11 from sys
import version_info
12 if version_info >= (2,6,0):
13 def swig_import_helper():
14 from os.path
import dirname
18 fp, pathname, description = imp.find_module(
'_IMP_atom', [dirname(__file__)])
24 _mod = imp.load_module(
'_IMP_atom', fp, pathname, description)
28 _IMP_atom = swig_import_helper()
29 del swig_import_helper
34 _swig_property = property
37 def _swig_setattr_nondynamic(self,class_type,name,value,static=1):
38 if (name ==
"thisown"):
return self.this.own(value)
40 if type(value).__name__ ==
'SwigPyObject':
41 self.__dict__[name] = value
43 method = class_type.__swig_setmethods__.get(name,
None)
44 if method:
return method(self,value)
46 self.__dict__[name] = value
48 raise AttributeError(
"You cannot add attributes to %s" % self)
50 def _swig_setattr(self,class_type,name,value):
51 return _swig_setattr_nondynamic(self,class_type,name,value,0)
53 def _swig_getattr(self,class_type,name):
54 if (name ==
"thisown"):
return self.this.own()
55 method = class_type.__swig_getmethods__.get(name,
None)
56 if method:
return method(self)
57 raise AttributeError(name)
60 try: strthis =
"proxy of " + self.this.__repr__()
62 return "<%s.%s; %s >" % (self.__class__.__module__, self.__class__.__name__, strthis,)
67 except AttributeError:
74 weakref_proxy = weakref.proxy
76 weakref_proxy =
lambda x: x
79 class IMP_ATOM_SwigPyIterator(_object):
80 """Proxy of C++ swig::IMP_ATOM_SwigPyIterator class"""
81 __swig_setmethods__ = {}
82 __setattr__ =
lambda self, name, value: _swig_setattr(self, IMP_ATOM_SwigPyIterator, name, value)
83 __swig_getmethods__ = {}
84 __getattr__ =
lambda self, name: _swig_getattr(self, IMP_ATOM_SwigPyIterator, name)
85 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined - class is abstract")
87 __swig_destroy__ = _IMP_atom.delete_IMP_ATOM_SwigPyIterator
88 __del__ =
lambda self :
None;
90 """value(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
91 return _IMP_atom.IMP_ATOM_SwigPyIterator_value(self)
95 incr(IMP_ATOM_SwigPyIterator self, size_t n=1) -> IMP_ATOM_SwigPyIterator
96 incr(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator
98 return _IMP_atom.IMP_ATOM_SwigPyIterator_incr(self, n)
102 decr(IMP_ATOM_SwigPyIterator self, size_t n=1) -> IMP_ATOM_SwigPyIterator
103 decr(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator
105 return _IMP_atom.IMP_ATOM_SwigPyIterator_decr(self, n)
107 def distance(self, *args):
108 """distance(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> ptrdiff_t"""
109 return _IMP_atom.IMP_ATOM_SwigPyIterator_distance(self, *args)
111 def equal(self, *args):
112 """equal(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
113 return _IMP_atom.IMP_ATOM_SwigPyIterator_equal(self, *args)
116 """copy(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator"""
117 return _IMP_atom.IMP_ATOM_SwigPyIterator_copy(self)
120 """next(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
121 return _IMP_atom.IMP_ATOM_SwigPyIterator_next(self)
124 """__next__(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
125 return _IMP_atom.IMP_ATOM_SwigPyIterator___next__(self)
128 """previous(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
129 return _IMP_atom.IMP_ATOM_SwigPyIterator_previous(self)
131 def advance(self, *args):
132 """advance(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
133 return _IMP_atom.IMP_ATOM_SwigPyIterator_advance(self, *args)
135 def __eq__(self, *args):
136 """__eq__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
137 return _IMP_atom.IMP_ATOM_SwigPyIterator___eq__(self, *args)
139 def __ne__(self, *args):
140 """__ne__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
141 return _IMP_atom.IMP_ATOM_SwigPyIterator___ne__(self, *args)
143 def __iadd__(self, *args):
144 """__iadd__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
145 return _IMP_atom.IMP_ATOM_SwigPyIterator___iadd__(self, *args)
147 def __isub__(self, *args):
148 """__isub__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
149 return _IMP_atom.IMP_ATOM_SwigPyIterator___isub__(self, *args)
151 def __add__(self, *args):
152 """__add__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
153 return _IMP_atom.IMP_ATOM_SwigPyIterator___add__(self, *args)
155 def __sub__(self, *args):
157 __sub__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator
158 __sub__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> ptrdiff_t
160 return _IMP_atom.IMP_ATOM_SwigPyIterator___sub__(self, *args)
162 def __iter__(self):
return self
163 IMP_ATOM_SwigPyIterator_swigregister = _IMP_atom.IMP_ATOM_SwigPyIterator_swigregister
164 IMP_ATOM_SwigPyIterator_swigregister(IMP_ATOM_SwigPyIterator)
171 IMP_DEBUG = _IMP_atom.IMP_DEBUG
172 IMP_RELEASE = _IMP_atom.IMP_RELEASE
173 IMP_SILENT = _IMP_atom.IMP_SILENT
174 IMP_PROGRESS = _IMP_atom.IMP_PROGRESS
175 IMP_TERSE = _IMP_atom.IMP_TERSE
176 IMP_VERBOSE = _IMP_atom.IMP_VERBOSE
177 IMP_MEMORY = _IMP_atom.IMP_MEMORY
178 IMP_NONE = _IMP_atom.IMP_NONE
179 IMP_USAGE = _IMP_atom.IMP_USAGE
180 IMP_INTERNAL = _IMP_atom.IMP_INTERNAL
181 IMP_BASE_HAS_LOG4CXX = _IMP_atom.IMP_BASE_HAS_LOG4CXX
182 IMP_COMPILER_HAS_AUTO = _IMP_atom.IMP_COMPILER_HAS_AUTO
183 IMP_COMPILER_HAS_DEBUG_VECTOR = _IMP_atom.IMP_COMPILER_HAS_DEBUG_VECTOR
184 IMP_BASE_HAS_BOOST_RANDOM = _IMP_atom.IMP_BASE_HAS_BOOST_RANDOM
185 IMP_BASE_HAS_GPERFTOOLS = _IMP_atom.IMP_BASE_HAS_GPERFTOOLS
186 IMP_BASE_HAS_TCMALLOC_HEAPCHECKER = _IMP_atom.IMP_BASE_HAS_TCMALLOC_HEAPCHECKER
187 IMP_BASE_HAS_TCMALLOC_HEAPPROFILER = _IMP_atom.IMP_BASE_HAS_TCMALLOC_HEAPPROFILER
188 IMPBASE_SHOW_WARNINGS = _IMP_atom.IMPBASE_SHOW_WARNINGS
190 class _DirectorObjects(object):
191 """@internal Simple class to keep references to director objects
192 to prevent premature deletion."""
195 def register(self, obj):
196 """Take a reference to a director object; will only work for
197 refcounted C++ classes"""
198 if hasattr(obj,
'get_ref_count'):
199 self._objects.append(obj)
201 """Only drop our reference and allow cleanup by Python if no other
202 Python references exist (we hold 3 references: one in self._objects,
203 one in x, and one in the argument list for getrefcount) *and* no
204 other C++ references exist (the Python object always holds one)"""
205 objs = [x
for x
in self._objects
if sys.getrefcount(x) > 3 \
206 or x.get_ref_count() > 1]
210 def get_object_count(self):
211 """Get number of director objects (useful for testing only)"""
212 return len(self._objects)
213 _director_objects = _DirectorObjects()
215 DEFAULT_CHECK = _IMP_atom.DEFAULT_CHECK
216 NONE = _IMP_atom.NONE
217 USAGE = _IMP_atom.USAGE
218 USAGE_AND_INTERNAL = _IMP_atom.USAGE_AND_INTERNAL
221 """set_check_level(IMP::base::CheckLevel tf)"""
222 return _IMP_atom.set_check_level(*args)
225 """get_check_level() -> IMP::base::CheckLevel"""
226 return _IMP_atom.get_check_level()
227 class _ostream(_object):
228 """Proxy of C++ std::ostream class"""
229 __swig_setmethods__ = {}
230 __setattr__ =
lambda self, name, value: _swig_setattr(self, _ostream, name, value)
231 __swig_getmethods__ = {}
232 __getattr__ =
lambda self, name: _swig_getattr(self, _ostream, name)
233 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined")
234 __repr__ = _swig_repr
235 def write(self, *args):
236 """write(_ostream self, char const * osa_buf)"""
237 return _IMP_atom._ostream_write(self, *args)
239 _ostream_swigregister = _IMP_atom._ostream_swigregister
240 _ostream_swigregister(_ostream)
242 IMP_COMPILER_HAS_OVERRIDE = _IMP_atom.IMP_COMPILER_HAS_OVERRIDE
243 IMP_COMPILER_HAS_FINAL = _IMP_atom.IMP_COMPILER_HAS_FINAL
244 IMP_HAS_NOEXCEPT = _IMP_atom.IMP_HAS_NOEXCEPT
246 IMP_CGAL_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CGAL_HAS_BOOST_FILESYSTEM
247 IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS
248 IMP_CGAL_HAS_BOOST_RANDOM = _IMP_atom.IMP_CGAL_HAS_BOOST_RANDOM
249 IMP_CGAL_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CGAL_HAS_BOOST_SYSTEM
250 IMPCGAL_SHOW_WARNINGS = _IMP_atom.IMPCGAL_SHOW_WARNINGS
252 IMP_ALGEBRA_HAS_IMP_CGAL = _IMP_atom.IMP_ALGEBRA_HAS_IMP_CGAL
253 IMP_ALGEBRA_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_FILESYSTEM
254 IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS
255 IMP_ALGEBRA_HAS_BOOST_RANDOM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_RANDOM
256 IMP_ALGEBRA_HAS_BOOST_SYSTEM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_SYSTEM
257 IMP_ALGEBRA_HAS_CGAL = _IMP_atom.IMP_ALGEBRA_HAS_CGAL
258 IMP_ALGEBRA_HAS_ANN = _IMP_atom.IMP_ALGEBRA_HAS_ANN
259 IMPALGEBRA_SHOW_WARNINGS = _IMP_atom.IMPALGEBRA_SHOW_WARNINGS
261 IMP_KERNEL_HAS_IMP_CGAL = _IMP_atom.IMP_KERNEL_HAS_IMP_CGAL
262 IMP_KERNEL_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_KERNEL_HAS_BOOST_PROGRAMOPTIONS
263 IMP_KERNEL_HAS_BOOST_RANDOM = _IMP_atom.IMP_KERNEL_HAS_BOOST_RANDOM
264 IMP_KERNEL_HAS_BOOST_SYSTEM = _IMP_atom.IMP_KERNEL_HAS_BOOST_SYSTEM
265 IMP_KERNEL_HAS_CGAL = _IMP_atom.IMP_KERNEL_HAS_CGAL
266 IMPKERNEL_SHOW_WARNINGS = _IMP_atom.IMPKERNEL_SHOW_WARNINGS
268 IMP_DISPLAY_HAS_IMP_BASE = _IMP_atom.IMP_DISPLAY_HAS_IMP_BASE
269 IMP_DISPLAY_HAS_IMP_CGAL = _IMP_atom.IMP_DISPLAY_HAS_IMP_CGAL
270 IMP_DISPLAY_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_FILESYSTEM
271 IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS
272 IMP_DISPLAY_HAS_BOOST_RANDOM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_RANDOM
273 IMP_DISPLAY_HAS_BOOST_SYSTEM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_SYSTEM
274 IMP_DISPLAY_HAS_CGAL = _IMP_atom.IMP_DISPLAY_HAS_CGAL
275 IMPDISPLAY_SHOW_WARNINGS = _IMP_atom.IMPDISPLAY_SHOW_WARNINGS
277 IMP_SCORE_FUNCTOR_HAS_IMP_CGAL = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_IMP_CGAL
278 IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM
279 IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS
280 IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM
281 IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM
282 IMP_SCORE_FUNCTOR_HAS_CGAL = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_CGAL
283 IMP_SCORE_FUNCTOR_HAS_HDF5 = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_HDF5
284 IMPSCOREFUNCTOR_SHOW_WARNINGS = _IMP_atom.IMPSCOREFUNCTOR_SHOW_WARNINGS
286 IMP_CORE_HAS_IMP_BASE = _IMP_atom.IMP_CORE_HAS_IMP_BASE
287 IMP_CORE_HAS_IMP_CGAL = _IMP_atom.IMP_CORE_HAS_IMP_CGAL
288 IMP_CORE_HAS_IMP_KERNEL = _IMP_atom.IMP_CORE_HAS_IMP_KERNEL
289 IMP_CORE_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CORE_HAS_BOOST_FILESYSTEM
290 IMP_CORE_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CORE_HAS_BOOST_PROGRAMOPTIONS
291 IMP_CORE_HAS_BOOST_RANDOM = _IMP_atom.IMP_CORE_HAS_BOOST_RANDOM
292 IMP_CORE_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CORE_HAS_BOOST_SYSTEM
293 IMP_CORE_HAS_CGAL = _IMP_atom.IMP_CORE_HAS_CGAL
294 IMP_CORE_HAS_HDF5 = _IMP_atom.IMP_CORE_HAS_HDF5
295 IMPCORE_SHOW_WARNINGS = _IMP_atom.IMPCORE_SHOW_WARNINGS
297 IMP_CONTAINER_HAS_IMP_ALGEBRA = _IMP_atom.IMP_CONTAINER_HAS_IMP_ALGEBRA
298 IMP_CONTAINER_HAS_IMP_BASE = _IMP_atom.IMP_CONTAINER_HAS_IMP_BASE
299 IMP_CONTAINER_HAS_IMP_CGAL = _IMP_atom.IMP_CONTAINER_HAS_IMP_CGAL
300 IMP_CONTAINER_HAS_IMP_DISPLAY = _IMP_atom.IMP_CONTAINER_HAS_IMP_DISPLAY
301 IMP_CONTAINER_HAS_IMP_KERNEL = _IMP_atom.IMP_CONTAINER_HAS_IMP_KERNEL
302 IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR = _IMP_atom.IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR
303 IMP_CONTAINER_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_FILESYSTEM
304 IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS
305 IMP_CONTAINER_HAS_BOOST_RANDOM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_RANDOM
306 IMP_CONTAINER_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_SYSTEM
307 IMP_CONTAINER_HAS_CGAL = _IMP_atom.IMP_CONTAINER_HAS_CGAL
308 IMP_CONTAINER_HAS_HDF5 = _IMP_atom.IMP_CONTAINER_HAS_HDF5
309 IMPCONTAINER_SHOW_WARNINGS = _IMP_atom.IMPCONTAINER_SHOW_WARNINGS
311 IMP_ATOM_HAS_IMP_BASE = _IMP_atom.IMP_ATOM_HAS_IMP_BASE
312 IMP_ATOM_HAS_IMP_CGAL = _IMP_atom.IMP_ATOM_HAS_IMP_CGAL
313 IMP_ATOM_HAS_IMP_KERNEL = _IMP_atom.IMP_ATOM_HAS_IMP_KERNEL
314 IMP_ATOM_HAS_IMP_SCORE_FUNCTOR = _IMP_atom.IMP_ATOM_HAS_IMP_SCORE_FUNCTOR
315 IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS
316 IMP_ATOM_HAS_BOOST_RANDOM = _IMP_atom.IMP_ATOM_HAS_BOOST_RANDOM
317 IMP_ATOM_HAS_BOOST_REGEX = _IMP_atom.IMP_ATOM_HAS_BOOST_REGEX
318 IMP_ATOM_HAS_BOOST_SYSTEM = _IMP_atom.IMP_ATOM_HAS_BOOST_SYSTEM
319 IMP_ATOM_HAS_CGAL = _IMP_atom.IMP_ATOM_HAS_CGAL
320 IMP_ATOM_HAS_HDF5 = _IMP_atom.IMP_ATOM_HAS_HDF5
321 IMPATOM_SHOW_WARNINGS = _IMP_atom.IMPATOM_SHOW_WARNINGS
322 IMP_ATOM_TYPE_INDEX = _IMP_atom.IMP_ATOM_TYPE_INDEX
323 IMP_RESIDUE_TYPE_INDEX = _IMP_atom.IMP_RESIDUE_TYPE_INDEX
324 IMP_HIERARCHY_TYPE_INDEX = _IMP_atom.IMP_HIERARCHY_TYPE_INDEX
326 """Proxy of C++ IMP::base::internal::BoostDigraph<(IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex)> class"""
327 __swig_setmethods__ = {}
328 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
329 __setattr__ =
lambda self, name, value: _swig_setattr(self, HierarchyTree, name, value)
330 __swig_getmethods__ = {}
331 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
332 __getattr__ =
lambda self, name: _swig_getattr(self, HierarchyTree, name)
333 __repr__ = _swig_repr
335 """__init__(IMP::base::internal::BoostDigraph<(IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex)> self) -> HierarchyTree"""
336 this = _IMP_atom.new_HierarchyTree()
337 try: self.this.append(this)
338 except: self.this = this
340 """get_graph(HierarchyTree self) -> IMP::atom::HierarchyTree const &"""
341 return _IMP_atom.HierarchyTree_get_graph(self)
344 """get_vertices(HierarchyTree self) -> IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptors"""
345 return _IMP_atom.HierarchyTree_get_vertices(self)
347 def get_vertex_name(self, *args):
348 """get_vertex_name(HierarchyTree self, IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor i) -> Hierarchy"""
349 return _IMP_atom.HierarchyTree_get_vertex_name(self, *args)
351 def get_in_neighbors(self, *args):
352 """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"""
353 return _IMP_atom.HierarchyTree_get_in_neighbors(self, *args)
355 def get_out_neighbors(self, *args):
356 """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"""
357 return _IMP_atom.HierarchyTree_get_out_neighbors(self, *args)
361 show_graphviz(HierarchyTree self, _ostream out=std::cout)
362 show_graphviz(HierarchyTree self)
364 return _IMP_atom.HierarchyTree_show_graphviz(self, *args)
366 def get_graphviz_string(self):
367 """get_graphviz_string(HierarchyTree self) -> std::string"""
368 return _IMP_atom.HierarchyTree_get_graphviz_string(self)
370 def add_edge(self, *args):
372 add_edge(HierarchyTree self, IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v0,
373 IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v1)
375 return _IMP_atom.HierarchyTree_add_edge(self, *args)
377 def add_vertex(self, *args):
378 """add_vertex(HierarchyTree self, Hierarchy l) -> IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor"""
379 return _IMP_atom.HierarchyTree_add_vertex(self, *args)
381 def remove_vertex(self, *args):
382 """remove_vertex(HierarchyTree self, IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor l)"""
383 return _IMP_atom.HierarchyTree_remove_vertex(self, *args)
385 __swig_destroy__ = _IMP_atom.delete_HierarchyTree
386 __del__ =
lambda self :
None;
387 HierarchyTree_swigregister = _IMP_atom.HierarchyTree_swigregister
388 HierarchyTree_swigregister(HierarchyTree)
390 _value_types.append(
"HierarchyTree")
392 _object_types.append(
"PDBSelector")
395 def _object_cast_to_PDBSelector(*args):
396 """_object_cast_to_PDBSelector(Object o) -> PDBSelector"""
397 return _IMP_atom._object_cast_to_PDBSelector(*args)
399 return [Angle(x)
for x
in l]
400 _plural_types.append(
"Angles")
402 _value_types.append(
"Angle")
405 return [Atom(x)
for x
in l]
406 _plural_types.append(
"Atoms")
408 _value_types.append(
"Atom")
411 return [Bond(x)
for x
in l]
412 _plural_types.append(
"Bonds")
414 _value_types.append(
"Bond")
417 return [Bonded(x)
for x
in l]
418 _plural_types.append(
"Bondeds")
420 _value_types.append(
"Bonded")
422 def CHARMMAtomList(l=[]):
423 return [CHARMMAtom(x)
for x
in l]
424 _plural_types.append(
"CHARMMAtomList")
426 _value_types.append(
"CHARMMAtom")
429 return [Chain(x)
for x
in l]
430 _plural_types.append(
"Chains")
432 _value_types.append(
"Chain")
435 return [Charged(x)
for x
in l]
436 _plural_types.append(
"Chargeds")
438 _value_types.append(
"Charged")
440 def Diffusions(l=[]):
441 return [Diffusion(x)
for x
in l]
442 _plural_types.append(
"Diffusions")
444 _value_types.append(
"Diffusion")
446 def RigidBodyDiffusions(l=[]):
447 return [RigidBodyDiffusion(x)
for x
in l]
448 _plural_types.append(
"RigidBodyDiffusions")
450 _value_types.append(
"RigidBodyDiffusion")
453 return [Dihedral(x)
for x
in l]
454 _plural_types.append(
"Dihedrals")
456 _value_types.append(
"Dihedral")
459 return [Domain(x)
for x
in l]
460 _plural_types.append(
"Domains")
462 _value_types.append(
"Domain")
465 return [Fragment(x)
for x
in l]
466 _plural_types.append(
"Fragments")
468 _value_types.append(
"Fragment")
470 def Hierarchies(l=[]):
471 return [Hierarchy(x)
for x
in l]
472 _plural_types.append(
"Hierarchies")
474 _value_types.append(
"Hierarchy")
476 def LennardJonesList(l=[]):
477 return [LennardJones(x)
for x
in l]
478 _plural_types.append(
"LennardJonesList")
480 _value_types.append(
"LennardJones")
483 return [Mass(x)
for x
in l]
484 _plural_types.append(
"Masses")
486 _value_types.append(
"Mass")
489 return [Molecule(x)
for x
in l]
490 _plural_types.append(
"Molecules")
492 _value_types.append(
"Molecule")
495 return [Residue(x)
for x
in l]
496 _plural_types.append(
"Residues")
498 _value_types.append(
"Residue")
500 def Representations(l=[]):
501 return [Representation(x)
for x
in l]
502 _plural_types.append(
"Representations")
504 _value_types.append(
"Representation")
507 return [State(x)
for x
in l]
508 _plural_types.append(
"States")
510 _value_types.append(
"State")
513 return [Copy(x)
for x
in l]
514 _plural_types.append(
"Copies")
516 _value_types.append(
"Copy")
518 def SecondaryStructureResidues(l=[]):
519 return [SecondaryStructureResidue(x)
for x
in l]
520 _plural_types.append(
"SecondaryStructureResidues")
522 _value_types.append(
"SecondaryStructureResidue")
524 _object_types.append(
"Simulator")
527 def _object_cast_to_Simulator(*args):
528 """_object_cast_to_Simulator(Object o) -> Simulator"""
529 return _IMP_atom._object_cast_to_Simulator(*args)
530 _object_types.append(
"ATOMPDBSelector")
533 def _object_cast_to_ATOMPDBSelector(*args):
534 """_object_cast_to_ATOMPDBSelector(Object o) -> ATOMPDBSelector"""
535 return _IMP_atom._object_cast_to_ATOMPDBSelector(*args)
536 _object_types.append(
"AllMol2Selector")
539 def _object_cast_to_AllMol2Selector(*args):
540 """_object_cast_to_AllMol2Selector(Object o) -> AllMol2Selector"""
541 return _IMP_atom._object_cast_to_AllMol2Selector(*args)
542 _object_types.append(
"AllPDBSelector")
545 def _object_cast_to_AllPDBSelector(*args):
546 """_object_cast_to_AllPDBSelector(Object o) -> AllPDBSelector"""
547 return _IMP_atom._object_cast_to_AllPDBSelector(*args)
548 _object_types.append(
"AndPDBSelector")
551 def _object_cast_to_AndPDBSelector(*args):
552 """_object_cast_to_AndPDBSelector(Object o) -> AndPDBSelector"""
553 return _IMP_atom._object_cast_to_AndPDBSelector(*args)
554 _object_types.append(
"AngleSingletonScore")
557 def _object_cast_to_AngleSingletonScore(*args):
558 """_object_cast_to_AngleSingletonScore(Object o) -> AngleSingletonScore"""
559 return _IMP_atom._object_cast_to_AngleSingletonScore(*args)
560 _object_types.append(
"BondEndpointsRefiner")
563 def _object_cast_to_BondEndpointsRefiner(*args):
564 """_object_cast_to_BondEndpointsRefiner(Object o) -> BondEndpointsRefiner"""
565 return _IMP_atom._object_cast_to_BondEndpointsRefiner(*args)
566 _object_types.append(
"BondPairContainer")
569 def _object_cast_to_BondPairContainer(*args):
570 """_object_cast_to_BondPairContainer(Object o) -> BondPairContainer"""
571 return _IMP_atom._object_cast_to_BondPairContainer(*args)
572 _object_types.append(
"BondSingletonScore")
575 def _object_cast_to_BondSingletonScore(*args):
576 """_object_cast_to_BondSingletonScore(Object o) -> BondSingletonScore"""
577 return _IMP_atom._object_cast_to_BondSingletonScore(*args)
578 _object_types.append(
"BondedPairFilter")
581 def _object_cast_to_BondedPairFilter(*args):
582 """_object_cast_to_BondedPairFilter(Object o) -> BondedPairFilter"""
583 return _IMP_atom._object_cast_to_BondedPairFilter(*args)
584 _object_types.append(
"BrownianDynamics")
587 def _object_cast_to_BrownianDynamics(*args):
588 """_object_cast_to_BrownianDynamics(Object o) -> BrownianDynamics"""
589 return _IMP_atom._object_cast_to_BrownianDynamics(*args)
590 _object_types.append(
"CAlphaPDBSelector")
593 def _object_cast_to_CAlphaPDBSelector(*args):
594 """_object_cast_to_CAlphaPDBSelector(Object o) -> CAlphaPDBSelector"""
595 return _IMP_atom._object_cast_to_CAlphaPDBSelector(*args)
596 _object_types.append(
"CBetaPDBSelector")
599 def _object_cast_to_CBetaPDBSelector(*args):
600 """_object_cast_to_CBetaPDBSelector(Object o) -> CBetaPDBSelector"""
601 return _IMP_atom._object_cast_to_CBetaPDBSelector(*args)
602 _object_types.append(
"BackbonePDBSelector")
605 def _object_cast_to_BackbonePDBSelector(*args):
606 """_object_cast_to_BackbonePDBSelector(Object o) -> BackbonePDBSelector"""
607 return _IMP_atom._object_cast_to_BackbonePDBSelector(*args)
608 _object_types.append(
"CHARMMParameters")
611 def _object_cast_to_CHARMMParameters(*args):
612 """_object_cast_to_CHARMMParameters(Object o) -> CHARMMParameters"""
613 return _IMP_atom._object_cast_to_CHARMMParameters(*args)
614 _object_types.append(
"CHARMMResidueTopology")
617 def _object_cast_to_CHARMMResidueTopology(*args):
618 """_object_cast_to_CHARMMResidueTopology(Object o) -> CHARMMResidueTopology"""
619 return _IMP_atom._object_cast_to_CHARMMResidueTopology(*args)
620 _object_types.append(
"CHARMMSegmentTopology")
623 def _object_cast_to_CHARMMSegmentTopology(*args):
624 """_object_cast_to_CHARMMSegmentTopology(Object o) -> CHARMMSegmentTopology"""
625 return _IMP_atom._object_cast_to_CHARMMSegmentTopology(*args)
626 _object_types.append(
"CHARMMStereochemistryRestraint")
629 def _object_cast_to_CHARMMStereochemistryRestraint(*args):
630 """_object_cast_to_CHARMMStereochemistryRestraint(Object o) -> CHARMMStereochemistryRestraint"""
631 return _IMP_atom._object_cast_to_CHARMMStereochemistryRestraint(*args)
632 _object_types.append(
"CHARMMTopology")
635 def _object_cast_to_CHARMMTopology(*args):
636 """_object_cast_to_CHARMMTopology(Object o) -> CHARMMTopology"""
637 return _IMP_atom._object_cast_to_CHARMMTopology(*args)
638 _object_types.append(
"CPDBSelector")
641 def _object_cast_to_CPDBSelector(*args):
642 """_object_cast_to_CPDBSelector(Object o) -> CPDBSelector"""
643 return _IMP_atom._object_cast_to_CPDBSelector(*args)
644 _object_types.append(
"ChainPDBSelector")
647 def _object_cast_to_ChainPDBSelector(*args):
648 """_object_cast_to_ChainPDBSelector(Object o) -> ChainPDBSelector"""
649 return _IMP_atom._object_cast_to_ChainPDBSelector(*args)
650 _object_types.append(
"CoulombPairScore")
653 def _object_cast_to_CoulombPairScore(*args):
654 """_object_cast_to_CoulombPairScore(Object o) -> CoulombPairScore"""
655 return _IMP_atom._object_cast_to_CoulombPairScore(*args)
656 _object_types.append(
"CoverBond")
659 def _object_cast_to_CoverBond(*args):
660 """_object_cast_to_CoverBond(Object o) -> CoverBond"""
661 return _IMP_atom._object_cast_to_CoverBond(*args)
662 _object_types.append(
"DihedralSingletonScore")
665 def _object_cast_to_DihedralSingletonScore(*args):
666 """_object_cast_to_DihedralSingletonScore(Object o) -> DihedralSingletonScore"""
667 return _IMP_atom._object_cast_to_DihedralSingletonScore(*args)
668 _object_types.append(
"DopePairScore")
671 def _object_cast_to_DopePairScore(*args):
672 """_object_cast_to_DopePairScore(Object o) -> DopePairScore"""
673 return _IMP_atom._object_cast_to_DopePairScore(*args)
674 _object_types.append(
"OrientedSoapPairScore")
677 def _object_cast_to_OrientedSoapPairScore(*args):
678 """_object_cast_to_OrientedSoapPairScore(Object o) -> OrientedSoapPairScore"""
679 return _IMP_atom._object_cast_to_OrientedSoapPairScore(*args)
680 _object_types.append(
"EzRestraint")
683 def _object_cast_to_EzRestraint(*args):
684 """_object_cast_to_EzRestraint(Object o) -> EzRestraint"""
685 return _IMP_atom._object_cast_to_EzRestraint(*args)
686 _object_types.append(
"ForceFieldParameters")
689 def _object_cast_to_ForceFieldParameters(*args):
690 """_object_cast_to_ForceFieldParameters(Object o) -> ForceFieldParameters"""
691 return _IMP_atom._object_cast_to_ForceFieldParameters(*args)
692 _object_types.append(
"ForceSwitch")
695 def _object_cast_to_ForceSwitch(*args):
696 """_object_cast_to_ForceSwitch(Object o) -> ForceSwitch"""
697 return _IMP_atom._object_cast_to_ForceSwitch(*args)
698 _object_types.append(
"HydrogenPDBSelector")
701 def _object_cast_to_HydrogenPDBSelector(*args):
702 """_object_cast_to_HydrogenPDBSelector(Object o) -> HydrogenPDBSelector"""
703 return _IMP_atom._object_cast_to_HydrogenPDBSelector(*args)
704 _object_types.append(
"ImproperSingletonScore")
707 def _object_cast_to_ImproperSingletonScore(*args):
708 """_object_cast_to_ImproperSingletonScore(Object o) -> ImproperSingletonScore"""
709 return _IMP_atom._object_cast_to_ImproperSingletonScore(*args)
710 _object_types.append(
"LennardJonesPairScore")
713 def _object_cast_to_LennardJonesPairScore(*args):
714 """_object_cast_to_LennardJonesPairScore(Object o) -> LennardJonesPairScore"""
715 return _IMP_atom._object_cast_to_LennardJonesPairScore(*args)
716 _object_types.append(
"Mol2Selector")
719 def _object_cast_to_Mol2Selector(*args):
720 """_object_cast_to_Mol2Selector(Object o) -> Mol2Selector"""
721 return _IMP_atom._object_cast_to_Mol2Selector(*args)
722 _object_types.append(
"MolecularDynamics")
725 def _object_cast_to_MolecularDynamics(*args):
726 """_object_cast_to_MolecularDynamics(Object o) -> MolecularDynamics"""
727 return _IMP_atom._object_cast_to_MolecularDynamics(*args)
728 _object_types.append(
"NPDBSelector")
731 def _object_cast_to_NPDBSelector(*args):
732 """_object_cast_to_NPDBSelector(Object o) -> NPDBSelector"""
733 return _IMP_atom._object_cast_to_NPDBSelector(*args)
734 _object_types.append(
"NonAlternativePDBSelector")
737 def _object_cast_to_NonAlternativePDBSelector(*args):
738 """_object_cast_to_NonAlternativePDBSelector(Object o) -> NonAlternativePDBSelector"""
739 return _IMP_atom._object_cast_to_NonAlternativePDBSelector(*args)
740 _object_types.append(
"NonHydrogenMol2Selector")
743 def _object_cast_to_NonHydrogenMol2Selector(*args):
744 """_object_cast_to_NonHydrogenMol2Selector(Object o) -> NonHydrogenMol2Selector"""
745 return _IMP_atom._object_cast_to_NonHydrogenMol2Selector(*args)
746 _object_types.append(
"NonWaterNonHydrogenPDBSelector")
749 def _object_cast_to_NonWaterNonHydrogenPDBSelector(*args):
750 """_object_cast_to_NonWaterNonHydrogenPDBSelector(Object o) -> NonWaterNonHydrogenPDBSelector"""
751 return _IMP_atom._object_cast_to_NonWaterNonHydrogenPDBSelector(*args)
752 _object_types.append(
"NonWaterPDBSelector")
755 def _object_cast_to_NonWaterPDBSelector(*args):
756 """_object_cast_to_NonWaterPDBSelector(Object o) -> NonWaterPDBSelector"""
757 return _IMP_atom._object_cast_to_NonWaterPDBSelector(*args)
758 _object_types.append(
"NotPDBSelector")
761 def _object_cast_to_NotPDBSelector(*args):
