get_resolution(kernel::Model *m, kernel::ParticleIndex pi)
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.
std::string get_example_path(std::string file_name)
Return the path to installed example data for this module.
Low level functionality (logging, error handling, profiling, command line flags etc) that is used by ...
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 two particles.
HierarchyTree get_hierarchy_tree(Hierarchy h)
Get a graph for the passed Hierarchy.
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)
Get the 1-letter amino acid code from the residue type.
Atom get_atom(Residue rd, AtomType at)
Return a particle atom from the residue.
Composable functors to implement scores via compile-time composition.
A base class for modifiers of kernel::ParticlesTemp.
kernel::Restraint * create_connectivity_restraint(const Selections &s, double k, std::string name="Connectivity%1%")
Create a restraint connecting the selections.
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)
Abstract class for scoring object(s) of type ParticlePair.
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)
Transform a hierarchy. This is aware of rigid bodies.
core::XYZR create_cover(const Selection &s, std::string name=std::string())
double get_volume_from_mass(double m, ProteinDensityReference ref=ALBER)
Estimate the volume of a protein from its mass.
Atoms get_psi_dihedral_atoms(Residue rd)
Return the atoms comprising the psi dihedral.
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)
Base functionality and abstract base classes for representation, scoring and sampling.
std::string show_graphviz(Graph g)
double get_rmsd(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2)
Hierarchy get_previous_residue(Residue rd)
Return the residue from the same chain with one lower index.
A restraint is a term in an IMP ScoringFunction.
double get_molarity(double n, double volume)
boost::graph HierarchyTree
A graph for representing a Hierarchy so you can view it nicely.
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 ligand hierarchy as a mol2 file.
Abstract predicate function.
int get_state_index(Hierarchy h)
Walk up the hierarchy to find the current state.
std::string get_data_path(std::string file_name)
Return the full path to installed data.
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%")
Create a restraint connecting the selection.
void destroy(Hierarchy d)
Delete the Hierarchy.
void add_protein_ligand_score_data(Hierarchy h)
std::string get_molecule_name(Hierarchy h)
SecondaryStructureResidue setup_coarse_secondary_structure_residue(const kernel::Particles &ssr_ps, kernel::Model *mdl, bool winner_takes_all_per_res=false)
Coarsen some SecondaryStructureResidues.
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.
Basic functionality that is expected to be used by a wide variety of IMP users.
General purpose algebraic and geometric methods that are expected to be used by a wide variety of IMP...
void show(Hierarchy h, std::ostream &out=std::cout)
Print out a molecular hierarchy.
Abstract class for scoring object(s) of type Particle.
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)
Hierarchy create_protein(kernel::Model *m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0, double volume=-1)
Create a coarse grained molecule.
void add_dope_score_data(atom::Hierarchy h)
Bond get_bond(Bonded a, Bonded b)
Get the bond between two particles.
base::Vector< VectorD< D > > get_vertices(const BoundingBoxD< D > &bb)
Return a list of the 2^D bounding points for the bounding box.
FloatPair get_placement_score(const core::XYZs &source, const core::XYZs &target)
Measure the difference between two placements of the same set of points.
int get_copy_index(Hierarchy h)
Walk up the hierarchy to find the current copy index.
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)
double get_surface_area(const Geometry &)
Compute the surface area of any volumetric object.
double get_rmsd_transforming_first(const Transformation3D &tr, const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2)
Calculate the root mean square deviation between two sets of 3D points.
char get_chain_id_char(Hierarchy h)
void add_particle(RMF::FileHandle fh, kernel::Particle *hs)
Hierarchy create_simplified_assembly_from_volume(Hierarchy h, double resolution)
CheckLevel get_check_level()
Get the current audit mode.
Output IMP model data in various file formats.
std::string get_chain_id(Hierarchy h)
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()
double get_drmsd_Q(const Vector3DsOrXYZs0 &m0, const Vector3DsOrXYZs1 &m1, double threshold)
DensityMap * get_segment(DensityMap *map_to_segment, int nx_start, int nx_end, int ny_start, int ny_end, int nz_start, int nz_end)
Get a segment of the map according to xyz indexes.
Applies a PairScore to each Pair in a list.
Hierarchy get_next_residue(Residue rd)
Return the residue from the same chain with one higher index.
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)
A decorator for a particle with x,y,z coordinates and a radius.