762 """_object_cast_to_NotPDBSelector(Object o) -> NotPDBSelector"""
763 return _IMP_atom._object_cast_to_NotPDBSelector(*args)
764 _object_types.append(
"OrPDBSelector")
767 def _object_cast_to_OrPDBSelector(*args):
768 """_object_cast_to_OrPDBSelector(Object o) -> OrPDBSelector"""
769 return _IMP_atom._object_cast_to_OrPDBSelector(*args)
770 _object_types.append(
"PPDBSelector")
773 def _object_cast_to_PPDBSelector(*args):
774 """_object_cast_to_PPDBSelector(Object o) -> PPDBSelector"""
775 return _IMP_atom._object_cast_to_PPDBSelector(*args)
776 _object_types.append(
"ProteinLigandAtomPairScore")
779 def _object_cast_to_ProteinLigandAtomPairScore(*args):
780 """_object_cast_to_ProteinLigandAtomPairScore(Object o) -> ProteinLigandAtomPairScore"""
781 return _IMP_atom._object_cast_to_ProteinLigandAtomPairScore(*args)
782 _object_types.append(
"ProteinLigandRestraint")
785 def _object_cast_to_ProteinLigandRestraint(*args):
786 """_object_cast_to_ProteinLigandRestraint(Object o) -> ProteinLigandRestraint"""
787 return _IMP_atom._object_cast_to_ProteinLigandRestraint(*args)
788 _object_types.append(
"SameResiduePairFilter")
791 def _object_cast_to_SameResiduePairFilter(*args):
792 """_object_cast_to_SameResiduePairFilter(Object o) -> SameResiduePairFilter"""
793 return _IMP_atom._object_cast_to_SameResiduePairFilter(*args)
794 _object_types.append(
"SoapPairFilter")
797 def _object_cast_to_SoapPairFilter(*args):
798 """_object_cast_to_SoapPairFilter(Object o) -> SoapPairFilter"""
799 return _IMP_atom._object_cast_to_SoapPairFilter(*args)
800 _object_types.append(
"SmoothingFunction")
803 def _object_cast_to_SmoothingFunction(*args):
804 """_object_cast_to_SmoothingFunction(Object o) -> SmoothingFunction"""
805 return _IMP_atom._object_cast_to_SmoothingFunction(*args)
806 _object_types.append(
"StereochemistryPairFilter")
809 def _object_cast_to_StereochemistryPairFilter(*args):
810 """_object_cast_to_StereochemistryPairFilter(Object o) -> StereochemistryPairFilter"""
811 return _IMP_atom._object_cast_to_StereochemistryPairFilter(*args)
812 _object_types.append(
"VelocityScalingOptimizerState")
815 def _object_cast_to_VelocityScalingOptimizerState(*args):
816 """_object_cast_to_VelocityScalingOptimizerState(Object o) -> VelocityScalingOptimizerState"""
817 return _IMP_atom._object_cast_to_VelocityScalingOptimizerState(*args)
818 _object_types.append(
"WaterPDBSelector")
821 def _object_cast_to_WaterPDBSelector(*args):
822 """_object_cast_to_WaterPDBSelector(Object o) -> WaterPDBSelector"""
823 return _IMP_atom._object_cast_to_WaterPDBSelector(*args)
824 _object_types.append(
"WritePDBOptimizerState")
827 def _object_cast_to_WritePDBOptimizerState(*args):
828 """_object_cast_to_WritePDBOptimizerState(Object o) -> WritePDBOptimizerState"""
829 return _IMP_atom._object_cast_to_WritePDBOptimizerState(*args)
831 _plural_types.append(
"AtomTypes")
832 _value_types.append(
"AtomType")
834 CHARMMAtomTopologies=list
835 _plural_types.append(
"CHARMMAtomTopologies")
836 _value_types.append(
"CHARMMAtomTopology")
838 CHARMMBondEndpoints=list
839 _plural_types.append(
"CHARMMBondEndpoints")
840 _value_types.append(
"CHARMMBondEndpoint")
842 CHARMMBondParametersList=list
843 _plural_types.append(
"CHARMMBondParametersList")
844 _value_types.append(
"CHARMMBondParameters")
846 CHARMMDihedralParametersList=list
847 _plural_types.append(
"CHARMMDihedralParametersList")
848 _value_types.append(
"CHARMMDihedralParameters")
850 _object_types.append(
"CHARMMIdealResidueTopology")
853 def _object_cast_to_CHARMMIdealResidueTopology(*args):
854 """_object_cast_to_CHARMMIdealResidueTopology(Object o) -> CHARMMIdealResidueTopology"""
855 return _IMP_atom._object_cast_to_CHARMMIdealResidueTopology(*args)
856 CHARMMInternalCoordinates=list
857 _plural_types.append(
"CHARMMInternalCoordinates")
858 _value_types.append(
"CHARMMInternalCoordinate")
860 _object_types.append(
"CHARMMPatch")
863 def _object_cast_to_CHARMMPatch(*args):
864 """_object_cast_to_CHARMMPatch(Object o) -> CHARMMPatch"""
865 return _IMP_atom._object_cast_to_CHARMMPatch(*args)
866 _object_types.append(
"CHARMMResidueTopologyBase")
869 def _object_cast_to_CHARMMResidueTopologyBase(*args):
870 """_object_cast_to_CHARMMResidueTopologyBase(Object o) -> CHARMMResidueTopologyBase"""
871 return _IMP_atom._object_cast_to_CHARMMResidueTopologyBase(*args)
873 _plural_types.append(
"ResidueTypes")
874 _value_types.append(
"ResidueType")
877 _plural_types.append(
"Selections")
878 _value_types.append(
"Selection")
880 _object_types.append(
"RemoveRigidMotionOptimizerState")
883 def _object_cast_to_RemoveRigidMotionOptimizerState(*args):
884 """_object_cast_to_RemoveRigidMotionOptimizerState(Object o) -> RemoveRigidMotionOptimizerState"""
885 return _IMP_atom._object_cast_to_RemoveRigidMotionOptimizerState(*args)
886 _object_types.append(
"BerendsenThermostatOptimizerState")
889 def _object_cast_to_BerendsenThermostatOptimizerState(*args):
890 """_object_cast_to_BerendsenThermostatOptimizerState(Object o) -> BerendsenThermostatOptimizerState"""
891 return _IMP_atom._object_cast_to_BerendsenThermostatOptimizerState(*args)
892 _object_types.append(
"LangevinThermostatOptimizerState")
895 def _object_cast_to_LangevinThermostatOptimizerState(*args):
896 """_object_cast_to_LangevinThermostatOptimizerState(Object o) -> LangevinThermostatOptimizerState"""
897 return _IMP_atom._object_cast_to_LangevinThermostatOptimizerState(*args)
898 _object_types.append(
"SelectionGeometry")
901 def _object_cast_to_SelectionGeometry(*args):
902 """_object_cast_to_SelectionGeometry(Object o) -> SelectionGeometry"""
903 return _IMP_atom._object_cast_to_SelectionGeometry(*args)
904 _object_types.append(
"HierarchyGeometry")
907 def _object_cast_to_HierarchyGeometry(*args):
908 """_object_cast_to_HierarchyGeometry(Object o) -> HierarchyGeometry"""
909 return _IMP_atom._object_cast_to_HierarchyGeometry(*args)
910 _object_types.append(
"HierarchiesGeometry")
913 def _object_cast_to_HierarchiesGeometry(*args):
914 """_object_cast_to_HierarchiesGeometry(Object o) -> HierarchiesGeometry"""
915 return _IMP_atom._object_cast_to_HierarchiesGeometry(*args)
916 _object_types.append(
"BondGeometry")
919 def _object_cast_to_BondGeometry(*args):
920 """_object_cast_to_BondGeometry(Object o) -> BondGeometry"""
921 return _IMP_atom._object_cast_to_BondGeometry(*args)
922 _object_types.append(
"BondsGeometry")
925 def _object_cast_to_BondsGeometry(*args):
926 """_object_cast_to_BondsGeometry(Object o) -> BondsGeometry"""
927 return _IMP_atom._object_cast_to_BondsGeometry(*args)
929 _plural_types.append(
"CHARMMDihedrals")
930 _value_types.append(
"CHARMMDihedral")
933 _plural_types.append(
"CHARMMBonds")
934 _value_types.append(
"CHARMMBond")
937 _plural_types.append(
"CHARMMAngles")
938 _value_types.append(
"CHARMMAngle")
941 """Proxy of C++ IMP::atom::Bond class"""
942 __swig_setmethods__ = {}
943 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
944 __setattr__ =
lambda self, name, value: _swig_setattr(self, Bond, name, value)
945 __swig_getmethods__ = {}
946 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
947 __getattr__ =
lambda self, name: _swig_getattr(self, Bond, name)
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 decorate_particle(*args):
958 """decorate_particle(Particle p) -> Bond"""
959 return _IMP_atom.Bond_decorate_particle(*args)
961 if _newclass:decorate_particle = staticmethod(decorate_particle)
962 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
963 def show(self, *args):
965 show(Bond self, _ostream out=std::cout)
968 return _IMP_atom.Bond_show(self, *args)
970 def get_is_setup(*args):
972 get_is_setup(_ParticleAdaptor p) -> bool
973 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
975 return _IMP_atom.Bond_get_is_setup(*args)
977 if _newclass:get_is_setup = staticmethod(get_is_setup)
978 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
979 UNKNOWN = _IMP_atom.Bond_UNKNOWN
980 NONBIOLOGICAL = _IMP_atom.Bond_NONBIOLOGICAL
981 SINGLE = _IMP_atom.Bond_SINGLE
982 DOUBLE = _IMP_atom.Bond_DOUBLE
983 TRIPLE = _IMP_atom.Bond_TRIPLE
984 HYDROGEN = _IMP_atom.Bond_HYDROGEN
985 SALT = _IMP_atom.Bond_SALT
986 PEPTIDE = _IMP_atom.Bond_PEPTIDE
987 AMIDE = _IMP_atom.Bond_AMIDE
988 AROMATIC = _IMP_atom.Bond_AROMATIC
989 def get_bonded(self, *args):
990 """get_bonded(Bond self, unsigned int i) -> Bonded"""
991 return _IMP_atom.Bond_get_bonded(self, *args)
994 """get_type(Bond self) -> IMP::Int"""
995 return _IMP_atom.Bond_get_type(self)
997 def set_type(self, *args):
998 """set_type(Bond self, IMP::Int t)"""
999 return _IMP_atom.Bond_set_type(self, *args)
1002 """get_order(Bond self) -> IMP::Int"""
1003 return _IMP_atom.Bond_get_order(self)
1005 def set_order(self, *args):
1006 """set_order(Bond self, IMP::Int t)"""
1007 return _IMP_atom.Bond_set_order(self, *args)
1009 def get_length(self):
1010 """get_length(Bond self) -> IMP::Float"""
1011 return _IMP_atom.Bond_get_length(self)
1013 def set_length(self, *args):
1014 """set_length(Bond self, IMP::Float t)"""
1015 return _IMP_atom.Bond_set_length(self, *args)
1017 def get_stiffness(self):
1018 """get_stiffness(Bond self) -> IMP::Float"""
1019 return _IMP_atom.Bond_get_stiffness(self)
1021 def set_stiffness(self, *args):
1022 """set_stiffness(Bond self, IMP::Float t)"""
1023 return _IMP_atom.Bond_set_stiffness(self, *args)
1025 def get_length_key():
1026 """get_length_key() -> FloatKey"""
1027 return _IMP_atom.Bond_get_length_key()
1029 if _newclass:get_length_key = staticmethod(get_length_key)
1030 __swig_getmethods__[
"get_length_key"] =
lambda x: get_length_key
1031 def add_attribute(self, *args):
1033 add_attribute(Bond self, FloatKey k, IMP::Float v, bool opt)
1034 add_attribute(Bond self, FloatKey a0, IMP::Float a1)
1035 add_attribute(Bond self, IntKey a0, IMP::Int a1)
1036 add_attribute(Bond self, StringKey a0, IMP::String a1)
1037 add_attribute(Bond self, ParticleIndexKey a0, Particle a1)
1038 add_attribute(Bond self, ObjectKey a0, Object a1)
1040 return _IMP_atom.Bond_add_attribute(self, *args)
1042 def get_value(self, *args):
1044 get_value(Bond self, FloatKey a0) -> IMP::Float
1045 get_value(Bond self, IntKey a0) -> IMP::Int
1046 get_value(Bond self, StringKey a0) -> IMP::String
1047 get_value(Bond self, ParticleIndexKey a0) -> Particle
1048 get_value(Bond self, ObjectKey a0) -> Object
1050 return _IMP_atom.Bond_get_value(self, *args)
1052 def set_value(self, *args):
1054 set_value(Bond self, FloatKey a0, IMP::Float a1)
1055 set_value(Bond self, IntKey a0, IMP::Int a1)
1056 set_value(Bond self, StringKey a0, IMP::String a1)
1057 set_value(Bond self, ParticleIndexKey a0, Particle a1)
1058 set_value(Bond self, ObjectKey a0, Object a1)
1060 return _IMP_atom.Bond_set_value(self, *args)
1062 def remove_attribute(self, *args):
1064 remove_attribute(Bond self, FloatKey a0)
1065 remove_attribute(Bond self, IntKey a0)
1066 remove_attribute(Bond self, StringKey a0)
1067 remove_attribute(Bond self, ParticleIndexKey a0)
1068 remove_attribute(Bond self, ObjectKey a0)
1070 return _IMP_atom.Bond_remove_attribute(self, *args)
1072 def has_attribute(self, *args):
1074 has_attribute(Bond self, FloatKey a0) -> bool
1075 has_attribute(Bond self, IntKey a0) -> bool
1076 has_attribute(Bond self, StringKey a0) -> bool
1077 has_attribute(Bond self, ParticleIndexKey a0) -> bool
1078 has_attribute(Bond self, ObjectKey a0) -> bool
1080 return _IMP_atom.Bond_has_attribute(self, *args)
1082 def get_derivative(self, *args):
1083 """get_derivative(Bond self, FloatKey a0) -> double"""
1084 return _IMP_atom.Bond_get_derivative(self, *args)
1087 """get_name(Bond self) -> std::string"""
1088 return _IMP_atom.Bond_get_name(self)
1090 def clear_caches(self):
1091 """clear_caches(Bond self)"""
1092 return _IMP_atom.Bond_clear_caches(self)
1094 def set_name(self, *args):
1095 """set_name(Bond self, std::string a0)"""
1096 return _IMP_atom.Bond_set_name(self, *args)
1099 """set_check_level(Bond self, IMP::base::CheckLevel a0)"""
1100 return _IMP_atom.Bond_set_check_level(self, *args)
1102 def add_to_derivative(self, *args):
1103 """add_to_derivative(Bond self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1104 return _IMP_atom.Bond_add_to_derivative(self, *args)
1106 def set_is_optimized(self, *args):
1107 """set_is_optimized(Bond self, FloatKey a0, bool a1)"""
1108 return _IMP_atom.Bond_set_is_optimized(self, *args)
1110 def get_is_optimized(self, *args):
1111 """get_is_optimized(Bond self, FloatKey a0) -> bool"""
1112 return _IMP_atom.Bond_get_is_optimized(self, *args)
1115 """get_check_level(Bond self) -> IMP::base::CheckLevel"""
1116 return _IMP_atom.Bond_get_check_level(self)
1118 def __eq__(self, *args):
1120 __eq__(Bond self, Bond o) -> bool
1121 __eq__(Bond self, Particle d) -> bool
1123 return _IMP_atom.Bond___eq__(self, *args)
1125 def __ne__(self, *args):
1127 __ne__(Bond self, Bond o) -> bool
1128 __ne__(Bond self, Particle d) -> bool
1130 return _IMP_atom.Bond___ne__(self, *args)
1132 def __le__(self, *args):
1134 __le__(Bond self, Bond o) -> bool
1135 __le__(Bond self, Particle d) -> bool
1137 return _IMP_atom.Bond___le__(self, *args)
1139 def __lt__(self, *args):
1141 __lt__(Bond self, Bond o) -> bool
1142 __lt__(Bond self, Particle d) -> bool
1144 return _IMP_atom.Bond___lt__(self, *args)
1146 def __ge__(self, *args):
1148 __ge__(Bond self, Bond o) -> bool
1149 __ge__(Bond self, Particle d) -> bool
1151 return _IMP_atom.Bond___ge__(self, *args)
1153 def __gt__(self, *args):
1155 __gt__(Bond self, Bond o) -> bool
1156 __gt__(Bond self, Particle d) -> bool
1158 return _IMP_atom.Bond___gt__(self, *args)
1161 """__str__(Bond self) -> std::string"""
1162 return _IMP_atom.Bond___str__(self)
1165 """__repr__(Bond self) -> std::string"""
1166 return _IMP_atom.Bond___repr__(self)
1168 __swig_destroy__ = _IMP_atom.delete_Bond
1169 __del__ =
lambda self :
None;
1170 Bond_swigregister = _IMP_atom.Bond_swigregister
1171 Bond_swigregister(Bond)
1173 def Bond_decorate_particle(*args):
1174 """Bond_decorate_particle(Particle p) -> Bond"""
1175 return _IMP_atom.Bond_decorate_particle(*args)
1177 def Bond_get_is_setup(*args):
1179 get_is_setup(_ParticleAdaptor p) -> bool
1180 Bond_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
1182 return _IMP_atom.Bond_get_is_setup(*args)
1184 def Bond_get_length_key():
1185 """Bond_get_length_key() -> FloatKey"""
1186 return _IMP_atom.Bond_get_length_key()
1189 """Proxy of C++ IMP::atom::Bonded class"""
1190 __swig_setmethods__ = {}
1191 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
1192 __setattr__ =
lambda self, name, value: _swig_setattr(self, Bonded, name, value)
1193 __swig_getmethods__ = {}
1194 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
1195 __getattr__ =
lambda self, name: _swig_getattr(self, Bonded, name)
1196 def __init__(self, *args):
1198 __init__(IMP::atom::Bonded self) -> Bonded
1199 __init__(IMP::atom::Bonded self, Model m, ::IMP::kernel::ParticleIndex id) -> Bonded
1200 __init__(IMP::atom::Bonded self, _ParticleAdaptor d) -> Bonded
1202 this = _IMP_atom.new_Bonded(*args)
1203 try: self.this.append(this)
1204 except: self.this = this
1205 def decorate_particle(*args):
1206 """decorate_particle(Particle p) -> Bonded"""
1207 return _IMP_atom.Bonded_decorate_particle(*args)
1209 if _newclass:decorate_particle = staticmethod(decorate_particle)
1210 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
1211 def show(self, *args):
1213 show(Bonded self, _ostream out=std::cout)
1216 return _IMP_atom.Bonded_show(self, *args)
1218 def setup_particle(*args):
1220 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Bonded
1221 setup_particle(_ParticleAdaptor decorator) -> Bonded
1223 return _IMP_atom.Bonded_setup_particle(*args)
1225 if _newclass:setup_particle = staticmethod(setup_particle)
1226 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
1227 def get_is_setup(*args):
1229 get_is_setup(_ParticleAdaptor p) -> bool
1230 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
1232 return _IMP_atom.Bonded_get_is_setup(*args)
1234 if _newclass:get_is_setup = staticmethod(get_is_setup)
1235 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
1236 def get_number_of_bonds(self):
1237 """get_number_of_bonds(Bonded self) -> unsigned int"""
1238 return _IMP_atom.Bonded_get_number_of_bonds(self)
1240 def get_bond_indexes(self):
1241 """get_bond_indexes(Bonded self) -> IMP::kernel::ParticleIndexes"""
1242 return _IMP_atom.Bonded_get_bond_indexes(self)
1245 """get_bond(Bonded self, unsigned int i) -> Bond"""
1246 return _IMP_atom.Bonded_get_bond(self, *args)
1248 def get_bonded(self, *args):
1249 """get_bonded(Bonded self, unsigned int i) -> Bonded"""
1250 return _IMP_atom.Bonded_get_bonded(self, *args)
1252 def add_attribute(self, *args):
1254 add_attribute(Bonded self, FloatKey k, IMP::Float v, bool opt)
1255 add_attribute(Bonded self, FloatKey a0, IMP::Float a1)
1256 add_attribute(Bonded self, IntKey a0, IMP::Int a1)
1257 add_attribute(Bonded self, StringKey a0, IMP::String a1)
1258 add_attribute(Bonded self, ParticleIndexKey a0, Particle a1)
1259 add_attribute(Bonded self, ObjectKey a0, Object a1)
1261 return _IMP_atom.Bonded_add_attribute(self, *args)
1263 def get_value(self, *args):
1265 get_value(Bonded self, FloatKey a0) -> IMP::Float
1266 get_value(Bonded self, IntKey a0) -> IMP::Int
1267 get_value(Bonded self, StringKey a0) -> IMP::String
1268 get_value(Bonded self, ParticleIndexKey a0) -> Particle
1269 get_value(Bonded self, ObjectKey a0) -> Object
1271 return _IMP_atom.Bonded_get_value(self, *args)
1273 def set_value(self, *args):
1275 set_value(Bonded self, FloatKey a0, IMP::Float a1)
1276 set_value(Bonded self, IntKey a0, IMP::Int a1)
1277 set_value(Bonded self, StringKey a0, IMP::String a1)
1278 set_value(Bonded self, ParticleIndexKey a0, Particle a1)
1279 set_value(Bonded self, ObjectKey a0, Object a1)
1281 return _IMP_atom.Bonded_set_value(self, *args)
1283 def remove_attribute(self, *args):
1285 remove_attribute(Bonded self, FloatKey a0)
1286 remove_attribute(Bonded self, IntKey a0)
1287 remove_attribute(Bonded self, StringKey a0)
1288 remove_attribute(Bonded self, ParticleIndexKey a0)
1289 remove_attribute(Bonded self, ObjectKey a0)
1291 return _IMP_atom.Bonded_remove_attribute(self, *args)
1293 def has_attribute(self, *args):
1295 has_attribute(Bonded self, FloatKey a0) -> bool
1296 has_attribute(Bonded self, IntKey a0) -> bool
1297 has_attribute(Bonded self, StringKey a0) -> bool
1298 has_attribute(Bonded self, ParticleIndexKey a0) -> bool
1299 has_attribute(Bonded self, ObjectKey a0) -> bool
1301 return _IMP_atom.Bonded_has_attribute(self, *args)
1303 def get_derivative(self, *args):
1304 """get_derivative(Bonded self, FloatKey a0) -> double"""
1305 return _IMP_atom.Bonded_get_derivative(self, *args)
1308 """get_name(Bonded self) -> std::string"""
1309 return _IMP_atom.Bonded_get_name(self)
1311 def clear_caches(self):
1312 """clear_caches(Bonded self)"""
1313 return _IMP_atom.Bonded_clear_caches(self)
1315 def set_name(self, *args):
1316 """set_name(Bonded self, std::string a0)"""
1317 return _IMP_atom.Bonded_set_name(self, *args)
1320 """set_check_level(Bonded self, IMP::base::CheckLevel a0)"""
1321 return _IMP_atom.Bonded_set_check_level(self, *args)
1323 def add_to_derivative(self, *args):
1324 """add_to_derivative(Bonded self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1325 return _IMP_atom.Bonded_add_to_derivative(self, *args)
1327 def set_is_optimized(self, *args):
1328 """set_is_optimized(Bonded self, FloatKey a0, bool a1)"""
1329 return _IMP_atom.Bonded_set_is_optimized(self, *args)
1331 def get_is_optimized(self, *args):
1332 """get_is_optimized(Bonded self, FloatKey a0) -> bool"""
1333 return _IMP_atom.Bonded_get_is_optimized(self, *args)
1336 """get_check_level(Bonded self) -> IMP::base::CheckLevel"""
1337 return _IMP_atom.Bonded_get_check_level(self)
1339 def __eq__(self, *args):
1341 __eq__(Bonded self, Bonded o) -> bool
1342 __eq__(Bonded self, Particle d) -> bool
1344 return _IMP_atom.Bonded___eq__(self, *args)
1346 def __ne__(self, *args):
1348 __ne__(Bonded self, Bonded o) -> bool
1349 __ne__(Bonded self, Particle d) -> bool
1351 return _IMP_atom.Bonded___ne__(self, *args)
1353 def __le__(self, *args):
1355 __le__(Bonded self, Bonded o) -> bool
1356 __le__(Bonded self, Particle d) -> bool
1358 return _IMP_atom.Bonded___le__(self, *args)
1360 def __lt__(self, *args):
1362 __lt__(Bonded self, Bonded o) -> bool
1363 __lt__(Bonded self, Particle d) -> bool
1365 return _IMP_atom.Bonded___lt__(self, *args)
1367 def __ge__(self, *args):
1369 __ge__(Bonded self, Bonded o) -> bool
1370 __ge__(Bonded self, Particle d) -> bool
1372 return _IMP_atom.Bonded___ge__(self, *args)
1374 def __gt__(self, *args):
1376 __gt__(Bonded self, Bonded o) -> bool
1377 __gt__(Bonded self, Particle d) -> bool
1379 return _IMP_atom.Bonded___gt__(self, *args)
1382 """__str__(Bonded self) -> std::string"""
1383 return _IMP_atom.Bonded___str__(self)
1386 """__repr__(Bonded self) -> std::string"""
1387 return _IMP_atom.Bonded___repr__(self)
1389 __swig_destroy__ = _IMP_atom.delete_Bonded
1390 __del__ =
lambda self :
None;
1391 Bonded_swigregister = _IMP_atom.Bonded_swigregister
1392 Bonded_swigregister(Bonded)
1394 def Bonded_decorate_particle(*args):
1395 """Bonded_decorate_particle(Particle p) -> Bonded"""
1396 return _IMP_atom.Bonded_decorate_particle(*args)
1398 def Bonded_setup_particle(*args):
1400 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Bonded
1401 Bonded_setup_particle(_ParticleAdaptor decorator) -> Bonded
1403 return _IMP_atom.Bonded_setup_particle(*args)
1405 def Bonded_get_is_setup(*args):
1407 get_is_setup(_ParticleAdaptor p) -> bool
1408 Bonded_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
1410 return _IMP_atom.Bonded_get_is_setup(*args)
1415 create_custom_bond(Bonded a, Bonded b, IMP::Float length, IMP::Float stiffness=-1) -> Bond
1416 create_custom_bond(Bonded a, Bonded b, IMP::Float length) -> Bond
1418 return _IMP_atom.create_custom_bond(*args)
1422 create_bond(Bonded a, Bonded b, IMP::Int t) -> Bond
1423 create_bond(Bonded a, Bonded b, Bond o) -> Bond
1425 return _IMP_atom.create_bond(*args)
1428 """destroy_bond(Bond b)"""
1429 return _IMP_atom.destroy_bond(*args)
1432 """get_bond(Bonded a, Bonded b) -> Bond"""
1433 return _IMP_atom.get_bond(*args)
1435 """Proxy of C++ IMP::atom::BondGeometry class"""
1436 __swig_setmethods__ = {}
1438 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondGeometry, name, value)
1439 __swig_getmethods__ = {}
1441 __getattr__ =
lambda self, name: _swig_getattr(self, BondGeometry, name)
1442 def __init__(self, *args):
1444 __init__(IMP::atom::BondGeometry self, Particle p) -> BondGeometry
1445 __init__(IMP::atom::BondGeometry self, Bond d) -> BondGeometry
1447 this = _IMP_atom.new_BondGeometry(*args)
1448 try: self.this.append(this)
1449 except: self.this = this
1450 def get_version_info(self):
1451 """get_version_info(BondGeometry self) -> VersionInfo"""
1452 return _IMP_atom.BondGeometry_get_version_info(self)
1455 """__str__(BondGeometry self) -> std::string"""
1456 return _IMP_atom.BondGeometry___str__(self)
1459 """__repr__(BondGeometry self) -> std::string"""
1460 return _IMP_atom.BondGeometry___repr__(self)
1463 return _object_cast_to_BondGeometry(o)
1464 get_from = staticmethod(get_from)
1466 BondGeometry_swigregister = _IMP_atom.BondGeometry_swigregister
1467 BondGeometry_swigregister(BondGeometry)
1470 """Proxy of C++ IMP::atom::BondsGeometry class"""
1471 __swig_setmethods__ = {}
1473 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondsGeometry, name, value)
1474 __swig_getmethods__ = {}
1476 __getattr__ =
lambda self, name: _swig_getattr(self, BondsGeometry, name)
1477 def __init__(self, *args):
1478 """__init__(IMP::atom::BondsGeometry self, SingletonContainer sc) -> BondsGeometry"""
1479 this = _IMP_atom.new_BondsGeometry(*args)
1480 try: self.this.append(this)
1481 except: self.this = this
1482 def get_version_info(self):
1483 """get_version_info(BondsGeometry self) -> VersionInfo"""
1484 return _IMP_atom.BondsGeometry_get_version_info(self)
1487 """__str__(BondsGeometry self) -> std::string"""
1488 return _IMP_atom.BondsGeometry___str__(self)
1491 """__repr__(BondsGeometry self) -> std::string"""
1492 return _IMP_atom.BondsGeometry___repr__(self)
1495 return _object_cast_to_BondsGeometry(o)
1496 get_from = staticmethod(get_from)
1498 BondsGeometry_swigregister = _IMP_atom.BondsGeometry_swigregister
1499 BondsGeometry_swigregister(BondsGeometry)
1502 """Proxy of C++ IMP::atom::Hierarchy class"""
1503 __swig_setmethods__ = {}
1504 for _s
in [
IMP.core.Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
1505 __setattr__ =
lambda self, name, value: _swig_setattr(self, Hierarchy, name, value)
1506 __swig_getmethods__ = {}
1507 for _s
in [
IMP.core.Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
1508 __getattr__ =
lambda self, name: _swig_getattr(self, Hierarchy, name)
1509 def decorate_particle(*args):
1510 """decorate_particle(Particle p) -> Hierarchy"""
1511 return _IMP_atom.Hierarchy_decorate_particle(*args)
1513 if _newclass:decorate_particle = staticmethod(decorate_particle)
1514 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
1515 def particle_is_instance(*args):
1517 particle_is_instance(Particle p) -> bool
1518 particle_is_instance(Model m, IMP::kernel::ParticleIndex p) -> bool
1520 return _IMP_atom.Hierarchy_particle_is_instance(*args)
1522 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
1523 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
1524 def __init__(self, *args):
1526 __init__(IMP::atom::Hierarchy self, Model m, IMP::kernel::ParticleIndex pi) -> Hierarchy
1527 __init__(IMP::atom::Hierarchy self, _ParticleAdaptor pi) -> Hierarchy
1528 __init__(IMP::atom::Hierarchy self) -> Hierarchy
1529 __init__(IMP::atom::Hierarchy self, Hierarchy h) -> Hierarchy
1531 this = _IMP_atom.new_Hierarchy(*args)
1532 try: self.this.append(this)
1533 except: self.this = this
1534 def setup_particle(*args):
1536 setup_particle(Particle p, _ParticleIndexesAdaptor children) -> Hierarchy
1537 setup_particle(Particle p) -> Hierarchy
1538 setup_particle(Model m, IMP::kernel::ParticleIndex pi, _ParticleIndexesAdaptor children=IMP::kernel::ParticleIndexesAdaptor()) -> Hierarchy
1539 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Hierarchy
1541 return _IMP_atom.Hierarchy_setup_particle(*args)
1543 if _newclass:setup_particle = staticmethod(setup_particle)
1544 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
1545 def get_is_setup(*args):
1547 get_is_setup(Particle p) -> bool
1548 get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
1550 return _IMP_atom.Hierarchy_get_is_setup(*args)
1552 if _newclass:get_is_setup = staticmethod(get_is_setup)
1553 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
1554 def get_is_valid(self, *args):
1555 """get_is_valid(Hierarchy self, bool print_info) -> bool"""
1556 return _IMP_atom.Hierarchy_get_is_valid(self, *args)
1558 def add_child(self, *args):
1559 """add_child(Hierarchy self, Hierarchy o)"""
1560 return _IMP_atom.Hierarchy_add_child(self, *args)
1562 def get_child(self, *args):
1563 """get_child(Hierarchy self, unsigned int i) -> Hierarchy"""
1564 return _IMP_atom.Hierarchy_get_child(self, *args)
1566 def get_children(self):
1567 """get_children(Hierarchy self) -> IMP::atom::Hierarchies"""
1568 return _IMP_atom.Hierarchy_get_children(self)
1570 def get_parent(self):
1571 """get_parent(Hierarchy self) -> Hierarchy"""
1572 return _IMP_atom.Hierarchy_get_parent(self)
1574 def get_as_atom(self):
1575 """get_as_atom(Hierarchy self) -> Atom"""
1576 return _IMP_atom.Hierarchy_get_as_atom(self)
1578 def get_as_residue(self):
1579 """get_as_residue(Hierarchy self) -> Residue"""
1580 return _IMP_atom.Hierarchy_get_as_residue(self)
1582 def get_as_chain(self):
1583 """get_as_chain(Hierarchy self) -> Chain"""
1584 return _IMP_atom.Hierarchy_get_as_chain(self)
1586 def get_as_molecule(self):
1587 """get_as_molecule(Hierarchy self) -> Molecule"""
1588 return _IMP_atom.Hierarchy_get_as_molecule(self)
1590 def get_as_domain(self):
1591 """get_as_domain(Hierarchy self) -> Domain"""
1592 return _IMP_atom.Hierarchy_get_as_domain(self)
1594 def get_as_fragment(self):
1595 """get_as_fragment(Hierarchy self) -> Fragment"""
1596 return _IMP_atom.Hierarchy_get_as_fragment(self)
1598 def get_as_xyz(self):
1599 """get_as_xyz(Hierarchy self) -> XYZ"""
1600 return _IMP_atom.Hierarchy_get_as_xyz(self)
1602 def get_as_xyzr(self):
1603 """get_as_xyzr(Hierarchy self) -> XYZR"""
1604 return _IMP_atom.Hierarchy_get_as_xyzr(self)
1606 def get_as_mass(self):
1607 """get_as_mass(Hierarchy self) -> Mass"""
1608 return _IMP_atom.Hierarchy_get_as_mass(self)
1611 """get_traits() -> HierarchyTraits"""
1612 return _IMP_atom.Hierarchy_get_traits()
1614 if _newclass:get_traits = staticmethod(get_traits)
1615 __swig_getmethods__[
"get_traits"] =
lambda x: get_traits
1616 def show(self, *args):
1618 show(Hierarchy self, _ostream out, std::string delimiter)
1619 show(Hierarchy self, _ostream out=std::cout)
1620 show(Hierarchy self)
1622 return _IMP_atom.Hierarchy_show(self, *args)
1624 def add_attribute(self, *args):
1626 add_attribute(Hierarchy self, FloatKey k, IMP::Float v, bool opt)
1627 add_attribute(Hierarchy self, FloatKey a0, IMP::Float a1)
1628 add_attribute(Hierarchy self, IntKey a0, IMP::Int a1)
1629 add_attribute(Hierarchy self, StringKey a0, IMP::String a1)
1630 add_attribute(Hierarchy self, ParticleIndexKey a0, Particle a1)
1631 add_attribute(Hierarchy self, ObjectKey a0, Object a1)
1633 return _IMP_atom.Hierarchy_add_attribute(self, *args)
1635 def get_value(self, *args):
1637 get_value(Hierarchy self, FloatKey a0) -> IMP::Float
1638 get_value(Hierarchy self, IntKey a0) -> IMP::Int
1639 get_value(Hierarchy self, StringKey a0) -> IMP::String
1640 get_value(Hierarchy self, ParticleIndexKey a0) -> Particle
1641 get_value(Hierarchy self, ObjectKey a0) -> Object
1643 return _IMP_atom.Hierarchy_get_value(self, *args)
1645 def set_value(self, *args):
1647 set_value(Hierarchy self, FloatKey a0, IMP::Float a1)
1648 set_value(Hierarchy self, IntKey a0, IMP::Int a1)
1649 set_value(Hierarchy self, StringKey a0, IMP::String a1)
1650 set_value(Hierarchy self, ParticleIndexKey a0, Particle a1)
1651 set_value(Hierarchy self, ObjectKey a0, Object a1)
1653 return _IMP_atom.Hierarchy_set_value(self, *args)
1655 def remove_attribute(self, *args):
1657 remove_attribute(Hierarchy self, FloatKey a0)
1658 remove_attribute(Hierarchy self, IntKey a0)
1659 remove_attribute(Hierarchy self, StringKey a0)
1660 remove_attribute(Hierarchy self, ParticleIndexKey a0)
1661 remove_attribute(Hierarchy self, ObjectKey a0)
1663 return _IMP_atom.Hierarchy_remove_attribute(self, *args)
1665 def has_attribute(self, *args):
1667 has_attribute(Hierarchy self, FloatKey a0) -> bool
1668 has_attribute(Hierarchy self, IntKey a0) -> bool
1669 has_attribute(Hierarchy self, StringKey a0) -> bool
1670 has_attribute(Hierarchy self, ParticleIndexKey a0) -> bool
1671 has_attribute(Hierarchy self, ObjectKey a0) -> bool
1673 return _IMP_atom.Hierarchy_has_attribute(self, *args)
1675 def get_derivative(self, *args):
1676 """get_derivative(Hierarchy self, FloatKey a0) -> double"""
1677 return _IMP_atom.Hierarchy_get_derivative(self, *args)
1680 """get_name(Hierarchy self) -> std::string"""
1681 return _IMP_atom.Hierarchy_get_name(self)
1683 def clear_caches(self):
1684 """clear_caches(Hierarchy self)"""
1685 return _IMP_atom.Hierarchy_clear_caches(self)
1687 def set_name(self, *args):
1688 """set_name(Hierarchy self, std::string a0)"""
1689 return _IMP_atom.Hierarchy_set_name(self, *args)
1692 """set_check_level(Hierarchy self, IMP::base::CheckLevel a0)"""
1693 return _IMP_atom.Hierarchy_set_check_level(self, *args)
1695 def add_to_derivative(self, *args):
1696 """add_to_derivative(Hierarchy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1697 return _IMP_atom.Hierarchy_add_to_derivative(self, *args)
1699 def set_is_optimized(self, *args):
1700 """set_is_optimized(Hierarchy self, FloatKey a0, bool a1)"""
1701 return _IMP_atom.Hierarchy_set_is_optimized(self, *args)
1703 def get_is_optimized(self, *args):
1704 """get_is_optimized(Hierarchy self, FloatKey a0) -> bool"""
1705 return _IMP_atom.Hierarchy_get_is_optimized(self, *args)
1708 """get_check_level(Hierarchy self) -> IMP::base::CheckLevel"""
1709 return _IMP_atom.Hierarchy_get_check_level(self)
1711 def __eq__(self, *args):
1713 __eq__(Hierarchy self, Hierarchy o) -> bool
1714 __eq__(Hierarchy self, Particle d) -> bool
1716 return _IMP_atom.Hierarchy___eq__(self, *args)
1718 def __ne__(self, *args):
1720 __ne__(Hierarchy self, Hierarchy o) -> bool
1721 __ne__(Hierarchy self, Particle d) -> bool
1723 return _IMP_atom.Hierarchy___ne__(self, *args)
1725 def __le__(self, *args):
1727 __le__(Hierarchy self, Hierarchy o) -> bool
1728 __le__(Hierarchy self, Particle d) -> bool
1730 return _IMP_atom.Hierarchy___le__(self, *args)
1732 def __lt__(self, *args):
1734 __lt__(Hierarchy self, Hierarchy o) -> bool
1735 __lt__(Hierarchy self, Particle d) -> bool
1737 return _IMP_atom.Hierarchy___lt__(self, *args)
1739 def __ge__(self, *args):
1741 __ge__(Hierarchy self, Hierarchy o) -> bool
1742 __ge__(Hierarchy self, Particle d) -> bool
1744 return _IMP_atom.Hierarchy___ge__(self, *args)
1746 def __gt__(self, *args):
1748 __gt__(Hierarchy self, Hierarchy o) -> bool
1749 __gt__(Hierarchy self, Particle d) -> bool
1751 return _IMP_atom.Hierarchy___gt__(self, *args)
1754 """__str__(Hierarchy self) -> std::string"""
1755 return _IMP_atom.Hierarchy___str__(self)
1758 """__repr__(Hierarchy self) -> std::string"""
1759 return _IMP_atom.Hierarchy___repr__(self)
1761 __swig_destroy__ = _IMP_atom.delete_Hierarchy
1762 __del__ =
lambda self :
None;
1763 Hierarchy_swigregister = _IMP_atom.Hierarchy_swigregister
1764 Hierarchy_swigregister(Hierarchy)
1766 def Hierarchy_decorate_particle(*args):
1767 """Hierarchy_decorate_particle(Particle p) -> Hierarchy"""
1768 return _IMP_atom.Hierarchy_decorate_particle(*args)
1770 def Hierarchy_particle_is_instance(*args):
1772 particle_is_instance(Particle p) -> bool
1773 Hierarchy_particle_is_instance(Model m, IMP::kernel::ParticleIndex p) -> bool
1775 return _IMP_atom.Hierarchy_particle_is_instance(*args)
1777 def Hierarchy_setup_particle(*args):
1779 setup_particle(Particle p, _ParticleIndexesAdaptor children) -> Hierarchy
1780 setup_particle(Particle p) -> Hierarchy
1781 setup_particle(Model m, IMP::kernel::ParticleIndex pi, _ParticleIndexesAdaptor children=IMP::kernel::ParticleIndexesAdaptor()) -> Hierarchy
1782 Hierarchy_setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Hierarchy
1784 return _IMP_atom.Hierarchy_setup_particle(*args)
1786 def Hierarchy_get_is_setup(*args):
1788 get_is_setup(Particle p) -> bool
1789 Hierarchy_get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
1791 return _IMP_atom.Hierarchy_get_is_setup(*args)
1793 def Hierarchy_get_traits():
1794 """Hierarchy_get_traits() -> HierarchyTraits"""
1795 return _IMP_atom.Hierarchy_get_traits()
1797 ATOM_TYPE = _IMP_atom.ATOM_TYPE
1798 RESIDUE_TYPE = _IMP_atom.RESIDUE_TYPE
1799 CHAIN_TYPE = _IMP_atom.CHAIN_TYPE
1800 MOLECULE_TYPE = _IMP_atom.MOLECULE_TYPE
1801 DOMAIN_TYPE = _IMP_atom.DOMAIN_TYPE
1802 FRAGMENT_TYPE = _IMP_atom.FRAGMENT_TYPE
1803 XYZ_TYPE = _IMP_atom.XYZ_TYPE
1804 XYZR_TYPE = _IMP_atom.XYZR_TYPE
1805 MASS_TYPE = _IMP_atom.MASS_TYPE
1808 """get_by_type(Hierarchy mhd, IMP::atom::GetByType t) -> IMP::atom::Hierarchies"""
1809 return _IMP_atom.get_by_type(*args)
1812 """create_fragment(IMP::atom::Hierarchies const & ps) -> Hierarchy"""
1813 return _IMP_atom.create_fragment(*args)
1816 """get_internal_bonds(Hierarchy mhd) -> IMP::atom::Bonds"""
1817 return _IMP_atom.get_internal_bonds(*args)
1820 """get_root(Hierarchy h) -> Hierarchy"""
1821 return _IMP_atom.get_root(*args)
1825 show(Hierarchy h, _ostream out=std::cout)
1828 return _IMP_atom.show(*args)
1832 create_rigid_body(IMP::atom::Hierarchies const & h, std::string name=std::string("created rigid body")) -> RigidBody
1833 create_rigid_body(IMP::atom::Hierarchies const & h) -> RigidBody
1834 create_rigid_body(Hierarchy h) -> RigidBody
1836 return _IMP_atom.create_rigid_body(*args)
1839 """create_compatible_rigid_body(Hierarchy h, Hierarchy reference) -> RigidBody"""
1840 return _IMP_atom.create_compatible_rigid_body(*args)
1842 def setup_as_rigid_body(*args):
1843 """setup_as_rigid_body(Hierarchy h) -> RigidBody"""
1844 return _IMP_atom.setup_as_rigid_body(*args)
1847 """get_is_heterogen(Hierarchy h) -> bool"""
1848 return _IMP_atom.get_is_heterogen(*args)
1851 """create_clone(Hierarchy d) -> Hierarchy"""
1852 return _IMP_atom.create_clone(*args)
1855 """create_clone_one(Hierarchy d) -> Hierarchy"""
1856 return _IMP_atom.create_clone_one(*args)
1859 """destroy(Hierarchy d)"""
1860 return _IMP_atom.destroy(*args)
1863 """get_bounding_box(Hierarchy h) -> BoundingBox3D"""
1864 return _IMP_atom.get_bounding_box(*args)
1867 """get_bounding_sphere(Hierarchy h) -> Sphere3D"""
1868 return _IMP_atom.get_bounding_sphere(*args)
1870 """Proxy of C++ IMP::atom::Angle class"""
1871 __swig_setmethods__ = {}
1872 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
1873 __setattr__ =
lambda self, name, value: _swig_setattr(self, Angle, name, value)
1874 __swig_getmethods__ = {}
1875 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
1876 __getattr__ =
lambda self, name: _swig_getattr(self, Angle, name)
1877 def __init__(self, *args):
1879 __init__(IMP::atom::Angle self) -> Angle
1880 __init__(IMP::atom::Angle self, Model m, ::IMP::kernel::ParticleIndex id) -> Angle
1881 __init__(IMP::atom::Angle self, _ParticleAdaptor d) -> Angle
1883 this = _IMP_atom.new_Angle(*args)
1884 try: self.this.append(this)
1885 except: self.this = this
1886 def decorate_particle(*args):
1887 """decorate_particle(Particle p) -> Angle"""
1888 return _IMP_atom.Angle_decorate_particle(*args)
1890 if _newclass:decorate_particle = staticmethod(decorate_particle)
1891 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
1892 def show(self, *args):
1894 show(Angle self, _ostream out=std::cout)
1897 return _IMP_atom.Angle_show(self, *args)
1899 def setup_particle(*args):
1901 setup_particle(Model m, IMP::kernel::ParticleIndex pi, XYZ a, XYZ b, XYZ c) -> Angle
1902 setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c) -> Angle
1904 return _IMP_atom.Angle_setup_particle(*args)
1906 if _newclass:setup_particle = staticmethod(setup_particle)
1907 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
1908 def get_is_setup(*args):
1910 get_is_setup(_ParticleAdaptor p) -> bool
1911 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
1913 return _IMP_atom.Angle_get_is_setup(*args)
1915 if _newclass:get_is_setup = staticmethod(get_is_setup)
1916 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
1917 def get_particle(self, *args):
1919 get_particle(Angle self) -> Particle
1920 get_particle(Angle self, unsigned int i) -> Particle
1922 return _IMP_atom.Angle_get_particle(self, *args)
1924 def get_ideal(self):
1925 """get_ideal(Angle self) -> IMP::Float"""
1926 return _IMP_atom.Angle_get_ideal(self)
1928 def set_ideal(self, *args):
1929 """set_ideal(Angle self, IMP::Float t)"""
1930 return _IMP_atom.Angle_set_ideal(self, *args)
1932 def get_stiffness(self):
1933 """get_stiffness(Angle self) -> IMP::Float"""
1934 return _IMP_atom.Angle_get_stiffness(self)
1936 def set_stiffness(self, *args):
1937 """set_stiffness(Angle self, IMP::Float t)"""
1938 return _IMP_atom.Angle_set_stiffness(self, *args)
1940 def get_particle_key(*args):
1941 """get_particle_key(unsigned int i) -> ParticleIndexKey"""
1942 return _IMP_atom.Angle_get_particle_key(*args)
1944 if _newclass:get_particle_key = staticmethod(get_particle_key)
1945 __swig_getmethods__[
"get_particle_key"] =
lambda x: get_particle_key
1946 def get_ideal_key():
1947 """get_ideal_key() -> FloatKey"""
1948 return _IMP_atom.Angle_get_ideal_key()
1950 if _newclass:get_ideal_key = staticmethod(get_ideal_key)
1951 __swig_getmethods__[
"get_ideal_key"] =
lambda x: get_ideal_key
1952 def get_stiffness_key():
1953 """get_stiffness_key() -> FloatKey"""
1954 return _IMP_atom.Angle_get_stiffness_key()
1956 if _newclass:get_stiffness_key = staticmethod(get_stiffness_key)
1957 __swig_getmethods__[
"get_stiffness_key"] =
lambda x: get_stiffness_key
1958 def add_attribute(self, *args):
1960 add_attribute(Angle self, FloatKey k, IMP::Float v, bool opt)
1961 add_attribute(Angle self, FloatKey a0, IMP::Float a1)
1962 add_attribute(Angle self, IntKey a0, IMP::Int a1)
1963 add_attribute(Angle self, StringKey a0, IMP::String a1)
1964 add_attribute(Angle self, ParticleIndexKey a0, Particle a1)
1965 add_attribute(Angle self, ObjectKey a0, Object a1)
1967 return _IMP_atom.Angle_add_attribute(self, *args)
1969 def get_value(self, *args):
1971 get_value(Angle self, FloatKey a0) -> IMP::Float
1972 get_value(Angle self, IntKey a0) -> IMP::Int
1973 get_value(Angle self, StringKey a0) -> IMP::String
1974 get_value(Angle self, ParticleIndexKey a0) -> Particle
1975 get_value(Angle self, ObjectKey a0) -> Object
1977 return _IMP_atom.Angle_get_value(self, *args)
1979 def set_value(self, *args):
1981 set_value(Angle self, FloatKey a0, IMP::Float a1)
1982 set_value(Angle self, IntKey a0, IMP::Int a1)
1983 set_value(Angle self, StringKey a0, IMP::String a1)
1984 set_value(Angle self, ParticleIndexKey a0, Particle a1)
1985 set_value(Angle self, ObjectKey a0, Object a1)
1987 return _IMP_atom.Angle_set_value(self, *args)
1989 def remove_attribute(self, *args):
1991 remove_attribute(Angle self, FloatKey a0)
1992 remove_attribute(Angle self, IntKey a0)
1993 remove_attribute(Angle self, StringKey a0)
1994 remove_attribute(Angle self, ParticleIndexKey a0)
1995 remove_attribute(Angle self, ObjectKey a0)
1997 return _IMP_atom.Angle_remove_attribute(self, *args)
1999 def has_attribute(self, *args):
2001 has_attribute(Angle self, FloatKey a0) -> bool
2002 has_attribute(Angle self, IntKey a0) -> bool
2003 has_attribute(Angle self, StringKey a0) -> bool
2004 has_attribute(Angle self, ParticleIndexKey a0) -> bool
2005 has_attribute(Angle self, ObjectKey a0) -> bool
2007 return _IMP_atom.Angle_has_attribute(self, *args)
2009 def get_derivative(self, *args):
2010 """get_derivative(Angle self, FloatKey a0) -> double"""
2011 return _IMP_atom.Angle_get_derivative(self, *args)
2014 """get_name(Angle self) -> std::string"""
2015 return _IMP_atom.Angle_get_name(self)
2017 def clear_caches(self):
2018 """clear_caches(Angle self)"""
2019 return _IMP_atom.Angle_clear_caches(self)
2021 def set_name(self, *args):
2022 """set_name(Angle self, std::string a0)"""
2023 return _IMP_atom.Angle_set_name(self, *args)
2026 """set_check_level(Angle self, IMP::base::CheckLevel a0)"""
2027 return _IMP_atom.Angle_set_check_level(self, *args)
2029 def add_to_derivative(self, *args):
2030 """add_to_derivative(Angle self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2031 return _IMP_atom.Angle_add_to_derivative(self, *args)
2033 def set_is_optimized(self, *args):
2034 """set_is_optimized(Angle self, FloatKey a0, bool a1)"""
2035 return _IMP_atom.Angle_set_is_optimized(self, *args)
2037 def get_is_optimized(self, *args):
2038 """get_is_optimized(Angle self, FloatKey a0) -> bool"""
2039 return _IMP_atom.Angle_get_is_optimized(self, *args)
2042 """get_check_level(Angle self) -> IMP::base::CheckLevel"""
2043 return _IMP_atom.Angle_get_check_level(self)
2045 def __eq__(self, *args):
2047 __eq__(Angle self, Angle o) -> bool
2048 __eq__(Angle self, Particle d) -> bool
2050 return _IMP_atom.Angle___eq__(self, *args)
2052 def __ne__(self, *args):
2054 __ne__(Angle self, Angle o) -> bool
2055 __ne__(Angle self, Particle d) -> bool
2057 return _IMP_atom.Angle___ne__(self, *args)
2059 def __le__(self, *args):
2061 __le__(Angle self, Angle o) -> bool
2062 __le__(Angle self, Particle d) -> bool
2064 return _IMP_atom.Angle___le__(self, *args)
2066 def __lt__(self, *args):
2068 __lt__(Angle self, Angle o) -> bool
2069 __lt__(Angle self, Particle d) -> bool
2071 return _IMP_atom.Angle___lt__(self, *args)
2073 def __ge__(self, *args):
2075 __ge__(Angle self, Angle o) -> bool
2076 __ge__(Angle self, Particle d) -> bool
2078 return _IMP_atom.Angle___ge__(self, *args)
2080 def __gt__(self, *args):
2082 __gt__(Angle self, Angle o) -> bool
2083 __gt__(Angle self, Particle d) -> bool
2085 return _IMP_atom.Angle___gt__(self, *args)
2088 """__str__(Angle self) -> std::string"""
2089 return _IMP_atom.Angle___str__(self)
2092 """__repr__(Angle self) -> std::string"""
2093 return _IMP_atom.Angle___repr__(self)
2095 __swig_destroy__ = _IMP_atom.delete_Angle
2096 __del__ =
lambda self :
None;
2097 Angle_swigregister = _IMP_atom.Angle_swigregister
2098 Angle_swigregister(Angle)
2100 def Angle_decorate_particle(*args):
2101 """Angle_decorate_particle(Particle p) -> Angle"""
2102 return _IMP_atom.Angle_decorate_particle(*args)
2104 def Angle_setup_particle(*args):
2106 setup_particle(Model m, IMP::kernel::ParticleIndex pi, XYZ a, XYZ b, XYZ c) -> Angle
2107 Angle_setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c) -> Angle
2109 return _IMP_atom.Angle_setup_particle(*args)
2111 def Angle_get_is_setup(*args):
2113 get_is_setup(_ParticleAdaptor p) -> bool
2114 Angle_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
2116 return _IMP_atom.Angle_get_is_setup(*args)
2118 def Angle_get_particle_key(*args):
2119 """Angle_get_particle_key(unsigned int i) -> ParticleIndexKey"""
2120 return _IMP_atom.Angle_get_particle_key(*args)
2122 def Angle_get_ideal_key():
2123 """Angle_get_ideal_key() -> FloatKey"""
2124 return _IMP_atom.Angle_get_ideal_key()
2126 def Angle_get_stiffness_key():
2127 """Angle_get_stiffness_key() -> FloatKey"""
2128 return _IMP_atom.Angle_get_stiffness_key()
2131 """Proxy of C++ IMP::atom::Dihedral class"""
2132 __swig_setmethods__ = {}
2133 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2134 __setattr__ =
lambda self, name, value: _swig_setattr(self, Dihedral, name, value)
2135 __swig_getmethods__ = {}
2136 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2137 __getattr__ =
lambda self, name: _swig_getattr(self, Dihedral, name)
2138 def __init__(self, *args):
2140 __init__(IMP::atom::Dihedral self) -> Dihedral
2141 __init__(IMP::atom::Dihedral self, Model m, ::IMP::kernel::ParticleIndex id) -> Dihedral
2142 __init__(IMP::atom::Dihedral self, _ParticleAdaptor d) -> Dihedral
2144 this = _IMP_atom.new_Dihedral(*args)
2145 try: self.this.append(this)
2146 except: self.this = this
2147 def decorate_particle(*args):
2148 """decorate_particle(Particle p) -> Dihedral"""
2149 return _IMP_atom.Dihedral_decorate_particle(*args)
2151 if _newclass:decorate_particle = staticmethod(decorate_particle)
2152 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
2153 def show(self, *args):
2155 show(Dihedral self, _ostream out=std::cout)
2158 return _IMP_atom.Dihedral_show(self, *args)
2160 def setup_particle(*args):
2162 setup_particle(Model m, IMP::kernel::ParticleIndex pi, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2163 setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2165 return _IMP_atom.Dihedral_setup_particle(*args)
2167 if _newclass:setup_particle = staticmethod(setup_particle)
2168 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
2169 def get_is_setup(*args):
2171 get_is_setup(_ParticleAdaptor p) -> bool
2172 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
2174 return _IMP_atom.Dihedral_get_is_setup(*args)
2176 if _newclass:get_is_setup = staticmethod(get_is_setup)
2177 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
2178 def get_particle(self, *args):
2180 get_particle(Dihedral self) -> Particle
2181 get_particle(Dihedral self, unsigned int i) -> Particle
2183 return _IMP_atom.Dihedral_get_particle(self, *args)
2185 def get_ideal(self):
2186 """get_ideal(Dihedral self) -> IMP::Float"""
2187 return _IMP_atom.Dihedral_get_ideal(self)
2189 def set_ideal(self, *args):
2190 """set_ideal(Dihedral self, IMP::Float t)"""
2191 return _IMP_atom.Dihedral_set_ideal(self, *args)
2193 def get_multiplicity(self):
2194 """get_multiplicity(Dihedral self) -> IMP::Int"""
2195 return _IMP_atom.Dihedral_get_multiplicity(self)
2197 def set_multiplicity(self, *args):
2198 """set_multiplicity(Dihedral self, IMP::Int t)"""
2199 return _IMP_atom.Dihedral_set_multiplicity(self, *args)
2201 def get_stiffness(self):
2202 """get_stiffness(Dihedral self) -> IMP::Float"""
2203 return _IMP_atom.Dihedral_get_stiffness(self)
2205 def set_stiffness(self, *args):
2206 """set_stiffness(Dihedral self, IMP::Float t)"""
2207 return _IMP_atom.Dihedral_set_stiffness(self, *args)
2209 def get_particle_key(*args):
2210 """get_particle_key(unsigned int i) -> ParticleIndexKey"""
2211 return _IMP_atom.Dihedral_get_particle_key(*args)
2213 if _newclass:get_particle_key = staticmethod(get_particle_key)
2214 __swig_getmethods__[
"get_particle_key"] =
lambda x: get_particle_key
2215 def get_ideal_key():
2216 """get_ideal_key() -> FloatKey"""
2217 return _IMP_atom.Dihedral_get_ideal_key()
2219 if _newclass:get_ideal_key = staticmethod(get_ideal_key)
2220 __swig_getmethods__[
"get_ideal_key"] =
lambda x: get_ideal_key
2221 def get_multiplicity_key():
2222 """get_multiplicity_key() -> IntKey"""
2223 return _IMP_atom.Dihedral_get_multiplicity_key()
2225 if _newclass:get_multiplicity_key = staticmethod(get_multiplicity_key)
2226 __swig_getmethods__[
"get_multiplicity_key"] =
lambda x: get_multiplicity_key
2227 def get_stiffness_key():
2228 """get_stiffness_key() -> FloatKey"""
2229 return _IMP_atom.Dihedral_get_stiffness_key()
2231 if _newclass:get_stiffness_key = staticmethod(get_stiffness_key)
2232 __swig_getmethods__[
"get_stiffness_key"] =
lambda x: get_stiffness_key
2233 def add_attribute(self, *args):
2235 add_attribute(Dihedral self, FloatKey k, IMP::Float v, bool opt)
2236 add_attribute(Dihedral self, FloatKey a0, IMP::Float a1)
2237 add_attribute(Dihedral self, IntKey a0, IMP::Int a1)
2238 add_attribute(Dihedral self, StringKey a0, IMP::String a1)
2239 add_attribute(Dihedral self, ParticleIndexKey a0, Particle a1)
2240 add_attribute(Dihedral self, ObjectKey a0, Object a1)
2242 return _IMP_atom.Dihedral_add_attribute(self, *args)
2244 def get_value(self, *args):
2246 get_value(Dihedral self, FloatKey a0) -> IMP::Float
2247 get_value(Dihedral self, IntKey a0) -> IMP::Int
2248 get_value(Dihedral self, StringKey a0) -> IMP::String
2249 get_value(Dihedral self, ParticleIndexKey a0) -> Particle
2250 get_value(Dihedral self, ObjectKey a0) -> Object
2252 return _IMP_atom.Dihedral_get_value(self, *args)
2254 def set_value(self, *args):
2256 set_value(Dihedral self, FloatKey a0, IMP::Float a1)
2257 set_value(Dihedral self, IntKey a0, IMP::Int a1)
2258 set_value(Dihedral self, StringKey a0, IMP::String a1)
2259 set_value(Dihedral self, ParticleIndexKey a0, Particle a1)
2260 set_value(Dihedral self, ObjectKey a0, Object a1)
2262 return _IMP_atom.Dihedral_set_value(self, *args)
2264 def remove_attribute(self, *args):
2266 remove_attribute(Dihedral self, FloatKey a0)
2267 remove_attribute(Dihedral self, IntKey a0)
2268 remove_attribute(Dihedral self, StringKey a0)
2269 remove_attribute(Dihedral self, ParticleIndexKey a0)
2270 remove_attribute(Dihedral self, ObjectKey a0)
2272 return _IMP_atom.Dihedral_remove_attribute(self, *args)
2274 def has_attribute(self, *args):
2276 has_attribute(Dihedral self, FloatKey a0) -> bool
2277 has_attribute(Dihedral self, IntKey a0) -> bool
2278 has_attribute(Dihedral self, StringKey a0) -> bool
2279 has_attribute(Dihedral self, ParticleIndexKey a0) -> bool
2280 has_attribute(Dihedral self, ObjectKey a0) -> bool
2282 return _IMP_atom.Dihedral_has_attribute(self, *args)
2284 def get_derivative(self, *args):
2285 """get_derivative(Dihedral self, FloatKey a0) -> double"""
2286 return _IMP_atom.Dihedral_get_derivative(self, *args)
2289 """get_name(Dihedral self) -> std::string"""
2290 return _IMP_atom.Dihedral_get_name(self)
2292 def clear_caches(self):
2293 """clear_caches(Dihedral self)"""
2294 return _IMP_atom.Dihedral_clear_caches(self)
2296 def set_name(self, *args):
2297 """set_name(Dihedral self, std::string a0)"""
2298 return _IMP_atom.Dihedral_set_name(self, *args)
2301 """set_check_level(Dihedral self, IMP::base::CheckLevel a0)"""
2302 return _IMP_atom.Dihedral_set_check_level(self, *args)
2304 def add_to_derivative(self, *args):
2305 """add_to_derivative(Dihedral self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2306 return _IMP_atom.Dihedral_add_to_derivative(self, *args)
2308 def set_is_optimized(self, *args):
2309 """set_is_optimized(Dihedral self, FloatKey a0, bool a1)"""
2310 return _IMP_atom.Dihedral_set_is_optimized(self, *args)
2312 def get_is_optimized(self, *args):
2313 """get_is_optimized(Dihedral self, FloatKey a0) -> bool"""
2314 return _IMP_atom.Dihedral_get_is_optimized(self, *args)
2317 """get_check_level(Dihedral self) -> IMP::base::CheckLevel"""
2318 return _IMP_atom.Dihedral_get_check_level(self)
2320 def __eq__(self, *args):
2322 __eq__(Dihedral self, Dihedral o) -> bool
2323 __eq__(Dihedral self, Particle d) -> bool
2325 return _IMP_atom.Dihedral___eq__(self, *args)
2327 def __ne__(self, *args):
2329 __ne__(Dihedral self, Dihedral o) -> bool
2330 __ne__(Dihedral self, Particle d) -> bool
2332 return _IMP_atom.Dihedral___ne__(self, *args)
2334 def __le__(self, *args):
2336 __le__(Dihedral self, Dihedral o) -> bool
2337 __le__(Dihedral self, Particle d) -> bool
2339 return _IMP_atom.Dihedral___le__(self, *args)
2341 def __lt__(self, *args):
2343 __lt__(Dihedral self, Dihedral o) -> bool
2344 __lt__(Dihedral self, Particle d) -> bool
2346 return _IMP_atom.Dihedral___lt__(self, *args)
2348 def __ge__(self, *args):
2350 __ge__(Dihedral self, Dihedral o) -> bool
2351 __ge__(Dihedral self, Particle d) -> bool
2353 return _IMP_atom.Dihedral___ge__(self, *args)
2355 def __gt__(self, *args):
2357 __gt__(Dihedral self, Dihedral o) -> bool
2358 __gt__(Dihedral self, Particle d) -> bool
2360 return _IMP_atom.Dihedral___gt__(self, *args)
2363 """__str__(Dihedral self) -> std::string"""
2364 return _IMP_atom.Dihedral___str__(self)
2367 """__repr__(Dihedral self) -> std::string"""
2368 return _IMP_atom.Dihedral___repr__(self)
2370 __swig_destroy__ = _IMP_atom.delete_Dihedral
2371 __del__ =
lambda self :
None;
2372 Dihedral_swigregister = _IMP_atom.Dihedral_swigregister
2373 Dihedral_swigregister(Dihedral)
2375 def Dihedral_decorate_particle(*args):
2376 """Dihedral_decorate_particle(Particle p) -> Dihedral"""
2377 return _IMP_atom.Dihedral_decorate_particle(*args)
2379 def Dihedral_setup_particle(*args):
2381 setup_particle(Model m, IMP::kernel::ParticleIndex pi, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2382 Dihedral_setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2384 return _IMP_atom.Dihedral_setup_particle(*args)
2386 def Dihedral_get_is_setup(*args):
2388 get_is_setup(_ParticleAdaptor p) -> bool
2389 Dihedral_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
2391 return _IMP_atom.Dihedral_get_is_setup(*args)
2393 def Dihedral_get_particle_key(*args):
2394 """Dihedral_get_particle_key(unsigned int i) -> ParticleIndexKey"""
2395 return _IMP_atom.Dihedral_get_particle_key(*args)
2397 def Dihedral_get_ideal_key():
2398 """Dihedral_get_ideal_key() -> FloatKey"""
2399 return _IMP_atom.Dihedral_get_ideal_key()
2401 def Dihedral_get_multiplicity_key():
2402 """Dihedral_get_multiplicity_key() -> IntKey"""
2403 return _IMP_atom.Dihedral_get_multiplicity_key()
2405 def Dihedral_get_stiffness_key():
2406 """Dihedral_get_stiffness_key() -> FloatKey"""
2407 return _IMP_atom.Dihedral_get_stiffness_key()
2410 """Proxy of C++ IMP::atom::SmoothingFunction class"""
2411 __swig_setmethods__ = {}
2412 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2413 __setattr__ =
lambda self, name, value: _swig_setattr(self, SmoothingFunction, name, value)
2414 __swig_getmethods__ = {}
2415 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2416 __getattr__ =
lambda self, name: _swig_getattr(self, SmoothingFunction, name)
2417 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined - class is abstract")
2418 def __call__(self, *args):
2420 __call__(SmoothingFunction self, double score, double distance) -> double
2421 __call__(SmoothingFunction self, double score, double deriv, double distance) -> IMP::DerivativePair
2423 return _IMP_atom.SmoothingFunction___call__(self, *args)
2425 __swig_destroy__ = _IMP_atom.delete_SmoothingFunction
2426 __del__ =
lambda self :
None;
2428 """__str__(SmoothingFunction self) -> std::string"""
2429 return _IMP_atom.SmoothingFunction___str__(self)
2432 """__repr__(SmoothingFunction self) -> std::string"""
2433 return _IMP_atom.SmoothingFunction___repr__(self)
2436 return _object_cast_to_SmoothingFunction(o)
2437 get_from = staticmethod(get_from)
2439 SmoothingFunction_swigregister = _IMP_atom.SmoothingFunction_swigregister
2440 SmoothingFunction_swigregister(SmoothingFunction)
2442 class ForceSwitch(SmoothingFunction):
2443 """Proxy of C++ IMP::atom::ForceSwitch class"""
2444 __swig_setmethods__ = {}
2445 for _s
in [SmoothingFunction]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2446 __setattr__ =
lambda self, name, value: _swig_setattr(self, ForceSwitch, name, value)
2447 __swig_getmethods__ = {}
2448 for _s
in [SmoothingFunction]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2449 __getattr__ =
lambda self, name: _swig_getattr(self, ForceSwitch, name)
2450 def __init__(self, *args):
2451 """__init__(IMP::atom::ForceSwitch self, double min_distance, double max_distance) -> ForceSwitch"""
2452 this = _IMP_atom.new_ForceSwitch(*args)
2453 try: self.this.append(this)
2454 except: self.this = this
2455 def __call__(self, *args):
2457 __call__(ForceSwitch self, double score, double distance) -> double
2458 __call__(ForceSwitch self, double score, double deriv, double distance) -> IMP::DerivativePair
2460 return _IMP_atom.ForceSwitch___call__(self, *args)
2462 def get_version_info(self):
2463 """get_version_info(ForceSwitch self) -> VersionInfo"""
2464 return _IMP_atom.ForceSwitch_get_version_info(self)
2467 """__str__(ForceSwitch self) -> std::string"""
2468 return _IMP_atom.ForceSwitch___str__(self)
2471 """__repr__(ForceSwitch self) -> std::string"""
2472 return _IMP_atom.ForceSwitch___repr__(self)
2475 return _object_cast_to_ForceSwitch(o)
2476 get_from = staticmethod(get_from)
2478 ForceSwitch_swigregister = _IMP_atom.ForceSwitch_swigregister
2479 ForceSwitch_swigregister(ForceSwitch)
2482 """Proxy of C++ IMP::atom::AngleSingletonScore class"""
2483 __swig_setmethods__ = {}
2485 __setattr__ =
lambda self, name, value: _swig_setattr(self, AngleSingletonScore, name, value)
2486 __swig_getmethods__ = {}
2488 __getattr__ =
lambda self, name: _swig_getattr(self, AngleSingletonScore, name)
2489 def __init__(self, *args):
2490 """__init__(IMP::atom::AngleSingletonScore self, UnaryFunction f) -> AngleSingletonScore"""
2491 this = _IMP_atom.new_AngleSingletonScore(*args)
2492 try: self.this.append(this)
2493 except: self.this = this
2494 def do_get_inputs(self, *args):
2495 """do_get_inputs(AngleSingletonScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2496 return _IMP_atom.AngleSingletonScore_do_get_inputs(self, *args)
2498 def get_version_info(self):
2499 """get_version_info(AngleSingletonScore self) -> VersionInfo"""
2500 return _IMP_atom.AngleSingletonScore_get_version_info(self)
2503 """__str__(AngleSingletonScore self) -> std::string"""
2504 return _IMP_atom.AngleSingletonScore___str__(self)
2507 """__repr__(AngleSingletonScore self) -> std::string"""
2508 return _IMP_atom.AngleSingletonScore___repr__(self)
2511 return _object_cast_to_AngleSingletonScore(o)
2512 get_from = staticmethod(get_from)
2514 AngleSingletonScore_swigregister = _IMP_atom.AngleSingletonScore_swigregister
2515 AngleSingletonScore_swigregister(AngleSingletonScore)
2518 """Proxy of C++ IMP::atom::BondEndpointsRefiner class"""
2519 __swig_setmethods__ = {}
2520 for _s
in [
IMP.kernel.Refiner]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2521 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondEndpointsRefiner, name, value)
2522 __swig_getmethods__ = {}
2523 for _s
in [
IMP.kernel.Refiner]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2524 __getattr__ =
lambda self, name: _swig_getattr(self, BondEndpointsRefiner, name)
2526 """__init__(IMP::atom::BondEndpointsRefiner self) -> BondEndpointsRefiner"""
2527 this = _IMP_atom.new_BondEndpointsRefiner()
2528 try: self.this.append(this)
2529 except: self.this = this
2530 def do_get_inputs(self, *args):
2531 """do_get_inputs(BondEndpointsRefiner self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2532 return _IMP_atom.BondEndpointsRefiner_do_get_inputs(self, *args)
2534 def get_version_info(self):
2535 """get_version_info(BondEndpointsRefiner self) -> VersionInfo"""
2536 return _IMP_atom.BondEndpointsRefiner_get_version_info(self)
2539 """__str__(BondEndpointsRefiner self) -> std::string"""
2540 return _IMP_atom.BondEndpointsRefiner___str__(self)
2543 """__repr__(BondEndpointsRefiner self) -> std::string"""
2544 return _IMP_atom.BondEndpointsRefiner___repr__(self)
2547 return _object_cast_to_BondEndpointsRefiner(o)
2548 get_from = staticmethod(get_from)
2550 BondEndpointsRefiner_swigregister = _IMP_atom.BondEndpointsRefiner_swigregister
2551 BondEndpointsRefiner_swigregister(BondEndpointsRefiner)
2554 """Proxy of C++ IMP::atom::BondPairContainer class"""
2555 __swig_setmethods__ = {}
2557 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondPairContainer, name, value)
2558 __swig_getmethods__ = {}
2560 __getattr__ =
lambda self, name: _swig_getattr(self, BondPairContainer, name)
2561 def __init__(self, *args):
2562 """__init__(IMP::atom::BondPairContainer self, SingletonContainer sc) -> BondPairContainer"""
2563 this = _IMP_atom.new_BondPairContainer(*args)
2564 try: self.this.append(this)
2565 except: self.this = this
2566 def do_get_inputs(self):
2567 """do_get_inputs(BondPairContainer self) -> IMP::kernel::ModelObjectsTemp"""
2568 return _IMP_atom.BondPairContainer_do_get_inputs(self)
2570 def do_apply(self, *args):
2571 """do_apply(BondPairContainer self, PairModifier sm)"""
2572 return _IMP_atom.BondPairContainer_do_apply(self, *args)
2574 def get_version_info(self):
2575 """get_version_info(BondPairContainer self) -> VersionInfo"""
2576 return _IMP_atom.BondPairContainer_get_version_info(self)
2579 """__str__(BondPairContainer self) -> std::string"""
2580 return _IMP_atom.BondPairContainer___str__(self)
2583 """__repr__(BondPairContainer self) -> std::string"""
2584 return _IMP_atom.BondPairContainer___repr__(self)
2587 return _object_cast_to_BondPairContainer(o)
2588 get_from = staticmethod(get_from)
2590 BondPairContainer_swigregister = _IMP_atom.BondPairContainer_swigregister
2591 BondPairContainer_swigregister(BondPairContainer)
2594 """Proxy of C++ IMP::atom::BondSingletonScore class"""
2595 __swig_setmethods__ = {}
2597 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondSingletonScore, name, value)
2598 __swig_getmethods__ = {}
2600 __getattr__ =
lambda self, name: _swig_getattr(self, BondSingletonScore, name)
2601 def __init__(self, *args):
2602 """__init__(IMP::atom::BondSingletonScore self, UnaryFunction f) -> BondSingletonScore"""
2603 this = _IMP_atom.new_BondSingletonScore(*args)
2604 try: self.this.append(this)
2605 except: self.this = this
2606 def get_unary_function(self):
2607 """get_unary_function(BondSingletonScore self) -> UnaryFunction"""
2608 return _IMP_atom.BondSingletonScore_get_unary_function(self)
2610 def do_get_inputs(self, *args):
2611 """do_get_inputs(BondSingletonScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2612 return _IMP_atom.BondSingletonScore_do_get_inputs(self, *args)
2614 def get_version_info(self):
2615 """get_version_info(BondSingletonScore self) -> VersionInfo"""
2616 return _IMP_atom.BondSingletonScore_get_version_info(self)
2619 """__str__(BondSingletonScore self) -> std::string"""
2620 return _IMP_atom.BondSingletonScore___str__(self)
2623 """__repr__(BondSingletonScore self) -> std::string"""
2624 return _IMP_atom.BondSingletonScore___repr__(self)
2627 return _object_cast_to_BondSingletonScore(o)
2628 get_from = staticmethod(get_from)
2630 BondSingletonScore_swigregister = _IMP_atom.BondSingletonScore_swigregister
2631 BondSingletonScore_swigregister(BondSingletonScore)
2634 """Proxy of C++ IMP::atom::DihedralSingletonScore class"""
2635 __swig_setmethods__ = {}
2637 __setattr__ =
lambda self, name, value: _swig_setattr(self, DihedralSingletonScore, name, value)
2638 __swig_getmethods__ = {}
2640 __getattr__ =
lambda self, name: _swig_getattr(self, DihedralSingletonScore, name)
2642 """__init__(IMP::atom::DihedralSingletonScore self) -> DihedralSingletonScore"""
2643 this = _IMP_atom.new_DihedralSingletonScore()
2644 try: self.this.append(this)
2645 except: self.this = this
2646 def do_get_inputs(self, *args):
2647 """do_get_inputs(DihedralSingletonScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2648 return _IMP_atom.DihedralSingletonScore_do_get_inputs(self, *args)
2650 def get_version_info(self):
2651 """get_version_info(DihedralSingletonScore self) -> VersionInfo"""
2652 return _IMP_atom.DihedralSingletonScore_get_version_info(self)
2655 """__str__(DihedralSingletonScore self) -> std::string"""
2656 return _IMP_atom.DihedralSingletonScore___str__(self)
2659 """__repr__(DihedralSingletonScore self) -> std::string"""
2660 return _IMP_atom.DihedralSingletonScore___repr__(self)
2663 return _object_cast_to_DihedralSingletonScore(o)
2664 get_from = staticmethod(get_from)
2666 DihedralSingletonScore_swigregister = _IMP_atom.DihedralSingletonScore_swigregister
2667 DihedralSingletonScore_swigregister(DihedralSingletonScore)
2670 """Proxy of C++ IMP::atom::ImproperSingletonScore class"""
2671 __swig_setmethods__ = {}
2673 __setattr__ =
lambda self, name, value: _swig_setattr(self, ImproperSingletonScore, name, value)
2674 __swig_getmethods__ = {}
2676 __getattr__ =
lambda self, name: _swig_getattr(self, ImproperSingletonScore, name)
2677 def __init__(self, *args):
2678 """__init__(IMP::atom::ImproperSingletonScore self, UnaryFunction f) -> ImproperSingletonScore"""
2679 this = _IMP_atom.new_ImproperSingletonScore(*args)
2680 try: self.this.append(this)
2681 except: self.this = this
2682 def do_get_inputs(self, *args):
2683 """do_get_inputs(ImproperSingletonScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2684 return _IMP_atom.ImproperSingletonScore_do_get_inputs(self, *args)
2686 def get_version_info(self):
2687 """get_version_info(ImproperSingletonScore self) -> VersionInfo"""
2688 return _IMP_atom.ImproperSingletonScore_get_version_info(self)
2691 """__str__(ImproperSingletonScore self) -> std::string"""
2692 return _IMP_atom.ImproperSingletonScore___str__(self)
2695 """__repr__(ImproperSingletonScore self) -> std::string"""
2696 return _IMP_atom.ImproperSingletonScore___repr__(self)
2699 return _object_cast_to_ImproperSingletonScore(o)
2700 get_from = staticmethod(get_from)
2702 ImproperSingletonScore_swigregister = _IMP_atom.ImproperSingletonScore_swigregister
2703 ImproperSingletonScore_swigregister(ImproperSingletonScore)
2706 """Proxy of C++ IMP::atom::CoverBond class"""
2707 __swig_setmethods__ = {}
2709 __setattr__ =
lambda self, name, value: _swig_setattr(self, CoverBond, name, value)
2710 __swig_getmethods__ = {}
2712 __getattr__ =
lambda self, name: _swig_getattr(self, CoverBond, name)
2714 """__init__(IMP::atom::CoverBond self) -> CoverBond"""
2715 this = _IMP_atom.new_CoverBond()
2716 try: self.this.append(this)
2717 except: self.this = this
2718 def do_get_inputs(self, *args):
2719 """do_get_inputs(CoverBond self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2720 return _IMP_atom.CoverBond_do_get_inputs(self, *args)
2722 def do_get_outputs(self, *args):
2723 """do_get_outputs(CoverBond self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2724 return _IMP_atom.CoverBond_do_get_outputs(self, *args)
2726 def get_version_info(self):
2727 """get_version_info(CoverBond self) -> VersionInfo"""
2728 return _IMP_atom.CoverBond_get_version_info(self)
2731 """__str__(CoverBond self) -> std::string"""
2732 return _IMP_atom.CoverBond___str__(self)
2735 """__repr__(CoverBond self) -> std::string"""
2736 return _IMP_atom.CoverBond___repr__(self)
2739 return _object_cast_to_CoverBond(o)
2740 get_from = staticmethod(get_from)
2742 CoverBond_swigregister = _IMP_atom.CoverBond_swigregister
2743 CoverBond_swigregister(CoverBond)
2746 """Proxy of C++ IMP::atom::Simulator class"""
2747 __swig_setmethods__ = {}
2748 for _s
in [
IMP.kernel.Optimizer]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2749 __setattr__ =
lambda self, name, value: _swig_setattr(self, Simulator, name, value)
2750 __swig_getmethods__ = {}
2751 for _s
in [
IMP.kernel.Optimizer]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2752 __getattr__ =
lambda self, name: _swig_getattr(self, Simulator, name)
2753 def __init__(self, *args):
2755 __init__(IMP::atom::Simulator self, Model m, std::string name="Simulator %1%", double wave_factor=1.0) -> Simulator
2756 __init__(IMP::atom::Simulator self, Model m, std::string name="Simulator %1%") -> Simulator
2757 __init__(IMP::atom::Simulator self, Model m) -> Simulator
2759 if self.__class__ == Simulator:
2763 this = _IMP_atom.new_Simulator(_self, *args)
2764 try: self.this.append(this)
2765 except: self.this = this
2766 if self.__class__ != Simulator:
2768 IMP.base._director_objects.register(self)
2772 def simulate(self, *args):
2773 """simulate(Simulator self, double time_in_fs) -> double"""
2774 return _IMP_atom.Simulator_simulate(self, *args)
2776 def simulate_wave(self, *args):
2778 simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0, double base=1.5) -> double
2779 simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0) -> double
2780 simulate_wave(Simulator self, double time_in_fs) -> double
2782 return _IMP_atom.Simulator_simulate_wave(self, *args)
2784 def get_temperature(self):
2785 """get_temperature(Simulator self) -> double"""
2786 return _IMP_atom.Simulator_get_temperature(self)
2788 def set_temperature(self, *args):
2789 """set_temperature(Simulator self, double d)"""
2790 return _IMP_atom.Simulator_set_temperature(self, *args)
2792 def set_maximum_time_step(self, *args):
2793 """set_maximum_time_step(Simulator self, double ts)"""
2794 return _IMP_atom.Simulator_set_maximum_time_step(self, *args)
2796 def get_maximum_time_step(self):
2797 """get_maximum_time_step(Simulator self) -> double"""
2798 return _IMP_atom.Simulator_get_maximum_time_step(self)
2800 def get_last_time_step(self):
2801 """get_last_time_step(Simulator self) -> double"""
2802 return _IMP_atom.Simulator_get_last_time_step(self)
2804 def set_time_step(self, *args):
2805 """set_time_step(Simulator self, double ts)"""
2806 return _IMP_atom.Simulator_set_time_step(self, *args)
2809 """get_kt(Simulator self) -> double"""
2810 return _IMP_atom.Simulator_get_kt(self)
2812 def get_current_time(self):
2813 """get_current_time(Simulator self) -> double"""
2814 return _IMP_atom.Simulator_get_current_time(self)
2816 def set_current_time(self, *args):
2817 """set_current_time(Simulator self, double ct)"""
2818 return _IMP_atom.Simulator_set_current_time(self, *args)
2820 def get_simulation_particles(self):
2821 """get_simulation_particles(Simulator self) -> IMP::kernel::ParticlesTemp"""
2822 return _IMP_atom.Simulator_get_simulation_particles(self)
2824 def get_simulation_particle_indexes(self):
2825 """get_simulation_particle_indexes(Simulator self) -> IMP::kernel::ParticleIndexes"""
2826 return _IMP_atom.Simulator_get_simulation_particle_indexes(self)
2828 def remove_particle(self, *args):
2829 """remove_particle(Simulator self, Particle d)"""
2830 return _IMP_atom.Simulator_remove_particle(self, *args)
2832 def remove_particles(self, *args):
2833 """remove_particles(Simulator self, IMP::kernel::Particles const & d)"""
2834 return _IMP_atom.Simulator_remove_particles(self, *args)
2836 def set_particles(self, *args):
2837 """set_particles(Simulator self, IMP::kernel::Particles const & ps)"""
2838 return _IMP_atom.Simulator_set_particles(self, *args)
2840 def set_particles_order(self, *args):
2841 """set_particles_order(Simulator self, IMP::kernel::Particles const & objs)"""
2842 return _IMP_atom.Simulator_set_particles_order(self, *args)
2845 """add_particle(Simulator self, Particle obj) -> unsigned int"""
2846 return _IMP_atom.Simulator_add_particle(self, *args)
2849 """add_particles(Simulator self, IMP::kernel::Particles const & objs)"""
2850 return _IMP_atom.Simulator_add_particles(self, *args)
2852 def clear_particles(self):
2853 """clear_particles(Simulator self)"""
2854 return _IMP_atom.Simulator_clear_particles(self)
2856 def get_number_of_particles(self):
2857 """get_number_of_particles(Simulator self) -> unsigned int"""
2858 return _IMP_atom.Simulator_get_number_of_particles(self)
2860 def get_has_particles(self):
2861 """get_has_particles(Simulator self) -> bool"""
2862 return _IMP_atom.Simulator_get_has_particles(self)
2864 def get_particle(self, *args):
2865 """get_particle(Simulator self, unsigned int i) -> Particle"""
2866 return _IMP_atom.Simulator_get_particle(self, *args)
2869 """get_particles(Simulator self) -> IMP::kernel::Particles"""
2870 return _IMP_atom.Simulator_get_particles(self)
2872 def reserve_particles(self, *args):
2873 """reserve_particles(Simulator self, unsigned int sz)"""
2874 return _IMP_atom.Simulator_reserve_particles(self, *args)
2876 def do_optimize(self, *args):
2877 """do_optimize(Simulator self, unsigned int max_steps) -> IMP::Float"""
2878 return _IMP_atom.Simulator_do_optimize(self, *args)
2880 def setup(self, *args):
2881 """setup(Simulator self, IMP::kernel::ParticleIndexes const & arg0)"""
2882 return _IMP_atom.Simulator_setup(self, *args)
2884 def do_step(self, *args):
2885 """do_step(Simulator self, IMP::kernel::ParticleIndexes const & sc, double dt) -> double"""
2886 return _IMP_atom.Simulator_do_step(self, *args)
2888 def get_is_simulation_particle(self, *args):
2889 """get_is_simulation_particle(Simulator self, IMP::kernel::ParticleIndex p) -> bool"""
2890 return _IMP_atom.Simulator_get_is_simulation_particle(self, *args)
2893 """__str__(Simulator self) -> std::string"""
2894 return _IMP_atom.Simulator___str__(self)
2897 """__repr__(Simulator self) -> std::string"""
2898 return _IMP_atom.Simulator___repr__(self)
2901 return _object_cast_to_Simulator(o)
2902 get_from = staticmethod(get_from)
2904 def get_type_name(self):
2905 return self.__class__.__name__
2906 def do_show(self, out):
2908 def get_version_info(self):
2909 if"IMP::atom" ==
"IMP":
2910 return VersionInfo(
"python",
"0")
2912 return IMP.VersionInfo(
"python",
"0")
2914 return _object_cast_to_Simulator(o)
2915 get_from = staticmethod(get_from)
2917 __swig_destroy__ = _IMP_atom.delete_Simulator
2918 __del__ =
lambda self :
None;
2919 def __disown__(self):
2921 _IMP_atom.disown_Simulator(self)
2922 return weakref_proxy(self)
2923 def handle_set_has_required_score_states(self, *args):
2924 """handle_set_has_required_score_states(Simulator self, bool arg0)"""
2925 return _IMP_atom.Simulator_handle_set_has_required_score_states(self, *args)
2927 def do_get_inputs(self):
2928 """do_get_inputs(Simulator self) -> IMP::kernel::ModelObjectsTemp"""
2929 return _IMP_atom.Simulator_do_get_inputs(self)
2931 def do_get_outputs(self):
2932 """do_get_outputs(Simulator self) -> IMP::kernel::ModelObjectsTemp"""
2933 return _IMP_atom.Simulator_do_get_outputs(self)
2935 def do_get_interactions(self):
2936 """do_get_interactions(Simulator self) -> IMP::kernel::ModelObjectsTemps"""
2937 return _IMP_atom.Simulator_do_get_interactions(self)
2939 Simulator_swigregister = _IMP_atom.Simulator_swigregister
2940 Simulator_swigregister(Simulator)
2943 def get_energy_in_femto_joules(*args):
2944 """get_energy_in_femto_joules(double energy_in_kcal_per_mol) -> double"""
2945 return _IMP_atom.get_energy_in_femto_joules(*args)
2947 def get_force_in_femto_newtons(*args):
2948 """get_force_in_femto_newtons(double force_in_kcal_per_mol_per_angstrom) -> double"""
2949 return _IMP_atom.get_force_in_femto_newtons(*args)
2951 def get_spring_constant_in_femto_newtons_per_angstrom(*args):
2952 """get_spring_constant_in_femto_newtons_per_angstrom(double k_in_kcal_per_mol_per_angstrom_square) -> double"""
2953 return _IMP_atom.get_spring_constant_in_femto_newtons_per_angstrom(*args)
2954 class BrownianDynamics(Simulator):
2955 """Proxy of C++ IMP::atom::BrownianDynamics class"""
2956 __swig_setmethods__ = {}
2957 for _s
in [Simulator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2958 __setattr__ =
lambda self, name, value: _swig_setattr(self, BrownianDynamics, name, value)
2959 __swig_getmethods__ = {}
2960 for _s
in [Simulator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2961 __getattr__ =
lambda self, name: _swig_getattr(self, BrownianDynamics, name)
2962 def __init__(self, *args):
2964 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name="BrownianDynamics%1%", double wave_factor=1.0) -> BrownianDynamics
2965 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name="BrownianDynamics%1%") -> BrownianDynamics
2966 __init__(IMP::atom::BrownianDynamics self, Model m) -> BrownianDynamics
2968 this = _IMP_atom.new_BrownianDynamics(*args)
2969 try: self.this.append(this)
2970 except: self.this = this
2971 def set_maximum_move(self, *args):
2972 """set_maximum_move(BrownianDynamics self, double ms)"""
2973 return _IMP_atom.BrownianDynamics_set_maximum_move(self, *args)
2975 def set_use_stochastic_runge_kutta(self, *args):
2976 """set_use_stochastic_runge_kutta(BrownianDynamics self, bool tf)"""
2977 return _IMP_atom.BrownianDynamics_set_use_stochastic_runge_kutta(self, *args)
2979 def get_version_info(self):
2980 """get_version_info(BrownianDynamics self) -> VersionInfo"""
2981 return _IMP_atom.BrownianDynamics_get_version_info(self)
2984 """__str__(BrownianDynamics self) -> std::string"""
2985 return _IMP_atom.BrownianDynamics___str__(self)
2988 """__repr__(BrownianDynamics self) -> std::string"""
2989 return _IMP_atom.BrownianDynamics___repr__(self)
2992 return _object_cast_to_BrownianDynamics(o)
2993 get_from = staticmethod(get_from)
2995 BrownianDynamics_swigregister = _IMP_atom.BrownianDynamics_swigregister
2996 BrownianDynamics_swigregister(BrownianDynamics)
3000 """get_maximum_time_step_estimate(BrownianDynamics bd) -> double"""
3001 return _IMP_atom.get_maximum_time_step_estimate(*args)
3003 def get_harmonic_sigma(*args):
3004 """get_harmonic_sigma(double D, double f) -> double"""
3005 return _IMP_atom.get_harmonic_sigma(*args)
3007 """Proxy of C++ IMP::atom::Diffusion class"""
3008 __swig_setmethods__ = {}
3009 for _s
in [
IMP.core.XYZ]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
3010 __setattr__ =
lambda self, name, value: _swig_setattr(self, Diffusion, name, value)
3011 __swig_getmethods__ = {}
3012 for _s
in [
IMP.core.XYZ]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
3013 __getattr__ =
lambda self, name: _swig_getattr(self, Diffusion, name)
3014 def __init__(self, *args):
3016 __init__(IMP::atom::Diffusion self) -> Diffusion
3017 __init__(IMP::atom::Diffusion self, Model m, ::IMP::kernel::ParticleIndex id) -> Diffusion
3018 __init__(IMP::atom::Diffusion self, _ParticleAdaptor d) -> Diffusion
3020 this = _IMP_atom.new_Diffusion(*args)
3021 try: self.this.append(this)
3022 except: self.this = this
3023 def decorate_particle(*args):
3024 """decorate_particle(Particle p) -> Diffusion"""
3025 return _IMP_atom.Diffusion_decorate_particle(*args)
3027 if _newclass:decorate_particle = staticmethod(decorate_particle)
3028 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
3029 def show(self, *args):
3031 show(Diffusion self, _ostream out=std::cout)
3032 show(Diffusion self)
3034 return _IMP_atom.Diffusion_show(self, *args)
3036 def setup_particle(*args):
3038 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float D) -> Diffusion
3039 setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
3040 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
3041 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
3042 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Diffusion
3043 setup_particle(_ParticleAdaptor decorator) -> Diffusion
3045 return _IMP_atom.Diffusion_setup_particle(*args)
3047 if _newclass:setup_particle = staticmethod(setup_particle)
3048 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
3049 def get_is_setup(*args):
3051 get_is_setup(_ParticleAdaptor p) -> bool
3052 get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
3054 return _IMP_atom.Diffusion_get_is_setup(*args)
3056 if _newclass:get_is_setup = staticmethod(get_is_setup)
3057 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
3058 def set_diffusion_coefficient(self, *args):
3059 """set_diffusion_coefficient(Diffusion self, double d)"""
3060 return _IMP_atom.Diffusion_set_diffusion_coefficient(self, *args)
3063 """get_diffusion_coefficient(Diffusion self) -> double"""
3064 return _IMP_atom.Diffusion_get_diffusion_coefficient(self)
3066 def get_diffusion_coefficient_key():
3067 """get_diffusion_coefficient_key() -> FloatKey"""
3068 return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
3070 if _newclass:get_diffusion_coefficient_key = staticmethod(get_diffusion_coefficient_key)
3071 __swig_getmethods__[
"get_diffusion_coefficient_key"] =
lambda x: get_diffusion_coefficient_key
3072 def add_attribute(self, *args):
3074 add_attribute(Diffusion self, FloatKey k, IMP::Float v, bool opt)
3075 add_attribute(Diffusion self, FloatKey a0, IMP::Float a1)
3076 add_attribute(Diffusion self, IntKey a0, IMP::Int a1)
3077 add_attribute(Diffusion self, StringKey a0, IMP::String a1)
3078 add_attribute(Diffusion self, ParticleIndexKey a0, Particle a1)
3079 add_attribute(Diffusion self, ObjectKey a0, Object a1)
3081 return _IMP_atom.Diffusion_add_attribute(self, *args)
3083 def get_value(self, *args):
3085 get_value(Diffusion self, FloatKey a0) -> IMP::Float
3086 get_value(Diffusion self, IntKey a0) -> IMP::Int
3087 get_value(Diffusion self, StringKey a0) -> IMP::String
3088 get_value(Diffusion self, ParticleIndexKey a0) -> Particle
3089 get_value(Diffusion self, ObjectKey a0) -> Object
3091 return _IMP_atom.Diffusion_get_value(self, *args)
3093 def set_value(self, *args):
3095 set_value(Diffusion self, FloatKey a0, IMP::Float a1)
3096 set_value(Diffusion self, IntKey a0, IMP::Int a1)
3097 set_value(Diffusion self, StringKey a0, IMP::String a1)
3098 set_value(Diffusion self, ParticleIndexKey a0, Particle a1)
3099 set_value(Diffusion self, ObjectKey a0, Object a1)
3101 return _IMP_atom.Diffusion_set_value(self, *args)
3103 def remove_attribute(self, *args):
3105 remove_attribute(Diffusion self, FloatKey a0)
3106 remove_attribute(Diffusion self, IntKey a0)
3107 remove_attribute(Diffusion self, StringKey a0)
3108 remove_attribute(Diffusion self, ParticleIndexKey a0)
3109 remove_attribute(Diffusion self, ObjectKey a0)
3111 return _IMP_atom.Diffusion_remove_attribute(self, *args)
3113 def has_attribute(self, *args):
3115 has_attribute(Diffusion self, FloatKey a0) -> bool
3116 has_attribute(Diffusion self, IntKey a0) -> bool
3117 has_attribute(Diffusion self, StringKey a0) -> bool
3118 has_attribute(Diffusion self, ParticleIndexKey a0) -> bool
3119 has_attribute(Diffusion self, ObjectKey a0) -> bool
3121 return _IMP_atom.Diffusion_has_attribute(self, *args)
3123 def get_derivative(self, *args):
3124 """get_derivative(Diffusion self, FloatKey a0) -> double"""
3125 return _IMP_atom.Diffusion_get_derivative(self, *args)
3128 """get_name(Diffusion self) -> std::string"""
3129 return _IMP_atom.Diffusion_get_name(self)
3131 def clear_caches(self):
3132 """clear_caches(Diffusion self)"""
3133 return _IMP_atom.Diffusion_clear_caches(self)
3135 def set_name(self, *args):
3136 """set_name(Diffusion self, std::string a0)"""
3137 return _IMP_atom.Diffusion_set_name(self, *args)
3140 """set_check_level(Diffusion self, IMP::base::CheckLevel a0)"""
3141 return _IMP_atom.Diffusion_set_check_level(self, *args)
3143 def add_to_derivative(self, *args):
3144 """add_to_derivative(Diffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3145 return _IMP_atom.Diffusion_add_to_derivative(self, *args)
3147 def set_is_optimized(self, *args):
3148 """set_is_optimized(Diffusion self, FloatKey a0, bool a1)"""
3149 return _IMP_atom.Diffusion_set_is_optimized(self, *args)
3151 def get_is_optimized(self, *args):
3152 """get_is_optimized(Diffusion self, FloatKey a0) -> bool"""
3153 return _IMP_atom.Diffusion_get_is_optimized(self, *args)
3156 """get_check_level(Diffusion self) -> IMP::base::CheckLevel"""
3157 return _IMP_atom.Diffusion_get_check_level(self)
3159 def __eq__(self, *args):
3161 __eq__(Diffusion self, Diffusion o) -> bool
3162 __eq__(Diffusion self, Particle d) -> bool
3164 return _IMP_atom.Diffusion___eq__(self, *args)
3166 def __ne__(self, *args):
3168 __ne__(Diffusion self, Diffusion o) -> bool
3169 __ne__(Diffusion self, Particle d) -> bool
3171 return _IMP_atom.Diffusion___ne__(self, *args)
3173 def __le__(self, *args):
3175 __le__(Diffusion self, Diffusion o) -> bool
3176 __le__(Diffusion self, Particle d) -> bool
3178 return _IMP_atom.Diffusion___le__(self, *args)
3180 def __lt__(self, *args):
3182 __lt__(Diffusion self, Diffusion o) -> bool
3183 __lt__(Diffusion self, Particle d) -> bool
3185 return _IMP_atom.Diffusion___lt__(self, *args)
3187 def __ge__(self, *args):
3189 __ge__(Diffusion self, Diffusion o) -> bool
3190 __ge__(Diffusion self, Particle d) -> bool
3192 return _IMP_atom.Diffusion___ge__(self, *args)
3194 def __gt__(self, *args):
3196 __gt__(Diffusion self, Diffusion o) -> bool
3197 __gt__(Diffusion self, Particle d) -> bool
3199 return _IMP_atom.Diffusion___gt__(self, *args)
3202 """__str__(Diffusion self) -> std::string"""
3203 return _IMP_atom.Diffusion___str__(self)
3206 """__repr__(Diffusion self) -> std::string"""
3207 return _IMP_atom.Diffusion___repr__(self)
3209 __swig_destroy__ = _IMP_atom.delete_Diffusion
3210 __del__ =
lambda self :
None;
3211 Diffusion_swigregister = _IMP_atom.Diffusion_swigregister
3212 Diffusion_swigregister(Diffusion)
3214 def Diffusion_decorate_particle(*args):
3215 """Diffusion_decorate_particle(Particle p) -> Diffusion"""
3216 return _IMP_atom.Diffusion_decorate_particle(*args)
3218 def Diffusion_setup_particle(*args):
3220 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float D) -> Diffusion
3221 setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
3222 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
3223 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
3224 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Diffusion
3225 Diffusion_setup_particle(_ParticleAdaptor decorator) -> Diffusion
3227 return _IMP_atom.Diffusion_setup_particle(*args)
3229 def Diffusion_get_is_setup(*args):
3231 get_is_setup(_ParticleAdaptor p) -> bool
3232 Diffusion_get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
3234 return _IMP_atom.Diffusion_get_is_setup(*args)
3236 def Diffusion_get_diffusion_coefficient_key():
3237 """Diffusion_get_diffusion_coefficient_key() -> FloatKey"""
3238 return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
3241 def get_diffusion_coefficient_from_cm2_per_second(*args):
3242 """get_diffusion_coefficient_from_cm2_per_second(double din) -> double"""
3243 return _IMP_atom.get_diffusion_coefficient_from_cm2_per_second(*args)
3244 class RigidBodyDiffusion(Diffusion):
3245 """Proxy of C++ IMP::atom::RigidBodyDiffusion class"""
3246 __swig_setmethods__ = {}
3247 for _s
in [Diffusion]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
3248 __setattr__ =
lambda self, name, value: _swig_setattr(self, RigidBodyDiffusion, name, value)
3249 __swig_getmethods__ = {}
3250 for _s
in [Diffusion]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
3251 __getattr__ =
lambda self, name: _swig_getattr(self, RigidBodyDiffusion, name)
3252 def __init__(self, *args):
3254 __init__(IMP::atom::RigidBodyDiffusion self) -> RigidBodyDiffusion
3255 __init__(IMP::atom::RigidBodyDiffusion self, Model m, ::IMP::kernel::ParticleIndex id) -> RigidBodyDiffusion
3256 __init__(IMP::atom::RigidBodyDiffusion self, _ParticleAdaptor d) -> RigidBodyDiffusion
3258 this = _IMP_atom.new_RigidBodyDiffusion(*args)
3259 try: self.this.append(this)
3260 except: self.this = this
3261 def decorate_particle(*args):
3262 """decorate_particle(Particle p) -> RigidBodyDiffusion"""
3263 return _IMP_atom.RigidBodyDiffusion_decorate_particle(*args)
3265 if _newclass:decorate_particle = staticmethod(decorate_particle)
3266 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
3267 def show(self, *args):
3269 show(RigidBodyDiffusion self, _ostream out=std::cout)
3270 show(RigidBodyDiffusion self)
3272 return _IMP_atom.RigidBodyDiffusion_show(self, *args)
3274 def setup_particle(*args):
3276 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> RigidBodyDiffusion
3277 setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
3279 return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
3281 if _newclass:setup_particle = staticmethod(setup_particle)
3282 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
3284 """get_rotational_diffusion_coefficient(RigidBodyDiffusion self) -> double"""
3285 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient(self)
3287 def set_rotational_diffusion_coefficient(self, *args):
3288 """set_rotational_diffusion_coefficient(RigidBodyDiffusion self, double d)"""
3289 return _IMP_atom.RigidBodyDiffusion_set_rotational_diffusion_coefficient(self, *args)
3291 def get_is_setup(*args):
3293 get_is_setup(_ParticleAdaptor p) -> bool
3294 get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
3296 return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
3298 if _newclass:get_is_setup = staticmethod(get_is_setup)
3299 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
3300 def get_rotational_diffusion_coefficient_key():
3301 """get_rotational_diffusion_coefficient_key() -> FloatKey"""
3302 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
3304 if _newclass:get_rotational_diffusion_coefficient_key = staticmethod(get_rotational_diffusion_coefficient_key)
3305 __swig_getmethods__[
"get_rotational_diffusion_coefficient_key"] =
lambda x: get_rotational_diffusion_coefficient_key
3306 def add_attribute(self, *args):
3308 add_attribute(RigidBodyDiffusion self, FloatKey k, IMP::Float v, bool opt)
3309 add_attribute(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
3310 add_attribute(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
3311 add_attribute(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
3312 add_attribute(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
3313 add_attribute(RigidBodyDiffusion self, ObjectKey a0, Object a1)
3315 return _IMP_atom.RigidBodyDiffusion_add_attribute(self, *args)
3317 def get_value(self, *args):
3319 get_value(RigidBodyDiffusion self, FloatKey a0) -> IMP::Float
3320 get_value(RigidBodyDiffusion self, IntKey a0) -> IMP::Int
3321 get_value(RigidBodyDiffusion self, StringKey a0) -> IMP::String
3322 get_value(RigidBodyDiffusion self, ParticleIndexKey a0) -> Particle
3323 get_value(RigidBodyDiffusion self, ObjectKey a0) -> Object
3325 return _IMP_atom.RigidBodyDiffusion_get_value(self, *args)
3327 def set_value(self, *args):
3329 set_value(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
3330 set_value(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
3331 set_value(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
3332 set_value(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
3333 set_value(RigidBodyDiffusion self, ObjectKey a0, Object a1)
3335 return _IMP_atom.RigidBodyDiffusion_set_value(self, *args)
3337 def remove_attribute(self, *args):
3339 remove_attribute(RigidBodyDiffusion self, FloatKey a0)
3340 remove_attribute(RigidBodyDiffusion self, IntKey a0)
3341 remove_attribute(RigidBodyDiffusion self, StringKey a0)
3342 remove_attribute(RigidBodyDiffusion self, ParticleIndexKey a0)
3343 remove_attribute(RigidBodyDiffusion self, ObjectKey a0)
3345 return _IMP_atom.RigidBodyDiffusion_remove_attribute(self, *args)
3347 def has_attribute(self, *args):
3349 has_attribute(RigidBodyDiffusion self, FloatKey a0) -> bool
3350 has_attribute(RigidBodyDiffusion self, IntKey a0) -> bool
3351 has_attribute(RigidBodyDiffusion self, StringKey a0) -> bool
3352 has_attribute(RigidBodyDiffusion self, ParticleIndexKey a0) -> bool
3353 has_attribute(RigidBodyDiffusion self, ObjectKey a0) -> bool
3355 return _IMP_atom.RigidBodyDiffusion_has_attribute(self, *args)
3357 def get_derivative(self, *args):
3358 """get_derivative(RigidBodyDiffusion self, FloatKey a0) -> double"""
3359 return _IMP_atom.RigidBodyDiffusion_get_derivative(self, *args)
3362 """get_name(RigidBodyDiffusion self) -> std::string"""
3363 return _IMP_atom.RigidBodyDiffusion_get_name(self)
3365 def clear_caches(self):
3366 """clear_caches(RigidBodyDiffusion self)"""
3367 return _IMP_atom.RigidBodyDiffusion_clear_caches(self)
3369 def set_name(self, *args):
3370 """set_name(RigidBodyDiffusion self, std::string a0)"""
3371 return _IMP_atom.RigidBodyDiffusion_set_name(self, *args)
3374 """set_check_level(RigidBodyDiffusion self, IMP::base::CheckLevel a0)"""
3375 return _IMP_atom.RigidBodyDiffusion_set_check_level(self, *args)
3377 def add_to_derivative(self, *args):
3378 """add_to_derivative(RigidBodyDiffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3379 return _IMP_atom.RigidBodyDiffusion_add_to_derivative(self, *args)
3381 def set_is_optimized(self, *args):
3382 """set_is_optimized(RigidBodyDiffusion self, FloatKey a0, bool a1)"""
3383 return _IMP_atom.RigidBodyDiffusion_set_is_optimized(self, *args)
3385 def get_is_optimized(self, *args):
3386 """get_is_optimized(RigidBodyDiffusion self, FloatKey a0) -> bool"""
3387 return _IMP_atom.RigidBodyDiffusion_get_is_optimized(self, *args)
3390 """get_check_level(RigidBodyDiffusion self) -> IMP::base::CheckLevel"""
3391 return _IMP_atom.RigidBodyDiffusion_get_check_level(self)
3393 def __eq__(self, *args):
3395 __eq__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3396 __eq__(RigidBodyDiffusion self, Particle d) -> bool
3398 return _IMP_atom.RigidBodyDiffusion___eq__(self, *args)
3400 def __ne__(self, *args):
3402 __ne__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3403 __ne__(RigidBodyDiffusion self, Particle d) -> bool
3405 return _IMP_atom.RigidBodyDiffusion___ne__(self, *args)
3407 def __le__(self, *args):
3409 __le__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3410 __le__(RigidBodyDiffusion self, Particle d) -> bool
3412 return _IMP_atom.RigidBodyDiffusion___le__(self, *args)
3414 def __lt__(self, *args):
3416 __lt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3417 __lt__(RigidBodyDiffusion self, Particle d) -> bool
3419 return _IMP_atom.RigidBodyDiffusion___lt__(self, *args)
3421 def __ge__(self, *args):
3423 __ge__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3424 __ge__(RigidBodyDiffusion self, Particle d) -> bool
3426 return _IMP_atom.RigidBodyDiffusion___ge__(self, *args)
3428 def __gt__(self, *args):
3430 __gt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3431 __gt__(RigidBodyDiffusion self, Particle d) -> bool
3433 return _IMP_atom.RigidBodyDiffusion___gt__(self, *args)
3436 """__str__(RigidBodyDiffusion self) -> std::string"""
3437 return _IMP_atom.RigidBodyDiffusion___str__(self)
3440 """__repr__(RigidBodyDiffusion self) -> std::string"""
3441 return _IMP_atom.RigidBodyDiffusion___repr__(self)
3443 __swig_destroy__ = _IMP_atom.delete_RigidBodyDiffusion
3444 __del__ =
lambda self :
None;
3445 RigidBodyDiffusion_swigregister = _IMP_atom.RigidBodyDiffusion_swigregister
3446 RigidBodyDiffusion_swigregister(RigidBodyDiffusion)
3448 def RigidBodyDiffusion_decorate_particle(*args):
3449 """RigidBodyDiffusion_decorate_particle(Particle p) -> RigidBodyDiffusion"""
3450 return _IMP_atom.RigidBodyDiffusion_decorate_particle(*args)
3452 def RigidBodyDiffusion_setup_particle(*args):
3454 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> RigidBodyDiffusion
3455 RigidBodyDiffusion_setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
3457 return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
3459 def RigidBodyDiffusion_get_is_setup(*args):
3461 get_is_setup(_ParticleAdaptor p) -> bool
3462 RigidBodyDiffusion_get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
3464 return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
3466 def RigidBodyDiffusion_get_rotational_diffusion_coefficient_key():
3467 """RigidBodyDiffusion_get_rotational_diffusion_coefficient_key() -> FloatKey"""
3468 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
3470 class Chain(Hierarchy):
3471 """Proxy of C++ IMP::atom::Chain class"""
3472 __swig_setmethods__ = {}
3473 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
3474 __setattr__ =
lambda self, name, value: _swig_setattr(self, Chain, name, value)
3475 __swig_getmethods__ = {}
3476 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
3477 __getattr__ =
lambda self, name: _swig_getattr(self, Chain, name)
3478 def __init__(self, *args):
3480 __init__(IMP::atom::Chain self) -> Chain
3481 __init__(IMP::atom::Chain self, Model m, ::IMP::kernel::ParticleIndex id) -> Chain
3482 __init__(IMP::atom::Chain self, _ParticleAdaptor d) -> Chain
3484 this = _IMP_atom.new_Chain(*args)
3485 try: self.this.append(this)
3486 except: self.this = this
3487 def decorate_particle(*args):
3488 """decorate_particle(Particle p) -> Chain"""
3489 return _IMP_atom.Chain_decorate_particle(*args)
3491 if _newclass:decorate_particle = staticmethod(decorate_particle)
3492 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
3493 def show(self, *args):
3495 show(Chain self, _ostream out=std::cout)
3498 return _IMP_atom.Chain_show(self, *args)
3500 def setup_particle(*args):
3502 setup_particle(Model m, IMP::kernel::ParticleIndex pi, std::string id) -> Chain
3503 setup_particle(_ParticleAdaptor decorator, std::string id) -> Chain
3504 setup_particle(Model m, IMP::kernel::ParticleIndex pi, char id) -> Chain
3505 setup_particle(_ParticleAdaptor decorator, char id) -> Chain
3506 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Chain other) -> Chain
3507 setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
3509 return _IMP_atom.Chain_setup_particle(*args)
3511 if _newclass:setup_particle = staticmethod(setup_particle)
3512 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
3513 def get_is_setup(*args):
3515 get_is_setup(_ParticleAdaptor p) -> bool
3516 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
3518 return _IMP_atom.Chain_get_is_setup(*args)
3520 if _newclass:get_is_setup = staticmethod(get_is_setup)
3521 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
3523 """get_id(Chain self) -> std::string"""
3524 return _IMP_atom.Chain_get_id(self)
3526 def get_id_char(self):
3527 """get_id_char(Chain self) -> char"""
3528 return _IMP_atom.Chain_get_id_char(self)
3530 def set_id(self, *args):
3531 """set_id(Chain self, std::string c)"""
3532 return _IMP_atom.Chain_set_id(self, *args)
3535 """get_id_key() -> StringKey"""
3536 return _IMP_atom.Chain_get_id_key()
3538 if _newclass:get_id_key = staticmethod(get_id_key)
3539 __swig_getmethods__[
"get_id_key"] =
lambda x: get_id_key
3540 def add_attribute(self, *args):
3542 add_attribute(Chain self, FloatKey k, IMP::Float v, bool opt)
3543 add_attribute(Chain self, FloatKey a0, IMP::Float a1)
3544 add_attribute(Chain self, IntKey a0, IMP::Int a1)
3545 add_attribute(Chain self, StringKey a0, IMP::String a1)
3546 add_attribute(Chain self, ParticleIndexKey a0, Particle a1)
3547 add_attribute(Chain self, ObjectKey a0, Object a1)
3549 return _IMP_atom.Chain_add_attribute(self, *args)
3551 def get_value(self, *args):
3553 get_value(Chain self, FloatKey a0) -> IMP::Float
3554 get_value(Chain self, IntKey a0) -> IMP::Int
3555 get_value(Chain self, StringKey a0) -> IMP::String
3556 get_value(Chain self, ParticleIndexKey a0) -> Particle
3557 get_value(Chain self, ObjectKey a0) -> Object
3559 return _IMP_atom.Chain_get_value(self, *args)
3561 def set_value(self, *args):
3563 set_value(Chain self, FloatKey a0, IMP::Float a1)
3564 set_value(Chain self, IntKey a0, IMP::Int a1)
3565 set_value(Chain self, StringKey a0, IMP::String a1)
3566 set_value(Chain self, ParticleIndexKey a0, Particle a1)
3567 set_value(Chain self, ObjectKey a0, Object a1)
3569 return _IMP_atom.Chain_set_value(self, *args)
3571 def remove_attribute(self, *args):
3573 remove_attribute(Chain self, FloatKey a0)
3574 remove_attribute(Chain self, IntKey a0)
3575 remove_attribute(Chain self, StringKey a0)
3576 remove_attribute(Chain self, ParticleIndexKey a0)
3577 remove_attribute(Chain self, ObjectKey a0)
3579 return _IMP_atom.Chain_remove_attribute(self, *args)
3581 def has_attribute(self, *args):
3583 has_attribute(Chain self, FloatKey a0) -> bool
3584 has_attribute(Chain self, IntKey a0) -> bool
3585 has_attribute(Chain self, StringKey a0) -> bool
3586 has_attribute(Chain self, ParticleIndexKey a0) -> bool
3587 has_attribute(Chain self, ObjectKey a0) -> bool
3589 return _IMP_atom.Chain_has_attribute(self, *args)
3591 def get_derivative(self, *args):
3592 """get_derivative(Chain self, FloatKey a0) -> double"""
3593 return _IMP_atom.Chain_get_derivative(self, *args)
3596 """get_name(Chain self) -> std::string"""
3597 return _IMP_atom.Chain_get_name(self)
3599 def clear_caches(self):
3600 """clear_caches(Chain self)"""
3601 return _IMP_atom.Chain_clear_caches(self)
3603 def set_name(self, *args):
3604 """set_name(Chain self, std::string a0)"""
3605 return _IMP_atom.Chain_set_name(self, *args)
3608 """set_check_level(Chain self, IMP::base::CheckLevel a0)"""
3609 return _IMP_atom.Chain_set_check_level(self, *args)
3611 def add_to_derivative(self, *args):
3612 """add_to_derivative(Chain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3613 return _IMP_atom.Chain_add_to_derivative(self, *args)
3615 def set_is_optimized(self, *args):
3616 """set_is_optimized(Chain self, FloatKey a0, bool a1)"""
3617 return _IMP_atom.Chain_set_is_optimized(self, *args)
3619 def get_is_optimized(self, *args):
3620 """get_is_optimized(Chain self, FloatKey a0) -> bool"""
3621 return _IMP_atom.Chain_get_is_optimized(self, *args)
3624 """get_check_level(Chain self) -> IMP::base::CheckLevel"""
3625 return _IMP_atom.Chain_get_check_level(self)
3627 def __eq__(self, *args):
3629 __eq__(Chain self, Chain o) -> bool
3630 __eq__(Chain self, Particle d) -> bool
3632 return _IMP_atom.Chain___eq__(self, *args)
3634 def __ne__(self, *args):
3636 __ne__(Chain self, Chain o) -> bool
3637 __ne__(Chain self, Particle d) -> bool
3639 return _IMP_atom.Chain___ne__(self, *args)
3641 def __le__(self, *args):
3643 __le__(Chain self, Chain o) -> bool
3644 __le__(Chain self, Particle d) -> bool
3646 return _IMP_atom.Chain___le__(self, *args)
3648 def __lt__(self, *args):
3650 __lt__(Chain self, Chain o) -> bool
3651 __lt__(Chain self, Particle d) -> bool
3653 return _IMP_atom.Chain___lt__(self, *args)
3655 def __ge__(self, *args):
3657 __ge__(Chain self, Chain o) -> bool
3658 __ge__(Chain self, Particle d) -> bool
3660 return _IMP_atom.Chain___ge__(self, *args)
3662 def __gt__(self, *args):
3664 __gt__(Chain self, Chain o) -> bool
3665 __gt__(Chain self, Particle d) -> bool
3667 return _IMP_atom.Chain___gt__(self, *args)
3670 """__str__(Chain self) -> std::string"""
3671 return _IMP_atom.Chain___str__(self)
3674 """__repr__(Chain self) -> std::string"""
3675 return _IMP_atom.Chain___repr__(self)
3677 __swig_destroy__ = _IMP_atom.delete_Chain
3678 __del__ =
lambda self :
None;
3679 Chain_swigregister = _IMP_atom.Chain_swigregister
3680 Chain_swigregister(Chain)
3682 def Chain_decorate_particle(*args):
3683 """Chain_decorate_particle(Particle p) -> Chain"""
3684 return _IMP_atom.Chain_decorate_particle(*args)
3686 def Chain_setup_particle(*args):
3688 setup_particle(Model m, IMP::kernel::ParticleIndex pi, std::string id) -> Chain
3689 setup_particle(_ParticleAdaptor decorator, std::string id) -> Chain
3690 setup_particle(Model m, IMP::kernel::ParticleIndex pi, char id) -> Chain
3691 setup_particle(_ParticleAdaptor decorator, char id) -> Chain
3692 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Chain other) -> Chain
3693 Chain_setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
3695 return _IMP_atom.Chain_setup_particle(*args)
3697 def Chain_get_is_setup(*args):
3699 get_is_setup(_ParticleAdaptor p) -> bool
3700 Chain_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
3702 return _IMP_atom.Chain_get_is_setup(*args)
3704 def Chain_get_id_key():
3705 """Chain_get_id_key() -> StringKey"""
3706 return _IMP_atom.Chain_get_id_key()
3710 """get_chain(Hierarchy h) -> Chain"""
3711 return _IMP_atom.get_chain(*args)
3714 """get_chain_id(Hierarchy h) -> std::string"""
3715 return _IMP_atom.get_chain_id(*args)
3717 """Proxy of C++ IMP::atom::Charged class"""
3718 __swig_setmethods__ = {}
3719 for _s
in [
IMP.core.XYZ]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
3720 __setattr__ =
lambda self, name, value: _swig_setattr(self, Charged, name, value)
3721 __swig_getmethods__ = {}
3722 for _s
in [
IMP.core.XYZ]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
3723 __getattr__ =
lambda self, name: _swig_getattr(self, Charged, name)
3724 def __init__(self, *args):
3726 __init__(IMP::atom::Charged self) -> Charged
3727 __init__(IMP::atom::Charged self, Model m, ::IMP::kernel::ParticleIndex id) -> Charged
3728 __init__(IMP::atom::Charged self, _ParticleAdaptor d) -> Charged
3730 this = _IMP_atom.new_Charged(*args)
3731 try: self.this.append(this)
3732 except: self.this = this
3733 def decorate_particle(*args):
3734 """decorate_particle(Particle p) -> Charged"""
3735 return _IMP_atom.Charged_decorate_particle(*args)
3737 if _newclass:decorate_particle = staticmethod(decorate_particle)
3738 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
3739 def show(self, *args):
3741 show(Charged self, _ostream out=std::cout)
3744 return _IMP_atom.Charged_show(self, *args)
3746 def setup_particle(*args):
3748 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float charge) -> Charged
3749 setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
3750 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
3751 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
3753 return _IMP_atom.Charged_setup_particle(*args)
3755 if _newclass:setup_particle = staticmethod(setup_particle)
3756 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
3757 def get_charge(self):
3758 """get_charge(Charged self) -> IMP::Float"""
3759 return _IMP_atom.Charged_get_charge(self)
3761 def set_charge(self, *args):
3762 """set_charge(Charged self, IMP::Float t)"""
3763 return _IMP_atom.Charged_set_charge(self, *args)
3765 def get_is_setup(*args):
3767 get_is_setup(_ParticleAdaptor p) -> bool
3768 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
3770 return _IMP_atom.Charged_get_is_setup(*args)
3772 if _newclass:get_is_setup = staticmethod(get_is_setup)
3773 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
3774 def get_charge_key():
3775 """get_charge_key() -> FloatKey"""
3776 return _IMP_atom.Charged_get_charge_key()
3778 if _newclass:get_charge_key = staticmethod(get_charge_key)
3779 __swig_getmethods__[
"get_charge_key"] =
lambda x: get_charge_key
3780 def add_attribute(self, *args):
3782 add_attribute(Charged self, FloatKey k, IMP::Float v, bool opt)
3783 add_attribute(Charged self, FloatKey a0, IMP::Float a1)
3784 add_attribute(Charged self, IntKey a0, IMP::Int a1)
3785 add_attribute(Charged self, StringKey a0, IMP::String a1)
3786 add_attribute(Charged self, ParticleIndexKey a0, Particle a1)
3787 add_attribute(Charged self, ObjectKey a0, Object a1)
3789 return _IMP_atom.Charged_add_attribute(self, *args)
3791 def get_value(self, *args):
3793 get_value(Charged self, FloatKey a0) -> IMP::Float
3794 get_value(Charged self, IntKey a0) -> IMP::Int
3795 get_value(Charged self, StringKey a0) -> IMP::String
3796 get_value(Charged self, ParticleIndexKey a0) -> Particle
3797 get_value(Charged self, ObjectKey a0) -> Object
3799 return _IMP_atom.Charged_get_value(self, *args)
3801 def set_value(self, *args):
3803 set_value(Charged self, FloatKey a0, IMP::Float a1)
3804 set_value(Charged self, IntKey a0, IMP::Int a1)
3805 set_value(Charged self, StringKey a0, IMP::String a1)
3806 set_value(Charged self, ParticleIndexKey a0, Particle a1)
3807 set_value(Charged self, ObjectKey a0, Object a1)
3809 return _IMP_atom.Charged_set_value(self, *args)
3811 def remove_attribute(self, *args):
3813 remove_attribute(Charged self, FloatKey a0)
3814 remove_attribute(Charged self, IntKey a0)
3815 remove_attribute(Charged self, StringKey a0)
3816 remove_attribute(Charged self, ParticleIndexKey a0)
3817 remove_attribute(Charged self, ObjectKey a0)
3819 return _IMP_atom.Charged_remove_attribute(self, *args)
3821 def has_attribute(self, *args):
3823 has_attribute(Charged self, FloatKey a0) -> bool
3824 has_attribute(Charged self, IntKey a0) -> bool
3825 has_attribute(Charged self, StringKey a0) -> bool
3826 has_attribute(Charged self, ParticleIndexKey a0) -> bool
3827 has_attribute(Charged self, ObjectKey a0) -> bool
3829 return _IMP_atom.Charged_has_attribute(self, *args)
3831 def get_derivative(self, *args):
3832 """get_derivative(Charged self, FloatKey a0) -> double"""
3833 return _IMP_atom.Charged_get_derivative(self, *args)
3836 """get_name(Charged self) -> std::string"""
3837 return _IMP_atom.Charged_get_name(self)
3839 def clear_caches(self):
3840 """clear_caches(Charged self)"""
3841 return _IMP_atom.Charged_clear_caches(self)
3843 def set_name(self, *args):
3844 """set_name(Charged self, std::string a0)"""
3845 return _IMP_atom.Charged_set_name(self, *args)
3848 """set_check_level(Charged self, IMP::base::CheckLevel a0)"""
3849 return _IMP_atom.Charged_set_check_level(self, *args)
3851 def add_to_derivative(self, *args):
3852 """add_to_derivative(Charged self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3853 return _IMP_atom.Charged_add_to_derivative(self, *args)
3855 def set_is_optimized(self, *args):
3856 """set_is_optimized(Charged self, FloatKey a0, bool a1)"""
3857 return _IMP_atom.Charged_set_is_optimized(self, *args)
3859 def get_is_optimized(self, *args):
3860 """get_is_optimized(Charged self, FloatKey a0) -> bool"""
3861 return _IMP_atom.Charged_get_is_optimized(self, *args)
3864 """get_check_level(Charged self) -> IMP::base::CheckLevel"""
3865 return _IMP_atom.Charged_get_check_level(self)
3867 def __eq__(self, *args):
3869 __eq__(Charged self, Charged o) -> bool
3870 __eq__(Charged self, Particle d) -> bool
3872 return _IMP_atom.Charged___eq__(self, *args)
3874 def __ne__(self, *args):
3876 __ne__(Charged self, Charged o) -> bool
3877 __ne__(Charged self, Particle d) -> bool
3879 return _IMP_atom.Charged___ne__(self, *args)
3881 def __le__(self, *args):
3883 __le__(Charged self, Charged o) -> bool
3884 __le__(Charged self, Particle d) -> bool
3886 return _IMP_atom.Charged___le__(self, *args)
3888 def __lt__(self, *args):
3890 __lt__(Charged self, Charged o) -> bool
3891 __lt__(Charged self, Particle d) -> bool
3893 return _IMP_atom.Charged___lt__(self, *args)
3895 def __ge__(self, *args):
3897 __ge__(Charged self, Charged o) -> bool
3898 __ge__(Charged self, Particle d) -> bool
3900 return _IMP_atom.Charged___ge__(self, *args)
3902 def __gt__(self, *args):
3904 __gt__(Charged self, Charged o) -> bool
3905 __gt__(Charged self, Particle d) -> bool
3907 return _IMP_atom.Charged___gt__(self, *args)
3910 """__str__(Charged self) -> std::string"""
3911 return _IMP_atom.Charged___str__(self)
3914 """__repr__(Charged self) -> std::string"""
3915 return _IMP_atom.Charged___repr__(self)
3917 __swig_destroy__ = _IMP_atom.delete_Charged
3918 __del__ =
lambda self :
None;
3919 Charged_swigregister = _IMP_atom.Charged_swigregister
3920 Charged_swigregister(Charged)
3922 def Charged_decorate_particle(*args):
3923 """Charged_decorate_particle(Particle p) -> Charged"""
3924 return _IMP_atom.Charged_decorate_particle(*args)
3926 def Charged_setup_particle(*args):
3928 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float charge) -> Charged
3929 setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
3930 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
3931 Charged_setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
3933 return _IMP_atom.Charged_setup_particle(*args)
3935 def Charged_get_is_setup(*args):
3937 get_is_setup(_ParticleAdaptor p) -> bool
3938 Charged_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
3940 return _IMP_atom.Charged_get_is_setup(*args)
3942 def Charged_get_charge_key():
3943 """Charged_get_charge_key() -> FloatKey"""
3944 return _IMP_atom.Charged_get_charge_key()
3947 """Proxy of C++ IMP::atom::CoulombPairScore class"""
3948 __swig_setmethods__ = {}
3949 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
3950 __setattr__ =
lambda self, name, value: _swig_setattr(self, CoulombPairScore, name, value)
3951 __swig_getmethods__ = {}
3952 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
3953 __getattr__ =
lambda self, name: _swig_getattr(self, CoulombPairScore, name)
3954 def __init__(self, *args):
3955 """__init__(IMP::atom::CoulombPairScore self, SmoothingFunction f) -> CoulombPairScore"""
3956 this = _IMP_atom.new_CoulombPairScore(*args)
3957 try: self.this.append(this)
3958 except: self.this = this
3959 def set_relative_dielectric(self, *args):
3960 """set_relative_dielectric(CoulombPairScore self, double relative_dielectric)"""
3961 return _IMP_atom.CoulombPairScore_set_relative_dielectric(self, *args)
3963 def get_relative_dielectric(self):
3964 """get_relative_dielectric(CoulombPairScore self) -> double"""
3965 return _IMP_atom.CoulombPairScore_get_relative_dielectric(self)
3967 def do_get_inputs(self, *args):
3968 """do_get_inputs(CoulombPairScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
3969 return _IMP_atom.CoulombPairScore_do_get_inputs(self, *args)
3971 def get_version_info(self):
3972 """get_version_info(CoulombPairScore self) -> VersionInfo"""
3973 return _IMP_atom.CoulombPairScore_get_version_info(self)
3976 """__str__(CoulombPairScore self) -> std::string"""
3977 return _IMP_atom.CoulombPairScore___str__(self)
3980 """__repr__(CoulombPairScore self) -> std::string"""
3981 return _IMP_atom.CoulombPairScore___repr__(self)
3984 return _object_cast_to_CoulombPairScore(o)
3985 get_from = staticmethod(get_from)
3987 CoulombPairScore_swigregister = _IMP_atom.CoulombPairScore_swigregister
3988 CoulombPairScore_swigregister(CoulombPairScore)
3990 class Domain(Hierarchy):
3991 """Proxy of C++ IMP::atom::Domain class"""
3992 __swig_setmethods__ = {}
3993 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
3994 __setattr__ =
lambda self, name, value: _swig_setattr(self, Domain, name, value)
3995 __swig_getmethods__ = {}
3996 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
3997 __getattr__ =
lambda self, name: _swig_getattr(self, Domain, name)
3998 def set_index_range(self, *args):
3999 """set_index_range(Domain self, IMP::IntRange ir)"""
4000 return _IMP_atom.Domain_set_index_range(self, *args)
4002 def get_index_range(self):
4003 """get_index_range(Domain self) -> IMP::IntRange"""
4004 return _IMP_atom.Domain_get_index_range(self)
4006 def __init__(self, *args):
4008 __init__(IMP::atom::Domain self) -> Domain
4009 __init__(IMP::atom::Domain self, Model m, ::IMP::kernel::ParticleIndex id) -> Domain
4010 __init__(IMP::atom::Domain self, _ParticleAdaptor d) -> Domain
4012 this = _IMP_atom.new_Domain(*args)
4013 try: self.this.append(this)
4014 except: self.this = this
4015 def decorate_particle(*args):
4016 """decorate_particle(Particle p) -> Domain"""
4017 return _IMP_atom.Domain_decorate_particle(*args)
4019 if _newclass:decorate_particle = staticmethod(decorate_particle)
4020 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
4021 def get_is_setup(*args):
4023 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4024 get_is_setup(_ParticleAdaptor p) -> bool
4026 return _IMP_atom.Domain_get_is_setup(*args)
4028 if _newclass:get_is_setup = staticmethod(get_is_setup)
4029 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
4030 def show(self, *args):
4032 show(Domain self, _ostream out=std::cout)
4035 return _IMP_atom.Domain_show(self, *args)
4037 def setup_particle(*args):
4039 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Domain other) -> Domain
4040 setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
4041 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::IntRange residues) -> Domain
4042 setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
4044 return _IMP_atom.Domain_setup_particle(*args)
4046 if _newclass:setup_particle = staticmethod(setup_particle)
4047 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
4048 def add_attribute(self, *args):
4050 add_attribute(Domain self, FloatKey k, IMP::Float v, bool opt)
4051 add_attribute(Domain self, FloatKey a0, IMP::Float a1)
4052 add_attribute(Domain self, IntKey a0, IMP::Int a1)
4053 add_attribute(Domain self, StringKey a0, IMP::String a1)
4054 add_attribute(Domain self, ParticleIndexKey a0, Particle a1)
4055 add_attribute(Domain self, ObjectKey a0, Object a1)
4057 return _IMP_atom.Domain_add_attribute(self, *args)
4059 def get_value(self, *args):
4061 get_value(Domain self, FloatKey a0) -> IMP::Float
4062 get_value(Domain self, IntKey a0) -> IMP::Int
4063 get_value(Domain self, StringKey a0) -> IMP::String
4064 get_value(Domain self, ParticleIndexKey a0) -> Particle
4065 get_value(Domain self, ObjectKey a0) -> Object
4067 return _IMP_atom.Domain_get_value(self, *args)
4069 def set_value(self, *args):
4071 set_value(Domain self, FloatKey a0, IMP::Float a1)
4072 set_value(Domain self, IntKey a0, IMP::Int a1)
4073 set_value(Domain self, StringKey a0, IMP::String a1)
4074 set_value(Domain self, ParticleIndexKey a0, Particle a1)
4075 set_value(Domain self, ObjectKey a0, Object a1)
4077 return _IMP_atom.Domain_set_value(self, *args)
4079 def remove_attribute(self, *args):
4081 remove_attribute(Domain self, FloatKey a0)
4082 remove_attribute(Domain self, IntKey a0)
4083 remove_attribute(Domain self, StringKey a0)
4084 remove_attribute(Domain self, ParticleIndexKey a0)
4085 remove_attribute(Domain self, ObjectKey a0)
4087 return _IMP_atom.Domain_remove_attribute(self, *args)
4089 def has_attribute(self, *args):
4091 has_attribute(Domain self, FloatKey a0) -> bool
4092 has_attribute(Domain self, IntKey a0) -> bool
4093 has_attribute(Domain self, StringKey a0) -> bool
4094 has_attribute(Domain self, ParticleIndexKey a0) -> bool
4095 has_attribute(Domain self, ObjectKey a0) -> bool
4097 return _IMP_atom.Domain_has_attribute(self, *args)
4099 def get_derivative(self, *args):
4100 """get_derivative(Domain self, FloatKey a0) -> double"""
4101 return _IMP_atom.Domain_get_derivative(self, *args)
4104 """get_name(Domain self) -> std::string"""
4105 return _IMP_atom.Domain_get_name(self)
4107 def clear_caches(self):
4108 """clear_caches(Domain self)"""
4109 return _IMP_atom.Domain_clear_caches(self)
4111 def set_name(self, *args):
4112 """set_name(Domain self, std::string a0)"""
4113 return _IMP_atom.Domain_set_name(self, *args)
4116 """set_check_level(Domain self, IMP::base::CheckLevel a0)"""
4117 return _IMP_atom.Domain_set_check_level(self, *args)
4119 def add_to_derivative(self, *args):
4120 """add_to_derivative(Domain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4121 return _IMP_atom.Domain_add_to_derivative(self, *args)
4123 def set_is_optimized(self, *args):
4124 """set_is_optimized(Domain self, FloatKey a0, bool a1)"""
4125 return _IMP_atom.Domain_set_is_optimized(self, *args)
4127 def get_is_optimized(self, *args):
4128 """get_is_optimized(Domain self, FloatKey a0) -> bool"""
4129 return _IMP_atom.Domain_get_is_optimized(self, *args)
4132 """get_check_level(Domain self) -> IMP::base::CheckLevel"""
4133 return _IMP_atom.Domain_get_check_level(self)
4135 def __eq__(self, *args):
4137 __eq__(Domain self, Domain o) -> bool
4138 __eq__(Domain self, Particle d) -> bool
4140 return _IMP_atom.Domain___eq__(self, *args)
4142 def __ne__(self, *args):
4144 __ne__(Domain self, Domain o) -> bool
4145 __ne__(Domain self, Particle d) -> bool
4147 return _IMP_atom.Domain___ne__(self, *args)
4149 def __le__(self, *args):
4151 __le__(Domain self, Domain o) -> bool
4152 __le__(Domain self, Particle d) -> bool
4154 return _IMP_atom.Domain___le__(self, *args)
4156 def __lt__(self, *args):
4158 __lt__(Domain self, Domain o) -> bool
4159 __lt__(Domain self, Particle d) -> bool
4161 return _IMP_atom.Domain___lt__(self, *args)
4163 def __ge__(self, *args):
4165 __ge__(Domain self, Domain o) -> bool
4166 __ge__(Domain self, Particle d) -> bool
4168 return _IMP_atom.Domain___ge__(self, *args)
4170 def __gt__(self, *args):
4172 __gt__(Domain self, Domain o) -> bool
4173 __gt__(Domain self, Particle d) -> bool
4175 return _IMP_atom.Domain___gt__(self, *args)
4178 """__str__(Domain self) -> std::string"""
4179 return _IMP_atom.Domain___str__(self)
4182 """__repr__(Domain self) -> std::string"""
4183 return _IMP_atom.Domain___repr__(self)
4185 __swig_destroy__ = _IMP_atom.delete_Domain
4186 __del__ =
lambda self :
None;
4187 Domain_swigregister = _IMP_atom.Domain_swigregister
4188 Domain_swigregister(Domain)
4190 def Domain_decorate_particle(*args):
4191 """Domain_decorate_particle(Particle p) -> Domain"""
4192 return _IMP_atom.Domain_decorate_particle(*args)
4194 def Domain_get_is_setup(*args):
4196 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4197 Domain_get_is_setup(_ParticleAdaptor p) -> bool
4199 return _IMP_atom.Domain_get_is_setup(*args)
4201 def Domain_setup_particle(*args):
4203 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Domain other) -> Domain
4204 setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
4205 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::IntRange residues) -> Domain
4206 Domain_setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
4208 return _IMP_atom.Domain_setup_particle(*args)
4211 """Proxy of C++ IMP::atom::LennardJones class"""
4212 __swig_setmethods__ = {}
4213 for _s
in [
IMP.core.XYZR]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4214 __setattr__ =
lambda self, name, value: _swig_setattr(self, LennardJones, name, value)
4215 __swig_getmethods__ = {}
4216 for _s
in [
IMP.core.XYZR]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4217 __getattr__ =
lambda self, name: _swig_getattr(self, LennardJones, name)
4218 def __init__(self, *args):
4220 __init__(IMP::atom::LennardJones self) -> LennardJones
4221 __init__(IMP::atom::LennardJones self, Model m, ::IMP::kernel::ParticleIndex id) -> LennardJones
4222 __init__(IMP::atom::LennardJones self, _ParticleAdaptor d) -> LennardJones
4224 this = _IMP_atom.new_LennardJones(*args)
4225 try: self.this.append(this)
4226 except: self.this = this
4227 def decorate_particle(*args):
4228 """decorate_particle(Particle p) -> LennardJones"""
4229 return _IMP_atom.LennardJones_decorate_particle(*args)
4231 if _newclass:decorate_particle = staticmethod(decorate_particle)
4232 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
4233 def show(self, *args):
4235 show(LennardJones self, _ostream out=std::cout)
4236 show(LennardJones self)
4238 return _IMP_atom.LennardJones_show(self, *args)
4240 def setup_particle(*args):
4242 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> LennardJones
4243 setup_particle(_ParticleAdaptor decorator) -> LennardJones
4244 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float well_depth) -> LennardJones
4245 setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
4247 return _IMP_atom.LennardJones_setup_particle(*args)
4249 if _newclass:setup_particle = staticmethod(setup_particle)
4250 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
4251 def get_well_depth(self):
4252 """get_well_depth(LennardJones self) -> IMP::Float"""
4253 return _IMP_atom.LennardJones_get_well_depth(self)
4255 def set_well_depth(self, *args):
4256 """set_well_depth(LennardJones self, IMP::Float well_depth)"""
4257 return _IMP_atom.LennardJones_set_well_depth(self, *args)
4259 def get_is_setup(*args):
4261 get_is_setup(_ParticleAdaptor p) -> bool
4262 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4264 return _IMP_atom.LennardJones_get_is_setup(*args)
4266 if _newclass:get_is_setup = staticmethod(get_is_setup)
4267 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
4268 def get_well_depth_key():
4269 """get_well_depth_key() -> FloatKey"""
4270 return _IMP_atom.LennardJones_get_well_depth_key()
4272 if _newclass:get_well_depth_key = staticmethod(get_well_depth_key)
4273 __swig_getmethods__[
"get_well_depth_key"] =
lambda x: get_well_depth_key
4274 def add_attribute(self, *args):
4276 add_attribute(LennardJones self, FloatKey k, IMP::Float v, bool opt)
4277 add_attribute(LennardJones self, FloatKey a0, IMP::Float a1)
4278 add_attribute(LennardJones self, IntKey a0, IMP::Int a1)
4279 add_attribute(LennardJones self, StringKey a0, IMP::String a1)
4280 add_attribute(LennardJones self, ParticleIndexKey a0, Particle a1)
4281 add_attribute(LennardJones self, ObjectKey a0, Object a1)
4283 return _IMP_atom.LennardJones_add_attribute(self, *args)
4285 def get_value(self, *args):
4287 get_value(LennardJones self, FloatKey a0) -> IMP::Float
4288 get_value(LennardJones self, IntKey a0) -> IMP::Int
4289 get_value(LennardJones self, StringKey a0) -> IMP::String
4290 get_value(LennardJones self, ParticleIndexKey a0) -> Particle
4291 get_value(LennardJones self, ObjectKey a0) -> Object
4293 return _IMP_atom.LennardJones_get_value(self, *args)
4295 def set_value(self, *args):
4297 set_value(LennardJones self, FloatKey a0, IMP::Float a1)
4298 set_value(LennardJones self, IntKey a0, IMP::Int a1)
4299 set_value(LennardJones self, StringKey a0, IMP::String a1)
4300 set_value(LennardJones self, ParticleIndexKey a0, Particle a1)
4301 set_value(LennardJones self, ObjectKey a0, Object a1)
4303 return _IMP_atom.LennardJones_set_value(self, *args)
4305 def remove_attribute(self, *args):
4307 remove_attribute(LennardJones self, FloatKey a0)
4308 remove_attribute(LennardJones self, IntKey a0)
4309 remove_attribute(LennardJones self, StringKey a0)
4310 remove_attribute(LennardJones self, ParticleIndexKey a0)
4311 remove_attribute(LennardJones self, ObjectKey a0)
4313 return _IMP_atom.LennardJones_remove_attribute(self, *args)
4315 def has_attribute(self, *args):
4317 has_attribute(LennardJones self, FloatKey a0) -> bool
4318 has_attribute(LennardJones self, IntKey a0) -> bool
4319 has_attribute(LennardJones self, StringKey a0) -> bool
4320 has_attribute(LennardJones self, ParticleIndexKey a0) -> bool
4321 has_attribute(LennardJones self, ObjectKey a0) -> bool
4323 return _IMP_atom.LennardJones_has_attribute(self, *args)
4325 def get_derivative(self, *args):
4326 """get_derivative(LennardJones self, FloatKey a0) -> double"""
4327 return _IMP_atom.LennardJones_get_derivative(self, *args)
4330 """get_name(LennardJones self) -> std::string"""
4331 return _IMP_atom.LennardJones_get_name(self)
4333 def clear_caches(self):
4334 """clear_caches(LennardJones self)"""
4335 return _IMP_atom.LennardJones_clear_caches(self)
4337 def set_name(self, *args):
4338 """set_name(LennardJones self, std::string a0)"""
4339 return _IMP_atom.LennardJones_set_name(self, *args)
4342 """set_check_level(LennardJones self, IMP::base::CheckLevel a0)"""
4343 return _IMP_atom.LennardJones_set_check_level(self, *args)
4345 def add_to_derivative(self, *args):
4346 """add_to_derivative(LennardJones self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4347 return _IMP_atom.LennardJones_add_to_derivative(self, *args)
4349 def set_is_optimized(self, *args):
4350 """set_is_optimized(LennardJones self, FloatKey a0, bool a1)"""
4351 return _IMP_atom.LennardJones_set_is_optimized(self, *args)
4353 def get_is_optimized(self, *args):
4354 """get_is_optimized(LennardJones self, FloatKey a0) -> bool"""
4355 return _IMP_atom.LennardJones_get_is_optimized(self, *args)
4358 """get_check_level(LennardJones self) -> IMP::base::CheckLevel"""
4359 return _IMP_atom.LennardJones_get_check_level(self)
4361 def __eq__(self, *args):
4363 __eq__(LennardJones self, LennardJones o) -> bool
4364 __eq__(LennardJones self, Particle d) -> bool
4366 return _IMP_atom.LennardJones___eq__(self, *args)
4368 def __ne__(self, *args):
4370 __ne__(LennardJones self, LennardJones o) -> bool
4371 __ne__(LennardJones self, Particle d) -> bool
4373 return _IMP_atom.LennardJones___ne__(self, *args)
4375 def __le__(self, *args):
4377 __le__(LennardJones self, LennardJones o) -> bool
4378 __le__(LennardJones self, Particle d) -> bool
4380 return _IMP_atom.LennardJones___le__(self, *args)
4382 def __lt__(self, *args):
4384 __lt__(LennardJones self, LennardJones o) -> bool
4385 __lt__(LennardJones self, Particle d) -> bool
4387 return _IMP_atom.LennardJones___lt__(self, *args)
4389 def __ge__(self, *args):
4391 __ge__(LennardJones self, LennardJones o) -> bool
4392 __ge__(LennardJones self, Particle d) -> bool
4394 return _IMP_atom.LennardJones___ge__(self, *args)
4396 def __gt__(self, *args):
4398 __gt__(LennardJones self, LennardJones o) -> bool
4399 __gt__(LennardJones self, Particle d) -> bool
4401 return _IMP_atom.LennardJones___gt__(self, *args)
4404 """__str__(LennardJones self) -> std::string"""
4405 return _IMP_atom.LennardJones___str__(self)
4408 """__repr__(LennardJones self) -> std::string"""
4409 return _IMP_atom.LennardJones___repr__(self)
4411 __swig_destroy__ = _IMP_atom.delete_LennardJones
4412 __del__ =
lambda self :
None;
4413 LennardJones_swigregister = _IMP_atom.LennardJones_swigregister
4414 LennardJones_swigregister(LennardJones)
4416 def LennardJones_decorate_particle(*args):
4417 """LennardJones_decorate_particle(Particle p) -> LennardJones"""
4418 return _IMP_atom.LennardJones_decorate_particle(*args)
4420 def LennardJones_setup_particle(*args):
4422 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> LennardJones
4423 setup_particle(_ParticleAdaptor decorator) -> LennardJones
4424 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float well_depth) -> LennardJones
4425 LennardJones_setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
4427 return _IMP_atom.LennardJones_setup_particle(*args)
4429 def LennardJones_get_is_setup(*args):
4431 get_is_setup(_ParticleAdaptor p) -> bool
4432 LennardJones_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4434 return _IMP_atom.LennardJones_get_is_setup(*args)
4436 def LennardJones_get_well_depth_key():
4437 """LennardJones_get_well_depth_key() -> FloatKey"""
4438 return _IMP_atom.LennardJones_get_well_depth_key()
4441 """Proxy of C++ IMP::atom::LennardJonesPairScore class"""
4442 __swig_setmethods__ = {}
4443 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4444 __setattr__ =
lambda self, name, value: _swig_setattr(self, LennardJonesPairScore, name, value)
4445 __swig_getmethods__ = {}
4446 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4447 __getattr__ =
lambda self, name: _swig_getattr(self, LennardJonesPairScore, name)
4448 def __init__(self, *args):
4449 """__init__(IMP::atom::LennardJonesPairScore self, SmoothingFunction f) -> LennardJonesPairScore"""
4450 this = _IMP_atom.new_LennardJonesPairScore(*args)
4451 try: self.this.append(this)
4452 except: self.this = this
4453 def set_repulsive_weight(self, *args):
4454 """set_repulsive_weight(LennardJonesPairScore self, double repulsive_weight)"""
4455 return _IMP_atom.LennardJonesPairScore_set_repulsive_weight(self, *args)
4457 def get_repulsive_weight(self):
4458 """get_repulsive_weight(LennardJonesPairScore self) -> double"""
4459 return _IMP_atom.LennardJonesPairScore_get_repulsive_weight(self)
4461 def set_attractive_weight(self, *args):
4462 """set_attractive_weight(LennardJonesPairScore self, double attractive_weight)"""
4463 return _IMP_atom.LennardJonesPairScore_set_attractive_weight(self, *args)
4465 def get_attractive_weight(self):
4466 """get_attractive_weight(LennardJonesPairScore self) -> double"""
4467 return _IMP_atom.LennardJonesPairScore_get_attractive_weight(self)
4469 def do_get_inputs(self, *args):
4470 """do_get_inputs(LennardJonesPairScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
4471 return _IMP_atom.LennardJonesPairScore_do_get_inputs(self, *args)
4473 def get_version_info(self):
4474 """get_version_info(LennardJonesPairScore self) -> VersionInfo"""
4475 return _IMP_atom.LennardJonesPairScore_get_version_info(self)
4478 """__str__(LennardJonesPairScore self) -> std::string"""
4479 return _IMP_atom.LennardJonesPairScore___str__(self)
4482 """__repr__(LennardJonesPairScore self) -> std::string"""
4483 return _IMP_atom.LennardJonesPairScore___repr__(self)
4486 return _object_cast_to_LennardJonesPairScore(o)
4487 get_from = staticmethod(get_from)
4489 LennardJonesPairScore_swigregister = _IMP_atom.LennardJonesPairScore_swigregister
4490 LennardJonesPairScore_swigregister(LennardJonesPairScore)
4492 class MolecularDynamics(Simulator):
4493 """Proxy of C++ IMP::atom::MolecularDynamics class"""
4494 __swig_setmethods__ = {}
4495 for _s
in [Simulator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4496 __setattr__ =
lambda self, name, value: _swig_setattr(self, MolecularDynamics, name, value)
4497 __swig_getmethods__ = {}
4498 for _s
in [Simulator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4499 __getattr__ =
lambda self, name: _swig_getattr(self, MolecularDynamics, name)
4500 def __init__(self, *args):
4501 """__init__(IMP::atom::MolecularDynamics self, Model m) -> MolecularDynamics"""
4502 this = _IMP_atom.new_MolecularDynamics(*args)
4503 try: self.this.append(this)
4504 except: self.this = this
4505 def get_kinetic_energy(self):
4506 """get_kinetic_energy(MolecularDynamics self) -> IMP::Float"""
4507 return _IMP_atom.MolecularDynamics_get_kinetic_energy(self)
4509 def get_kinetic_temperature(self, *args):
4510 """get_kinetic_temperature(MolecularDynamics self, IMP::Float ekinetic) -> IMP::Float"""
4511 return _IMP_atom.MolecularDynamics_get_kinetic_temperature(self, *args)
4513 def set_velocity_cap(self, *args):
4514 """set_velocity_cap(MolecularDynamics self, IMP::Float velocity_cap)"""
4515 return _IMP_atom.MolecularDynamics_set_velocity_cap(self, *args)
4517 def assign_velocities(self, *args):
4518 """assign_velocities(MolecularDynamics self, IMP::Float temperature)"""
4519 return _IMP_atom.MolecularDynamics_assign_velocities(self, *args)
4521 def setup(self, *args):
4522 """setup(MolecularDynamics self, IMP::kernel::ParticleIndexes const & ps)"""
4523 return _IMP_atom.MolecularDynamics_setup(self, *args)
4525 def do_step(self, *args):
4526 """do_step(MolecularDynamics self, IMP::kernel::ParticleIndexes const & sc, double dt) -> double"""
4527 return _IMP_atom.MolecularDynamics_do_step(self, *args)
4529 def get_is_simulation_particle(self, *args):
4530 """get_is_simulation_particle(MolecularDynamics self, IMP::kernel::ParticleIndex p) -> bool"""
4531 return _IMP_atom.MolecularDynamics_get_is_simulation_particle(self, *args)
4533 def get_version_info(self):
4534 """get_version_info(MolecularDynamics self) -> VersionInfo"""
4535 return _IMP_atom.MolecularDynamics_get_version_info(self)
4538 """__str__(MolecularDynamics self) -> std::string"""
4539 return _IMP_atom.MolecularDynamics___str__(self)
4542 """__repr__(MolecularDynamics self) -> std::string"""
4543 return _IMP_atom.MolecularDynamics___repr__(self)
4546 return _object_cast_to_MolecularDynamics(o)
4547 get_from = staticmethod(get_from)
4549 MolecularDynamics_swigregister = _IMP_atom.MolecularDynamics_swigregister
4550 MolecularDynamics_swigregister(MolecularDynamics)
4553 """Proxy of C++ IMP::atom::VelocityScalingOptimizerState class"""
4554 __swig_setmethods__ = {}
4556 __setattr__ =
lambda self, name, value: _swig_setattr(self, VelocityScalingOptimizerState, name, value)
4557 __swig_getmethods__ = {}
4559 __getattr__ =
lambda self, name: _swig_getattr(self, VelocityScalingOptimizerState, name)
4560 def __init__(self, *args):
4561 """__init__(IMP::atom::VelocityScalingOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature) -> VelocityScalingOptimizerState"""
4562 this = _IMP_atom.new_VelocityScalingOptimizerState(*args)
4563 try: self.this.append(this)
4564 except: self.this = this
4565 def set_particles(self, *args):
4566 """set_particles(VelocityScalingOptimizerState self, IMP::kernel::Particles const & pis)"""
4567 return _IMP_atom.VelocityScalingOptimizerState_set_particles(self, *args)
4569 def set_temperature(self, *args):
4570 """set_temperature(VelocityScalingOptimizerState self, IMP::Float temperature)"""
4571 return _IMP_atom.VelocityScalingOptimizerState_set_temperature(self, *args)
4573 def rescale_velocities(self):
4574 """rescale_velocities(VelocityScalingOptimizerState self)"""
4575 return _IMP_atom.VelocityScalingOptimizerState_rescale_velocities(self)
4577 def get_version_info(self):
4578 """get_version_info(VelocityScalingOptimizerState self) -> VersionInfo"""
4579 return _IMP_atom.VelocityScalingOptimizerState_get_version_info(self)
4582 """__str__(VelocityScalingOptimizerState self) -> std::string"""
4583 return _IMP_atom.VelocityScalingOptimizerState___str__(self)
4586 """__repr__(VelocityScalingOptimizerState self) -> std::string"""
4587 return _IMP_atom.VelocityScalingOptimizerState___repr__(self)
4590 return _object_cast_to_VelocityScalingOptimizerState(o)
4591 get_from = staticmethod(get_from)
4593 VelocityScalingOptimizerState_swigregister = _IMP_atom.VelocityScalingOptimizerState_swigregister
4594 VelocityScalingOptimizerState_swigregister(VelocityScalingOptimizerState)
4596 class Fragment(Hierarchy):
4597 """Proxy of C++ IMP::atom::Fragment class"""
4598 __swig_setmethods__ = {}
4599 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4600 __setattr__ =
lambda self, name, value: _swig_setattr(self, Fragment, name, value)
4601 __swig_getmethods__ = {}
4602 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4603 __getattr__ =
lambda self, name: _swig_getattr(self, Fragment, name)
4604 def set_residue_indexes(self, *args):
4605 """set_residue_indexes(Fragment self, IMP::Ints o)"""
4606 return _IMP_atom.Fragment_set_residue_indexes(self, *args)
4608 def get_residue_indexes(self):
4609 """get_residue_indexes(Fragment self) -> IMP::Ints"""
4610 return _IMP_atom.Fragment_get_residue_indexes(self)
4612 def get_contains_residue(self, *args):
4613 """get_contains_residue(Fragment self, int rindex) -> bool"""
4614 return _IMP_atom.Fragment_get_contains_residue(self, *args)
4616 def __init__(self, *args):
4618 __init__(IMP::atom::Fragment self) -> Fragment
4619 __init__(IMP::atom::Fragment self, Model m, ::IMP::kernel::ParticleIndex id) -> Fragment
4620 __init__(IMP::atom::Fragment self, _ParticleAdaptor d) -> Fragment
4622 this = _IMP_atom.new_Fragment(*args)
4623 try: self.this.append(this)
4624 except: self.this = this
4625 def decorate_particle(*args):
4626 """decorate_particle(Particle p) -> Fragment"""
4627 return _IMP_atom.Fragment_decorate_particle(*args)
4629 if _newclass:decorate_particle = staticmethod(decorate_particle)
4630 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
4631 def get_is_setup(*args):
4633 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4634 get_is_setup(_ParticleAdaptor p) -> bool
4636 return _IMP_atom.Fragment_get_is_setup(*args)
4638 if _newclass:get_is_setup = staticmethod(get_is_setup)
4639 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
4640 def show(self, *args):
4642 show(Fragment self, _ostream out=std::cout)
4645 return _IMP_atom.Fragment_show(self, *args)
4647 def setup_particle(*args):
4649 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Fragment
4650 setup_particle(_ParticleAdaptor decorator) -> Fragment
4651 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Fragment other) -> Fragment
4652 setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
4653 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
4654 setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
4656 return _IMP_atom.Fragment_setup_particle(*args)
4658 if _newclass:setup_particle = staticmethod(setup_particle)
4659 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
4660 def add_attribute(self, *args):
4662 add_attribute(Fragment self, FloatKey k, IMP::Float v, bool opt)
4663 add_attribute(Fragment self, FloatKey a0, IMP::Float a1)
4664 add_attribute(Fragment self, IntKey a0, IMP::Int a1)
4665 add_attribute(Fragment self, StringKey a0, IMP::String a1)
4666 add_attribute(Fragment self, ParticleIndexKey a0, Particle a1)
4667 add_attribute(Fragment self, ObjectKey a0, Object a1)
4669 return _IMP_atom.Fragment_add_attribute(self, *args)
4671 def get_value(self, *args):
4673 get_value(Fragment self, FloatKey a0) -> IMP::Float
4674 get_value(Fragment self, IntKey a0) -> IMP::Int
4675 get_value(Fragment self, StringKey a0) -> IMP::String
4676 get_value(Fragment self, ParticleIndexKey a0) -> Particle
4677 get_value(Fragment self, ObjectKey a0) -> Object
4679 return _IMP_atom.Fragment_get_value(self, *args)
4681 def set_value(self, *args):
4683 set_value(Fragment self, FloatKey a0, IMP::Float a1)
4684 set_value(Fragment self, IntKey a0, IMP::Int a1)
4685 set_value(Fragment self, StringKey a0, IMP::String a1)
4686 set_value(Fragment self, ParticleIndexKey a0, Particle a1)
4687 set_value(Fragment self, ObjectKey a0, Object a1)
4689 return _IMP_atom.Fragment_set_value(self, *args)
4691 def remove_attribute(self, *args):
4693 remove_attribute(Fragment self, FloatKey a0)
4694 remove_attribute(Fragment self, IntKey a0)
4695 remove_attribute(Fragment self, StringKey a0)
4696 remove_attribute(Fragment self, ParticleIndexKey a0)
4697 remove_attribute(Fragment self, ObjectKey a0)
4699 return _IMP_atom.Fragment_remove_attribute(self, *args)
4701 def has_attribute(self, *args):
4703 has_attribute(Fragment self, FloatKey a0) -> bool
4704 has_attribute(Fragment self, IntKey a0) -> bool
4705 has_attribute(Fragment self, StringKey a0) -> bool
4706 has_attribute(Fragment self, ParticleIndexKey a0) -> bool
4707 has_attribute(Fragment self, ObjectKey a0) -> bool
4709 return _IMP_atom.Fragment_has_attribute(self, *args)
4711 def get_derivative(self, *args):
4712 """get_derivative(Fragment self, FloatKey a0) -> double"""
4713 return _IMP_atom.Fragment_get_derivative(self, *args)
4716 """get_name(Fragment self) -> std::string"""
4717 return _IMP_atom.Fragment_get_name(self)
4719 def clear_caches(self):
4720 """clear_caches(Fragment self)"""
4721 return _IMP_atom.Fragment_clear_caches(self)
4723 def set_name(self, *args):
4724 """set_name(Fragment self, std::string a0)"""
4725 return _IMP_atom.Fragment_set_name(self, *args)
4728 """set_check_level(Fragment self, IMP::base::CheckLevel a0)"""
4729 return _IMP_atom.Fragment_set_check_level(self, *args)
4731 def add_to_derivative(self, *args):
4732 """add_to_derivative(Fragment self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4733 return _IMP_atom.Fragment_add_to_derivative(self, *args)
4735 def set_is_optimized(self, *args):
4736 """set_is_optimized(Fragment self, FloatKey a0, bool a1)"""
4737 return _IMP_atom.Fragment_set_is_optimized(self, *args)
4739 def get_is_optimized(self, *args):
4740 """get_is_optimized(Fragment self, FloatKey a0) -> bool"""
4741 return _IMP_atom.Fragment_get_is_optimized(self, *args)
4744 """get_check_level(Fragment self) -> IMP::base::CheckLevel"""
4745 return _IMP_atom.Fragment_get_check_level(self)
4747 def __eq__(self, *args):
4749 __eq__(Fragment self, Fragment o) -> bool
4750 __eq__(Fragment self, Particle d) -> bool
4752 return _IMP_atom.Fragment___eq__(self, *args)
4754 def __ne__(self, *args):
4756 __ne__(Fragment self, Fragment o) -> bool
4757 __ne__(Fragment self, Particle d) -> bool
4759 return _IMP_atom.Fragment___ne__(self, *args)
4761 def __le__(self, *args):
4763 __le__(Fragment self, Fragment o) -> bool
4764 __le__(Fragment self, Particle d) -> bool
4766 return _IMP_atom.Fragment___le__(self, *args)
4768 def __lt__(self, *args):
4770 __lt__(Fragment self, Fragment o) -> bool
4771 __lt__(Fragment self, Particle d) -> bool
4773 return _IMP_atom.Fragment___lt__(self, *args)
4775 def __ge__(self, *args):
4777 __ge__(Fragment self, Fragment o) -> bool
4778 __ge__(Fragment self, Particle d) -> bool
4780 return _IMP_atom.Fragment___ge__(self, *args)
4782 def __gt__(self, *args):
4784 __gt__(Fragment self, Fragment o) -> bool
4785 __gt__(Fragment self, Particle d) -> bool
4787 return _IMP_atom.Fragment___gt__(self, *args)
4790 """__str__(Fragment self) -> std::string"""
4791 return _IMP_atom.Fragment___str__(self)
4794 """__repr__(Fragment self) -> std::string"""
4795 return _IMP_atom.Fragment___repr__(self)
4797 __swig_destroy__ = _IMP_atom.delete_Fragment
4798 __del__ =
lambda self :
None;
4799 Fragment_swigregister = _IMP_atom.Fragment_swigregister
4800 Fragment_swigregister(Fragment)
4802 def Fragment_decorate_particle(*args):
4803 """Fragment_decorate_particle(Particle p) -> Fragment"""
4804 return _IMP_atom.Fragment_decorate_particle(*args)
4806 def Fragment_get_is_setup(*args):
4808 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4809 Fragment_get_is_setup(_ParticleAdaptor p) -> bool
4811 return _IMP_atom.Fragment_get_is_setup(*args)
4813 def Fragment_setup_particle(*args):
4815 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Fragment
4816 setup_particle(_ParticleAdaptor decorator) -> Fragment
4817 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Fragment other) -> Fragment
4818 setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
4819 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
4820 Fragment_setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
4822 return _IMP_atom.Fragment_setup_particle(*args)
4825 """Proxy of C++ IMP::atom::StereochemistryPairFilter class"""
4826 __swig_setmethods__ = {}
4828 __setattr__ =
lambda self, name, value: _swig_setattr(self, StereochemistryPairFilter, name, value)
4829 __swig_getmethods__ = {}
4831 __getattr__ =
lambda self, name: _swig_getattr(self, StereochemistryPairFilter, name)
4833 """__init__(IMP::atom::StereochemistryPairFilter self) -> StereochemistryPairFilter"""
4834 this = _IMP_atom.new_StereochemistryPairFilter()
4835 try: self.this.append(this)
4836 except: self.this = this
4837 def set_bonds(self, *args):
4838 """set_bonds(StereochemistryPairFilter self, IMP::kernel::Particles const & bonds)"""
4839 return _IMP_atom.StereochemistryPairFilter_set_bonds(self, *args)
4841 def set_angles(self, *args):
4842 """set_angles(StereochemistryPairFilter self, IMP::kernel::Particles const & angles)"""
4843 return _IMP_atom.StereochemistryPairFilter_set_angles(self, *args)
4845 def set_dihedrals(self, *args):
4846 """set_dihedrals(StereochemistryPairFilter self, IMP::kernel::Particles const & dihedrals)"""
4847 return _IMP_atom.StereochemistryPairFilter_set_dihedrals(self, *args)
4849 def do_get_inputs(self, *args):
4850 """do_get_inputs(StereochemistryPairFilter self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
4851 return _IMP_atom.StereochemistryPairFilter_do_get_inputs(self, *args)
4853 def get_value(self, *args):
4855 get_value(StereochemistryPairFilter self, IMP::kernel::ParticlePair const & a) -> int
4856 get_value(StereochemistryPairFilter self, IMP::kernel::ParticlePairsTemp const & o) -> IMP::Ints
4858 return _IMP_atom.StereochemistryPairFilter_get_value(self, *args)
4860 def get_value_index(self, *args):
4862 get_value_index(StereochemistryPairFilter self, Model m, IMP::kernel::ParticleIndexPair const & p) -> int
4863 get_value_index(StereochemistryPairFilter self, Model m, IMP::kernel::ParticleIndexPairs const & o) -> IMP::Ints
4865 return _IMP_atom.StereochemistryPairFilter_get_value_index(self, *args)
4867 def get_version_info(self):
4868 """get_version_info(StereochemistryPairFilter self) -> VersionInfo"""
4869 return _IMP_atom.StereochemistryPairFilter_get_version_info(self)
4872 """__str__(StereochemistryPairFilter self) -> std::string"""
4873 return _IMP_atom.StereochemistryPairFilter___str__(self)
4876 """__repr__(StereochemistryPairFilter self) -> std::string"""
4877 return _IMP_atom.StereochemistryPairFilter___repr__(self)
4880 return _object_cast_to_StereochemistryPairFilter(o)
4881 get_from = staticmethod(get_from)
4883 StereochemistryPairFilter_swigregister = _IMP_atom.StereochemistryPairFilter_swigregister
4884 StereochemistryPairFilter_swigregister(StereochemistryPairFilter)
4887 """Proxy of C++ IMP::atom::SoapPairFilter class"""
4888 __swig_setmethods__ = {}
4890 __setattr__ =
lambda self, name, value: _swig_setattr(self, SoapPairFilter, name, value)
4891 __swig_getmethods__ = {}
4893 __getattr__ =
lambda self, name: _swig_getattr(self, SoapPairFilter, name)
4894 def __init__(self, *args):
4895 """__init__(IMP::atom::SoapPairFilter self, std::string library) -> SoapPairFilter"""
4896 this = _IMP_atom.new_SoapPairFilter(*args)
4897 try: self.this.append(this)
4898 except: self.this = this
4899 def do_get_inputs(self, *args):
4900 """do_get_inputs(SoapPairFilter self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
4901 return _IMP_atom.SoapPairFilter_do_get_inputs(self, *args)
4903 def get_value(self, *args):
4905 get_value(SoapPairFilter self, IMP::kernel::ParticlePair const & a) -> int
4906 get_value(SoapPairFilter self, IMP::kernel::ParticlePairsTemp const & o) -> IMP::Ints
4908 return _IMP_atom.SoapPairFilter_get_value(self, *args)
4910 def get_value_index(self, *args):
4912 get_value_index(SoapPairFilter self, Model m, IMP::kernel::ParticleIndexPair const & p) -> int
4913 get_value_index(SoapPairFilter self, Model m, IMP::kernel::ParticleIndexPairs const & o) -> IMP::Ints
4915 return _IMP_atom.SoapPairFilter_get_value_index(self, *args)
4917 def get_version_info(self):
4918 """get_version_info(SoapPairFilter self) -> VersionInfo"""
4919 return _IMP_atom.SoapPairFilter_get_version_info(self)
4922 """__str__(SoapPairFilter self) -> std::string"""
4923 return _IMP_atom.SoapPairFilter___str__(self)
4926 """__repr__(SoapPairFilter self) -> std::string"""
4927 return _IMP_atom.SoapPairFilter___repr__(self)
4930 return _object_cast_to_SoapPairFilter(o)
4931 get_from = staticmethod(get_from)
4933 SoapPairFilter_swigregister = _IMP_atom.SoapPairFilter_swigregister
4934 SoapPairFilter_swigregister(SoapPairFilter)
4937 """Proxy of C++ IMP::atom::Mass class"""
4938 __swig_setmethods__ = {}
4939 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4940 __setattr__ =
lambda self, name, value: _swig_setattr(self, Mass, name, value)
4941 __swig_getmethods__ = {}
4942 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4943 __getattr__ =
lambda self, name: _swig_getattr(self, Mass, name)
4945 """get_mass(Mass self) -> IMP::Float"""
4946 return _IMP_atom.Mass_get_mass(self)
4948 def set_mass(self, *args):
4949 """set_mass(Mass self, IMP::Float d)"""
4950 return _IMP_atom.Mass_set_mass(self, *args)
4952 def __init__(self, *args):
4954 __init__(IMP::atom::Mass self) -> Mass
4955 __init__(IMP::atom::Mass self, Model m, ::IMP::kernel::ParticleIndex id) -> Mass
4956 __init__(IMP::atom::Mass self, _ParticleAdaptor d) -> Mass
4958 this = _IMP_atom.new_Mass(*args)
4959 try: self.this.append(this)
4960 except: self.this = this
4961 def decorate_particle(*args):
4962 """decorate_particle(Particle p) -> Mass"""
4963 return _IMP_atom.Mass_decorate_particle(*args)
4965 if _newclass:decorate_particle = staticmethod(decorate_particle)
4966 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
4967 def get_is_setup(*args):
4969 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4970 get_is_setup(_ParticleAdaptor p) -> bool
4972 return _IMP_atom.Mass_get_is_setup(*args)
4974 if _newclass:get_is_setup = staticmethod(get_is_setup)
4975 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
4976 def show(self, *args):
4978 show(Mass self, _ostream out=std::cout)
4981 return _IMP_atom.Mass_show(self, *args)
4983 def setup_particle(*args):
4985 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float mass) -> Mass
4986 setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
4988 return _IMP_atom.Mass_setup_particle(*args)
4990 if _newclass:setup_particle = staticmethod(setup_particle)
4991 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
4993 """get_mass_key() -> FloatKey"""
4994 return _IMP_atom.Mass_get_mass_key()
4996 if _newclass:get_mass_key = staticmethod(get_mass_key)
4997 __swig_getmethods__[
"get_mass_key"] =
lambda x: get_mass_key
4998 def add_attribute(self, *args):
5000 add_attribute(Mass self, FloatKey k, IMP::Float v, bool opt)
5001 add_attribute(Mass self, FloatKey a0, IMP::Float a1)
5002 add_attribute(Mass self, IntKey a0, IMP::Int a1)
5003 add_attribute(Mass self, StringKey a0, IMP::String a1)
5004 add_attribute(Mass self, ParticleIndexKey a0, Particle a1)
5005 add_attribute(Mass self, ObjectKey a0, Object a1)
5007 return _IMP_atom.Mass_add_attribute(self, *args)
5009 def get_value(self, *args):
5011 get_value(Mass self, FloatKey a0) -> IMP::Float
5012 get_value(Mass self, IntKey a0) -> IMP::Int
5013 get_value(Mass self, StringKey a0) -> IMP::String
5014 get_value(Mass self, ParticleIndexKey a0) -> Particle
5015 get_value(Mass self, ObjectKey a0) -> Object
5017 return _IMP_atom.Mass_get_value(self, *args)
5019 def set_value(self, *args):
5021 set_value(Mass self, FloatKey a0, IMP::Float a1)
5022 set_value(Mass self, IntKey a0, IMP::Int a1)
5023 set_value(Mass self, StringKey a0, IMP::String a1)
5024 set_value(Mass self, ParticleIndexKey a0, Particle a1)
5025 set_value(Mass self, ObjectKey a0, Object a1)
5027 return _IMP_atom.Mass_set_value(self, *args)
5029 def remove_attribute(self, *args):
5031 remove_attribute(Mass self, FloatKey a0)
5032 remove_attribute(Mass self, IntKey a0)
5033 remove_attribute(Mass self, StringKey a0)
5034 remove_attribute(Mass self, ParticleIndexKey a0)
5035 remove_attribute(Mass self, ObjectKey a0)
5037 return _IMP_atom.Mass_remove_attribute(self, *args)
5039 def has_attribute(self, *args):
5041 has_attribute(Mass self, FloatKey a0) -> bool
5042 has_attribute(Mass self, IntKey a0) -> bool
5043 has_attribute(Mass self, StringKey a0) -> bool
5044 has_attribute(Mass self, ParticleIndexKey a0) -> bool
5045 has_attribute(Mass self, ObjectKey a0) -> bool
5047 return _IMP_atom.Mass_has_attribute(self, *args)
5049 def get_derivative(self, *args):
5050 """get_derivative(Mass self, FloatKey a0) -> double"""
5051 return _IMP_atom.Mass_get_derivative(self, *args)
5054 """get_name(Mass self) -> std::string"""
5055 return _IMP_atom.Mass_get_name(self)
5057 def clear_caches(self):
5058 """clear_caches(Mass self)"""
5059 return _IMP_atom.Mass_clear_caches(self)
5061 def set_name(self, *args):
5062 """set_name(Mass self, std::string a0)"""
5063 return _IMP_atom.Mass_set_name(self, *args)
5066 """set_check_level(Mass self, IMP::base::CheckLevel a0)"""
5067 return _IMP_atom.Mass_set_check_level(self, *args)
5069 def add_to_derivative(self, *args):
5070 """add_to_derivative(Mass self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5071 return _IMP_atom.Mass_add_to_derivative(self, *args)
5073 def set_is_optimized(self, *args):
5074 """set_is_optimized(Mass self, FloatKey a0, bool a1)"""
5075 return _IMP_atom.Mass_set_is_optimized(self, *args)
5077 def get_is_optimized(self, *args):
5078 """get_is_optimized(Mass self, FloatKey a0) -> bool"""
5079 return _IMP_atom.Mass_get_is_optimized(self, *args)
5082 """get_check_level(Mass self) -> IMP::base::CheckLevel"""
5083 return _IMP_atom.Mass_get_check_level(self)
5085 def __eq__(self, *args):
5087 __eq__(Mass self, Mass o) -> bool
5088 __eq__(Mass self, Particle d) -> bool
5090 return _IMP_atom.Mass___eq__(self, *args)
5092 def __ne__(self, *args):
5094 __ne__(Mass self, Mass o) -> bool
5095 __ne__(Mass self, Particle d) -> bool
5097 return _IMP_atom.Mass___ne__(self, *args)
5099 def __le__(self, *args):
5101 __le__(Mass self, Mass o) -> bool
5102 __le__(Mass self, Particle d) -> bool
5104 return _IMP_atom.Mass___le__(self, *args)
5106 def __lt__(self, *args):
5108 __lt__(Mass self, Mass o) -> bool
5109 __lt__(Mass self, Particle d) -> bool
5111 return _IMP_atom.Mass___lt__(self, *args)
5113 def __ge__(self, *args):
5115 __ge__(Mass self, Mass o) -> bool
5116 __ge__(Mass self, Particle d) -> bool
5118 return _IMP_atom.Mass___ge__(self, *args)
5120 def __gt__(self, *args):
5122 __gt__(Mass self, Mass o) -> bool
5123 __gt__(Mass self, Particle d) -> bool
5125 return _IMP_atom.Mass___gt__(self, *args)
5128 """__str__(Mass self) -> std::string"""
5129 return _IMP_atom.Mass___str__(self)
5132 """__repr__(Mass self) -> std::string"""
5133 return _IMP_atom.Mass___repr__(self)
5135 __swig_destroy__ = _IMP_atom.delete_Mass
5136 __del__ =
lambda self :
None;
5137 Mass_swigregister = _IMP_atom.Mass_swigregister
5138 Mass_swigregister(Mass)
5140 def Mass_decorate_particle(*args):
5141 """Mass_decorate_particle(Particle p) -> Mass"""
5142 return _IMP_atom.Mass_decorate_particle(*args)
5144 def Mass_get_is_setup(*args):
5146 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
5147 Mass_get_is_setup(_ParticleAdaptor p) -> bool
5149 return _IMP_atom.Mass_get_is_setup(*args)
5151 def Mass_setup_particle(*args):
5153 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float mass) -> Mass
5154 Mass_setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
5156 return _IMP_atom.Mass_setup_particle(*args)
5158 def Mass_get_mass_key():
5159 """Mass_get_mass_key() -> FloatKey"""
5160 return _IMP_atom.Mass_get_mass_key()
5163 """Proxy of C++ IMP::atom::BondedPairFilter class"""
5164 __swig_setmethods__ = {}
5166 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondedPairFilter, name, value)
5167 __swig_getmethods__ = {}
5169 __getattr__ =
lambda self, name: _swig_getattr(self, BondedPairFilter, name)
5171 """__init__(IMP::atom::BondedPairFilter self) -> BondedPairFilter"""
5172 this = _IMP_atom.new_BondedPairFilter()
5173 try: self.this.append(this)
5174 except: self.this = this
5175 def do_get_inputs(self, *args):
5176 """do_get_inputs(BondedPairFilter self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
5177 return _IMP_atom.BondedPairFilter_do_get_inputs(self, *args)
5179 def get_value(self, *args):
5181 get_value(BondedPairFilter self, IMP::kernel::ParticlePair const & a) -> int
5182 get_value(BondedPairFilter self, IMP::kernel::ParticlePairsTemp const & o) -> IMP::Ints
5184 return _IMP_atom.BondedPairFilter_get_value(self, *args)
5186 def get_value_index(self, *args):
5188 get_value_index(BondedPairFilter self, Model m, IMP::kernel::ParticleIndexPair const & p) -> int
5189 get_value_index(BondedPairFilter self, Model m, IMP::kernel::ParticleIndexPairs const & o) -> IMP::Ints
5191 return _IMP_atom.BondedPairFilter_get_value_index(self, *args)
5193 def get_version_info(self):
5194 """get_version_info(BondedPairFilter self) -> VersionInfo"""
5195 return _IMP_atom.BondedPairFilter_get_version_info(self)
5198 """__str__(BondedPairFilter self) -> std::string"""
5199 return _IMP_atom.BondedPairFilter___str__(self)
5202 """__repr__(BondedPairFilter self) -> std::string"""
5203 return _IMP_atom.BondedPairFilter___repr__(self)
5206 return _object_cast_to_BondedPairFilter(o)
5207 get_from = staticmethod(get_from)
5209 BondedPairFilter_swigregister = _IMP_atom.BondedPairFilter_swigregister
5210 BondedPairFilter_swigregister(BondedPairFilter)
5213 """Proxy of C++ IMP::atom::Mol2Selector class"""
5214 __swig_setmethods__ = {}
5215 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5216 __setattr__ =
lambda self, name, value: _swig_setattr(self, Mol2Selector, name, value)
5217 __swig_getmethods__ = {}
5218 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5219 __getattr__ =
lambda self, name: _swig_getattr(self, Mol2Selector, name)
5220 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined - class is abstract")
5221 def get_is_selected(self, *args):
5222 """get_is_selected(Mol2Selector self, std::string const & atom_line) -> bool"""
5223 return _IMP_atom.Mol2Selector_get_is_selected(self, *args)
5225 __swig_destroy__ = _IMP_atom.delete_Mol2Selector
5226 __del__ =
lambda self :
None;
5228 """__str__(Mol2Selector self) -> std::string"""
5229 return _IMP_atom.Mol2Selector___str__(self)
5232 """__repr__(Mol2Selector self) -> std::string"""
5233 return _IMP_atom.Mol2Selector___repr__(self)
5236 return _object_cast_to_Mol2Selector(o)
5237 get_from = staticmethod(get_from)
5239 Mol2Selector_swigregister = _IMP_atom.Mol2Selector_swigregister
5240 Mol2Selector_swigregister(Mol2Selector)
5242 class AllMol2Selector(Mol2Selector):
5243 """Proxy of C++ IMP::atom::AllMol2Selector class"""
5244 __swig_setmethods__ = {}
5245 for _s
in [Mol2Selector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5246 __setattr__ =
lambda self, name, value: _swig_setattr(self, AllMol2Selector, name, value)
5247 __swig_getmethods__ = {}
5248 for _s
in [Mol2Selector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5249 __getattr__ =
lambda self, name: _swig_getattr(self, AllMol2Selector, name)
5250 def get_version_info(self):
5251 """get_version_info(AllMol2Selector self) -> VersionInfo"""
5252 return _IMP_atom.AllMol2Selector_get_version_info(self)
5255 """__str__(AllMol2Selector self) -> std::string"""
5256 return _IMP_atom.AllMol2Selector___str__(self)
5259 """__repr__(AllMol2Selector self) -> std::string"""
5260 return _IMP_atom.AllMol2Selector___repr__(self)
5263 return _object_cast_to_AllMol2Selector(o)
5264 get_from = staticmethod(get_from)
5267 """__init__(IMP::atom::AllMol2Selector self) -> AllMol2Selector"""
5268 this = _IMP_atom.new_AllMol2Selector()
5269 try: self.this.append(this)
5270 except: self.this = this
5271 AllMol2Selector_swigregister = _IMP_atom.AllMol2Selector_swigregister
5272 AllMol2Selector_swigregister(AllMol2Selector)
5274 class NonHydrogenMol2Selector(Mol2Selector):
5275 """Proxy of C++ IMP::atom::NonHydrogenMol2Selector class"""
5276 __swig_setmethods__ = {}
5277 for _s
in [Mol2Selector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5278 __setattr__ =
lambda self, name, value: _swig_setattr(self, NonHydrogenMol2Selector, name, value)
5279 __swig_getmethods__ = {}
5280 for _s
in [Mol2Selector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5281 __getattr__ =
lambda self, name: _swig_getattr(self, NonHydrogenMol2Selector, name)
5282 def get_version_info(self):
5283 """get_version_info(NonHydrogenMol2Selector self) -> VersionInfo"""
5284 return _IMP_atom.NonHydrogenMol2Selector_get_version_info(self)
5287 """__str__(NonHydrogenMol2Selector self) -> std::string"""
5288 return _IMP_atom.NonHydrogenMol2Selector___str__(self)
5291 """__repr__(NonHydrogenMol2Selector self) -> std::string"""
5292 return _IMP_atom.NonHydrogenMol2Selector___repr__(self)
5295 return _object_cast_to_NonHydrogenMol2Selector(o)
5296 get_from = staticmethod(get_from)
5299 """__init__(IMP::atom::NonHydrogenMol2Selector self) -> NonHydrogenMol2Selector"""
5300 this = _IMP_atom.new_NonHydrogenMol2Selector()
5301 try: self.this.append(this)
5302 except: self.this = this
5303 NonHydrogenMol2Selector_swigregister = _IMP_atom.NonHydrogenMol2Selector_swigregister
5304 NonHydrogenMol2Selector_swigregister(NonHydrogenMol2Selector)
5309 read_mol2(TextInput mol2_file, Model model, Mol2Selector mol2sel=nullptr) -> Hierarchy
5310 read_mol2(TextInput mol2_file, Model model) -> Hierarchy
5312 return _IMP_atom.read_mol2(*args)
5315 """write_mol2(Hierarchy rhd, TextOutput file_name)"""
5316 return _IMP_atom.write_mol2(*args)
5318 """Proxy of C++ IMP::atom::SecondaryStructureResidue class"""
5319 __swig_setmethods__ = {}
5320 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5321 __setattr__ =
lambda self, name, value: _swig_setattr(self, SecondaryStructureResidue, name, value)
5322 __swig_getmethods__ = {}
5323 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5324 __getattr__ =
lambda self, name: _swig_getattr(self, SecondaryStructureResidue, name)
5325 def __init__(self, *args):
5327 __init__(IMP::atom::SecondaryStructureResidue self) -> SecondaryStructureResidue
5328 __init__(IMP::atom::SecondaryStructureResidue self, Model m, ::IMP::kernel::ParticleIndex id) -> SecondaryStructureResidue
5329 __init__(IMP::atom::SecondaryStructureResidue self, _ParticleAdaptor d) -> SecondaryStructureResidue
5331 this = _IMP_atom.new_SecondaryStructureResidue(*args)
5332 try: self.this.append(this)
5333 except: self.this = this
5334 def decorate_particle(*args):
5335 """decorate_particle(Particle p) -> SecondaryStructureResidue"""
5336 return _IMP_atom.SecondaryStructureResidue_decorate_particle(*args)
5338 if _newclass:decorate_particle = staticmethod(decorate_particle)
5339 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
5340 def show(self, *args):
5342 show(SecondaryStructureResidue self, _ostream out=std::cout)
5343 show(SecondaryStructureResidue self)
5345 return _IMP_atom.SecondaryStructureResidue_show(self, *args)
5347 def setup_particle(*args):
5349 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand,
5350 IMP::Float prob_coil) -> SecondaryStructureResidue
5351 setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
5352 setup_particle(Particle res_p) -> SecondaryStructureResidue
5354 return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
5356 if _newclass:setup_particle = staticmethod(setup_particle)
5357 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
5358 def get_is_setup(*args):
5360 get_is_setup(_ParticleAdaptor p) -> bool
5361 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
5363 return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
5365 if _newclass:get_is_setup = staticmethod(get_is_setup)
5366 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
5367 def get_particle(self):
5368 """get_particle(SecondaryStructureResidue self) -> Particle"""
5369 return _IMP_atom.SecondaryStructureResidue_get_particle(self)
5371 def get_all_probabilities(self):
5372 """get_all_probabilities(SecondaryStructureResidue self) -> IMP::Floats"""
5373 return _IMP_atom.SecondaryStructureResidue_get_all_probabilities(self)
5375 def get_prob_helix(self):
5376 """get_prob_helix(SecondaryStructureResidue self) -> IMP::Float"""
5377 return _IMP_atom.SecondaryStructureResidue_get_prob_helix(self)
5379 def set_prob_helix(self, *args):
5380 """set_prob_helix(SecondaryStructureResidue self, IMP::Float t)"""
5381 return _IMP_atom.SecondaryStructureResidue_set_prob_helix(self, *args)
5383 def get_prob_strand(self):
5384 """get_prob_strand(SecondaryStructureResidue self) -> IMP::Float"""
5385 return _IMP_atom.SecondaryStructureResidue_get_prob_strand(self)
5387 def set_prob_strand(self, *args):
5388 """set_prob_strand(SecondaryStructureResidue self, IMP::Float t)"""
5389 return _IMP_atom.SecondaryStructureResidue_set_prob_strand(self, *args)
5391 def get_prob_coil(self):
5392 """get_prob_coil(SecondaryStructureResidue self) -> IMP::Float"""
5393 return _IMP_atom.SecondaryStructureResidue_get_prob_coil(self)
5395 def set_prob_coil(self, *args):
5396 """set_prob_coil(SecondaryStructureResidue self, IMP::Float t)"""
5397 return _IMP_atom.SecondaryStructureResidue_set_prob_coil(self, *args)
5399 def get_prob_helix_key():
5400 """get_prob_helix_key() -> FloatKey"""
5401 return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
5403 if _newclass:get_prob_helix_key = staticmethod(get_prob_helix_key)
5404 __swig_getmethods__[
"get_prob_helix_key"] =
lambda x: get_prob_helix_key
5405 def get_prob_strand_key():
5406 """get_prob_strand_key() -> FloatKey"""
5407 return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
5409 if _newclass:get_prob_strand_key = staticmethod(get_prob_strand_key)
5410 __swig_getmethods__[
"get_prob_strand_key"] =
lambda x: get_prob_strand_key
5411 def get_prob_coil_key():
5412 """get_prob_coil_key() -> FloatKey"""
5413 return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
5415 if _newclass:get_prob_coil_key = staticmethod(get_prob_coil_key)
5416 __swig_getmethods__[
"get_prob_coil_key"] =
lambda x: get_prob_coil_key
5417 def add_attribute(self, *args):
5419 add_attribute(SecondaryStructureResidue self, FloatKey k, IMP::Float v, bool opt)
5420 add_attribute(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
5421 add_attribute(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
5422 add_attribute(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
5423 add_attribute(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
5424 add_attribute(SecondaryStructureResidue self, ObjectKey a0, Object a1)
5426 return _IMP_atom.SecondaryStructureResidue_add_attribute(self, *args)
5428 def get_value(self, *args):
5430 get_value(SecondaryStructureResidue self, FloatKey a0) -> IMP::Float
5431 get_value(SecondaryStructureResidue self, IntKey a0) -> IMP::Int
5432 get_value(SecondaryStructureResidue self, StringKey a0) -> IMP::String
5433 get_value(SecondaryStructureResidue self, ParticleIndexKey a0) -> Particle
5434 get_value(SecondaryStructureResidue self, ObjectKey a0) -> Object
5436 return _IMP_atom.SecondaryStructureResidue_get_value(self, *args)
5438 def set_value(self, *args):
5440 set_value(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
5441 set_value(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
5442 set_value(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
5443 set_value(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
5444 set_value(SecondaryStructureResidue self, ObjectKey a0, Object a1)
5446 return _IMP_atom.SecondaryStructureResidue_set_value(self, *args)
5448 def remove_attribute(self, *args):
5450 remove_attribute(SecondaryStructureResidue self, FloatKey a0)
5451 remove_attribute(SecondaryStructureResidue self, IntKey a0)
5452 remove_attribute(SecondaryStructureResidue self, StringKey a0)
5453 remove_attribute(SecondaryStructureResidue self, ParticleIndexKey a0)
5454 remove_attribute(SecondaryStructureResidue self, ObjectKey a0)
5456 return _IMP_atom.SecondaryStructureResidue_remove_attribute(self, *args)
5458 def has_attribute(self, *args):
5460 has_attribute(SecondaryStructureResidue self, FloatKey a0) -> bool
5461 has_attribute(SecondaryStructureResidue self, IntKey a0) -> bool
5462 has_attribute(SecondaryStructureResidue self, StringKey a0) -> bool
5463 has_attribute(SecondaryStructureResidue self, ParticleIndexKey a0) -> bool
5464 has_attribute(SecondaryStructureResidue self, ObjectKey a0) -> bool
5466 return _IMP_atom.SecondaryStructureResidue_has_attribute(self, *args)
5468 def get_derivative(self, *args):
5469 """get_derivative(SecondaryStructureResidue self, FloatKey a0) -> double"""
5470 return _IMP_atom.SecondaryStructureResidue_get_derivative(self, *args)
5473 """get_name(SecondaryStructureResidue self) -> std::string"""
5474 return _IMP_atom.SecondaryStructureResidue_get_name(self)
5476 def clear_caches(self):
5477 """clear_caches(SecondaryStructureResidue self)"""
5478 return _IMP_atom.SecondaryStructureResidue_clear_caches(self)
5480 def set_name(self, *args):
5481 """set_name(SecondaryStructureResidue self, std::string a0)"""
5482 return _IMP_atom.SecondaryStructureResidue_set_name(self, *args)
5485 """set_check_level(SecondaryStructureResidue self, IMP::base::CheckLevel a0)"""
5486 return _IMP_atom.SecondaryStructureResidue_set_check_level(self, *args)
5488 def add_to_derivative(self, *args):
5489 """add_to_derivative(SecondaryStructureResidue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5490 return _IMP_atom.SecondaryStructureResidue_add_to_derivative(self, *args)
5492 def set_is_optimized(self, *args):
5493 """set_is_optimized(SecondaryStructureResidue self, FloatKey a0, bool a1)"""
5494 return _IMP_atom.SecondaryStructureResidue_set_is_optimized(self, *args)
5496 def get_is_optimized(self, *args):
5497 """get_is_optimized(SecondaryStructureResidue self, FloatKey a0) -> bool"""
5498 return _IMP_atom.SecondaryStructureResidue_get_is_optimized(self, *args)
5501 """get_check_level(SecondaryStructureResidue self) -> IMP::base::CheckLevel"""
5502 return _IMP_atom.SecondaryStructureResidue_get_check_level(self)
5504 def __eq__(self, *args):
5506 __eq__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5507 __eq__(SecondaryStructureResidue self, Particle d) -> bool
5509 return _IMP_atom.SecondaryStructureResidue___eq__(self, *args)
5511 def __ne__(self, *args):
5513 __ne__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5514 __ne__(SecondaryStructureResidue self, Particle d) -> bool
5516 return _IMP_atom.SecondaryStructureResidue___ne__(self, *args)
5518 def __le__(self, *args):
5520 __le__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5521 __le__(SecondaryStructureResidue self, Particle d) -> bool
5523 return _IMP_atom.SecondaryStructureResidue___le__(self, *args)
5525 def __lt__(self, *args):
5527 __lt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5528 __lt__(SecondaryStructureResidue self, Particle d) -> bool
5530 return _IMP_atom.SecondaryStructureResidue___lt__(self, *args)
5532 def __ge__(self, *args):
5534 __ge__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5535 __ge__(SecondaryStructureResidue self, Particle d) -> bool
5537 return _IMP_atom.SecondaryStructureResidue___ge__(self, *args)
5539 def __gt__(self, *args):
5541 __gt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5542 __gt__(SecondaryStructureResidue self, Particle d) -> bool
5544 return _IMP_atom.SecondaryStructureResidue___gt__(self, *args)
5547 """__str__(SecondaryStructureResidue self) -> std::string"""
5548 return _IMP_atom.SecondaryStructureResidue___str__(self)
5551 """__repr__(SecondaryStructureResidue self) -> std::string"""
5552 return _IMP_atom.SecondaryStructureResidue___repr__(self)
5554 __swig_destroy__ = _IMP_atom.delete_SecondaryStructureResidue
5555 __del__ =
lambda self :
None;
5556 SecondaryStructureResidue_swigregister = _IMP_atom.SecondaryStructureResidue_swigregister
5557 SecondaryStructureResidue_swigregister(SecondaryStructureResidue)
5559 def SecondaryStructureResidue_decorate_particle(*args):
5560 """SecondaryStructureResidue_decorate_particle(Particle p) -> SecondaryStructureResidue"""
5561 return _IMP_atom.SecondaryStructureResidue_decorate_particle(*args)
5563 def SecondaryStructureResidue_setup_particle(*args):
5565 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand,
5566 IMP::Float prob_coil) -> SecondaryStructureResidue
5567 setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
5568 SecondaryStructureResidue_setup_particle(Particle res_p) -> SecondaryStructureResidue
5570 return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
5572 def SecondaryStructureResidue_get_is_setup(*args):
5574 get_is_setup(_ParticleAdaptor p) -> bool
5575 SecondaryStructureResidue_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
5577 return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
5579 def SecondaryStructureResidue_get_prob_helix_key():
5580 """SecondaryStructureResidue_get_prob_helix_key() -> FloatKey"""
5581 return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
5583 def SecondaryStructureResidue_get_prob_strand_key():
5584 """SecondaryStructureResidue_get_prob_strand_key() -> FloatKey"""
5585 return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
5587 def SecondaryStructureResidue_get_prob_coil_key():
5588 """SecondaryStructureResidue_get_prob_coil_key() -> FloatKey"""
5589 return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
5594 setup_coarse_secondary_structure_residue(IMP::kernel::Particles const & ssr_ps, Model mdl, bool winner_takes_all_per_res=False) -> SecondaryStructureResidue
5595 setup_coarse_secondary_structure_residue(IMP::kernel::Particles const & ssr_ps, Model mdl) -> SecondaryStructureResidue
5597 return _IMP_atom.setup_coarse_secondary_structure_residue(*args)
5601 setup_coarse_secondary_structure_residues(IMP::kernel::Particles const & ssr_ps, Model mdl, int coarse_factor, int start_res_num,
5602 bool winner_takes_all_per_res=False) -> IMP::atom::SecondaryStructureResidues
5603 setup_coarse_secondary_structure_residues(IMP::kernel::Particles const & ssr_ps, Model mdl, int coarse_factor, int start_res_num) -> IMP::atom::SecondaryStructureResidues
5605 return _IMP_atom.setup_coarse_secondary_structure_residues(*args)
5608 """get_secondary_structure_match_score(SecondaryStructureResidue ssr1, SecondaryStructureResidue ssr2) -> IMP::Float"""
5609 return _IMP_atom.get_secondary_structure_match_score(*args)
5611 def read_psipred(*args):
5613 read_psipred(TextInput inf, Model mdl) -> IMP::atom::SecondaryStructureResidues
5614 read_psipred(TextInput inf, IMP::kernel::Particles ps) -> IMP::atom::SecondaryStructureResidues
5616 return _IMP_atom.read_psipred(*args)
5618 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> class"""
5619 __swig_setmethods__ = {}
5620 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5621 __setattr__ =
lambda self, name, value: _swig_setattr(self, _ADopeBase, name, value)
5622 __swig_getmethods__ = {}
5623 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5624 __getattr__ =
lambda self, name: _swig_getattr(self, _ADopeBase, name)
5625 __repr__ = _swig_repr
5626 def __init__(self, *args):
5628 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0, std::string name="FunctorDistancePairScore %1%") -> _ADopeBase
5629 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0) -> _ADopeBase
5631 this = _IMP_atom.new__ADopeBase(*args)
5632 try: self.this.append(this)
5633 except: self.this = this
5634 def do_get_inputs(self, *args):
5635 """do_get_inputs(_ADopeBase self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
5636 return _IMP_atom._ADopeBase_do_get_inputs(self, *args)
5638 def get_version_info(self):
5639 """get_version_info(_ADopeBase self) -> VersionInfo"""
5640 return _IMP_atom._ADopeBase_get_version_info(self)
5642 _ADopeBase_swigregister = _IMP_atom._ADopeBase_swigregister
5643 _ADopeBase_swigregister(_ADopeBase)
5646 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::DopeType,false,true,false)>)> class"""
5647 __swig_setmethods__ = {}
5648 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5649 __setattr__ =
lambda self, name, value: _swig_setattr(self, _BDopeBase, name, value)
5650 __swig_getmethods__ = {}
5651 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5652 __getattr__ =
lambda self, name: _swig_getattr(self, _BDopeBase, name)
5653 __repr__ = _swig_repr
5654 def __init__(self, *args):
5656 __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,
5657 std::string name="FunctorDistancePairScore %1%") -> _BDopeBase
5658 __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
5660 this = _IMP_atom.new__BDopeBase(*args)
5661 try: self.this.append(this)
5662 except: self.this = this
5663 def do_get_inputs(self, *args):
5664 """do_get_inputs(_BDopeBase self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
5665 return _IMP_atom._BDopeBase_do_get_inputs(self, *args)
5667 def get_version_info(self):
5668 """get_version_info(_BDopeBase self) -> VersionInfo"""
5669 return _IMP_atom._BDopeBase_get_version_info(self)
5671 _BDopeBase_swigregister = _IMP_atom._BDopeBase_swigregister
5672 _BDopeBase_swigregister(_BDopeBase)
5675 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> class"""
5676 __swig_setmethods__ = {}
5677 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5678 __setattr__ =
lambda self, name, value: _swig_setattr(self, _OrientedSoapBase, name, value)
5679 __swig_getmethods__ = {}
5680 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5681 __getattr__ =
lambda self, name: _swig_getattr(self, _OrientedSoapBase, name)
5682 __repr__ = _swig_repr
5683 def __init__(self, *args):
5685 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::OrientedSoap >::DistanceScore const & t0,
5686 std::string name="FunctorDistancePairScore %1%") -> _OrientedSoapBase
5687 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::OrientedSoap >::DistanceScore const & t0) -> _OrientedSoapBase
5689 this = _IMP_atom.new__OrientedSoapBase(*args)
5690 try: self.this.append(this)
5691 except: self.this = this
5692 def do_get_inputs(self, *args):
5693 """do_get_inputs(_OrientedSoapBase self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
5694 return _IMP_atom._OrientedSoapBase_do_get_inputs(self, *args)
5696 def get_version_info(self):
5697 """get_version_info(_OrientedSoapBase self) -> VersionInfo"""
5698 return _IMP_atom._OrientedSoapBase_get_version_info(self)
5700 _OrientedSoapBase_swigregister = _IMP_atom._OrientedSoapBase_swigregister
5701 _OrientedSoapBase_swigregister(_OrientedSoapBase)
5704 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::ProteinLigandType,true,false)>)> class"""
5705 __swig_setmethods__ = {}
5706 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5707 __setattr__ =
lambda self, name, value: _swig_setattr(self, _SPSFTB, name, value)
5708 __swig_getmethods__ = {}
5709 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5710 __getattr__ =
lambda self, name: _swig_getattr(self, _SPSFTB, name)
5711 __repr__ = _swig_repr
5712 def __init__(self, *args):
5714 __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,
5715 std::string name="FunctorDistancePairScore %1%") -> _SPSFTB
5716 __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
5718 this = _IMP_atom.new__SPSFTB(*args)
5719 try: self.this.append(this)
5720 except: self.this = this
5721 def do_get_inputs(self, *args):
5722 """do_get_inputs(_SPSFTB self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
5723 return _IMP_atom._SPSFTB_do_get_inputs(self, *args)
5725 def get_version_info(self):
5726 """get_version_info(_SPSFTB self) -> VersionInfo"""
5727 return _IMP_atom._SPSFTB_get_version_info(self)
5729 _SPSFTB_swigregister = _IMP_atom._SPSFTB_swigregister
5730 _SPSFTB_swigregister(_SPSFTB)
5732 class _SPSTF(_SPSFTB):
5733 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> class"""
5734 __swig_setmethods__ = {}
5735 for _s
in [_SPSFTB]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5736 __setattr__ =
lambda self, name, value: _swig_setattr(self, _SPSTF, name, value)
5737 __swig_getmethods__ = {}
5738 for _s
in [_SPSFTB]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5739 __getattr__ =
lambda self, name: _swig_getattr(self, _SPSTF, name)
5740 __repr__ = _swig_repr
5741 def __init__(self, *args):
5743 __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file) -> _SPSTF
5744 __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSTF
5746 this = _IMP_atom.new__SPSTF(*args)
5747 try: self.this.append(this)
5748 except: self.this = this
5749 __swig_destroy__ = _IMP_atom.delete__SPSTF
5750 __del__ =
lambda self :
None;
5751 _SPSTF_swigregister = _IMP_atom._SPSTF_swigregister
5752 _SPSTF_swigregister(_SPSTF)
5754 class _SPSFT(_BDopeBase):
5755 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> class"""
5756 __swig_setmethods__ = {}
5757 for _s
in [_BDopeBase]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5758 __setattr__ =
lambda self, name, value: _swig_setattr(self, _SPSFT, name, value)
5759 __swig_getmethods__ = {}
5760 for _s
in [_BDopeBase]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5761 __getattr__ =
lambda self, name: _swig_getattr(self, _SPSFT, name)
5762 __repr__ = _swig_repr
5763 def __init__(self, *args):
5765 __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file) -> _SPSFT
5766 __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSFT
5768 this = _IMP_atom.new__SPSFT(*args)
5769 try: self.this.append(this)
5770 except: self.this = this
5771 __swig_destroy__ = _IMP_atom.delete__SPSFT
5772 __del__ =
lambda self :
None;
5773 _SPSFT_swigregister = _IMP_atom._SPSFT_swigregister
5774 _SPSFT_swigregister(_SPSFT)
5776 class ProteinLigandAtomPairScore(_SPSTF):
5777 """Proxy of C++ IMP::atom::ProteinLigandAtomPairScore class"""
5778 __swig_setmethods__ = {}
5779 for _s
in [_SPSTF]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5780 __setattr__ =
lambda self, name, value: _swig_setattr(self, ProteinLigandAtomPairScore, name, value)
5781 __swig_getmethods__ = {}
5782 for _s
in [_SPSTF]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5783 __getattr__ =
lambda self, name: _swig_getattr(self, ProteinLigandAtomPairScore, name)
5784 def __init__(self, *args):
5786 __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold=std::numeric_limits< double >::max()) -> ProteinLigandAtomPairScore
5787 __init__(IMP::atom::ProteinLigandAtomPairScore self) -> ProteinLigandAtomPairScore
5788 __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold, TextInput data_file) -> ProteinLigandAtomPairScore
5790 this = _IMP_atom.new_ProteinLigandAtomPairScore(*args)
5791 try: self.this.append(this)
5792 except: self.this = this
5793 def get_maximum_distance(self):
5794 """get_maximum_distance(ProteinLigandAtomPairScore self) -> double"""
5795 return _IMP_atom.ProteinLigandAtomPairScore_get_maximum_distance(self)
5798 """__str__(ProteinLigandAtomPairScore self) -> std::string"""
5799 return _IMP_atom.ProteinLigandAtomPairScore___str__(self)
5802 """__repr__(ProteinLigandAtomPairScore self) -> std::string"""
5803 return _IMP_atom.ProteinLigandAtomPairScore___repr__(self)
5806 return _object_cast_to_ProteinLigandAtomPairScore(o)
5807 get_from = staticmethod(get_from)
5809 __swig_destroy__ = _IMP_atom.delete_ProteinLigandAtomPairScore
5810 __del__ =
lambda self :
None;
5811 ProteinLigandAtomPairScore_swigregister = _IMP_atom.ProteinLigandAtomPairScore_swigregister
5812 ProteinLigandAtomPairScore_swigregister(ProteinLigandAtomPairScore)
5815 """Proxy of C++ IMP::atom::ProteinLigandRestraint class"""
5816 __swig_setmethods__ = {}
5818 __setattr__ =
lambda self, name, value: _swig_setattr(self, ProteinLigandRestraint, name, value)
5819 __swig_getmethods__ = {}
5821 __getattr__ =
lambda self, name: _swig_getattr(self, ProteinLigandRestraint, name)
5822 def __init__(self, *args):
5824 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold=std::numeric_limits< double >::max()) -> ProteinLigandRestraint
5825 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand) -> ProteinLigandRestraint
5826 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold, TextInput data_file) -> ProteinLigandRestraint
5828 this = _IMP_atom.new_ProteinLigandRestraint(*args)
5829 try: self.this.append(this)
5830 except: self.this = this
5832 """__str__(ProteinLigandRestraint self) -> std::string"""
5833 return _IMP_atom.ProteinLigandRestraint___str__(self)
5836 """__repr__(ProteinLigandRestraint self) -> std::string"""
5837 return _IMP_atom.ProteinLigandRestraint___repr__(self)
5840 return _object_cast_to_ProteinLigandRestraint(o)
5841 get_from = staticmethod(get_from)
5843 __swig_destroy__ = _IMP_atom.delete_ProteinLigandRestraint
5844 __del__ =
lambda self :
None;
5845 ProteinLigandRestraint_swigregister = _IMP_atom.ProteinLigandRestraint_swigregister
5846 ProteinLigandRestraint_swigregister(ProteinLigandRestraint)
5850 """add_protein_ligand_score_data(Hierarchy h)"""
5851 return _IMP_atom.add_protein_ligand_score_data(*args)
5852 class AtomType(IMP.base._Value):
5853 """Proxy of C++ IMP::Key<(8974343,false)> class"""
5854 __swig_setmethods__ = {}
5855 for _s
in [IMP.base._Value]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5856 __setattr__ =
lambda self, name, value: _swig_setattr(self, AtomType, name, value)
5857 __swig_getmethods__ = {}
5858 for _s
in [IMP.base._Value]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5859 __getattr__ =
lambda self, name: _swig_getattr(self, AtomType, name)
5860 def __init__(self, *args):
5862 __init__(IMP::Key<(8974343,false)> self) -> AtomType
5863 __init__(IMP::Key<(8974343,false)> self, std::string c) -> AtomType
5864 __init__(IMP::Key<(8974343,false)> self, unsigned int i) -> AtomType
5866 this = _IMP_atom.new_AtomType(*args)
5867 try: self.this.append(this)
5868 except: self.this = this
5870 """add_key(std::string sc) -> unsigned int"""
5871 return _IMP_atom.AtomType_add_key(*args)
5873 if _newclass:add_key = staticmethod(add_key)
5874 __swig_getmethods__[
"add_key"] =
lambda x: add_key
5875 def get_key_exists(*args):
5876 """get_key_exists(std::string sc) -> bool"""
5877 return _IMP_atom.AtomType_get_key_exists(*args)
5879 if _newclass:get_key_exists = staticmethod(get_key_exists)
5880 __swig_getmethods__[
"get_key_exists"] =
lambda x: get_key_exists
5881 def get_string(self):
5882 """get_string(AtomType self) -> std::string const"""
5883 return _IMP_atom.AtomType_get_string(self)
5885 def __eq__(self, *args):
5886 """__eq__(AtomType self, AtomType o) -> bool"""
5887 return _IMP_atom.AtomType___eq__(self, *args)
5889 def __ne__(self, *args):
5890 """__ne__(AtomType self, AtomType o) -> bool"""
5891 return _IMP_atom.AtomType___ne__(self, *args)
5893 def __lt__(self, *args):
5894 """__lt__(AtomType self, AtomType o) -> bool"""
5895 return _IMP_atom.AtomType___lt__(self, *args)
5897 def __gt__(self, *args):
5898 """__gt__(AtomType self, AtomType o) -> bool"""
5899 return _IMP_atom.AtomType___gt__(self, *args)
5901 def __ge__(self, *args):
5902 """__ge__(AtomType self, AtomType o) -> bool"""
5903 return _IMP_atom.AtomType___ge__(self, *args)
5905 def __le__(self, *args):
5906 """__le__(AtomType self, AtomType o) -> bool"""
5907 return _IMP_atom.AtomType___le__(self, *args)
5910 """__hash__(AtomType self) -> std::size_t"""
5911 return _IMP_atom.AtomType___hash__(self)
5913 def show(self, *args):
5915 show(AtomType self, _ostream out=std::cout)
5918 return _IMP_atom.AtomType_show(self, *args)
5920 def add_alias(*args):
5921 """add_alias(AtomType old_key, std::string new_name) -> AtomType"""
5922 return _IMP_atom.AtomType_add_alias(*args)
5924 if _newclass:add_alias = staticmethod(add_alias)
5925 __swig_getmethods__[
"add_alias"] =
lambda x: add_alias
5927 """get_index(AtomType self) -> unsigned int"""
5928 return _IMP_atom.AtomType_get_index(self)
5930 def show_all(*args):
5931 """show_all(_ostream out)"""
5932 return _IMP_atom.AtomType_show_all(*args)
5934 if _newclass:show_all = staticmethod(show_all)
5935 __swig_getmethods__[
"show_all"] =
lambda x: show_all
5936 def get_all_strings():
5937 """get_all_strings() -> IMP::base::Vector< std::string >"""
5938 return _IMP_atom.AtomType_get_all_strings()
5940 if _newclass:get_all_strings = staticmethod(get_all_strings)
5941 __swig_getmethods__[
"get_all_strings"] =
lambda x: get_all_strings
5942 def get_number_unique():
5943 """get_number_unique() -> unsigned int"""
5944 return _IMP_atom.AtomType_get_number_unique()
5946 if _newclass:get_number_unique = staticmethod(get_number_unique)
5947 __swig_getmethods__[
"get_number_unique"] =
lambda x: get_number_unique
5949 """__str__(AtomType self) -> std::string"""
5950 return _IMP_atom.AtomType___str__(self)
5953 """__repr__(AtomType self) -> std::string"""
5954 return _IMP_atom.AtomType___repr__(self)
5956 __swig_destroy__ = _IMP_atom.delete_AtomType
5957 __del__ =
lambda self :
None;
5958 AtomType_swigregister = _IMP_atom.AtomType_swigregister
5959 AtomType_swigregister(AtomType)
5961 def AtomType_add_key(*args):
5962 """AtomType_add_key(std::string sc) -> unsigned int"""
5963 return _IMP_atom.AtomType_add_key(*args)
5965 def AtomType_get_key_exists(*args):
5966 """AtomType_get_key_exists(std::string sc) -> bool"""
5967 return _IMP_atom.AtomType_get_key_exists(*args)
5969 def AtomType_add_alias(*args):
5970 """AtomType_add_alias(AtomType old_key, std::string new_name) -> AtomType"""
5971 return _IMP_atom.AtomType_add_alias(*args)
5973 def AtomType_show_all(*args):
5974 """AtomType_show_all(_ostream out)"""
5975 return _IMP_atom.AtomType_show_all(*args)
5977 def AtomType_get_all_strings():
5978 """AtomType_get_all_strings() -> IMP::base::Vector< std::string >"""
5979 return _IMP_atom.AtomType_get_all_strings()
5981 def AtomType_get_number_unique():
5982 """AtomType_get_number_unique() -> unsigned int"""
5983 return _IMP_atom.AtomType_get_number_unique()
5985 class ResidueType(IMP.base._Value):
5986 """Proxy of C++ IMP::Key<(90784334,true)> class"""
5987 __swig_setmethods__ = {}
5988 for _s
in [IMP.base._Value]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5989 __setattr__ =
lambda self, name, value: _swig_setattr(self, ResidueType, name, value)
5990 __swig_getmethods__ = {}
5991 for _s
in [IMP.base._Value]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5992 __getattr__ =
lambda self, name: _swig_getattr(self, ResidueType, name)
5993 def __init__(self, *args):
5995 __init__(IMP::Key<(90784334,true)> self) -> ResidueType
5996 __init__(IMP::Key<(90784334,true)> self, std::string c) -> ResidueType
5997 __init__(IMP::Key<(90784334,true)> self, unsigned int i) -> ResidueType
5999 this = _IMP_atom.new_ResidueType(*args)
6000 try: self.this.append(this)
6001 except: self.this = this
6003 """add_key(std::string sc) -> unsigned int"""
6004 return _IMP_atom.ResidueType_add_key(*args)
6006 if _newclass:add_key = staticmethod(add_key)
6007 __swig_getmethods__[
"add_key"] =
lambda x: add_key
6008 def get_key_exists(*args):
6009 """get_key_exists(std::string sc) -> bool"""
6010 return _IMP_atom.ResidueType_get_key_exists(*args)
6012 if _newclass:get_key_exists = staticmethod(get_key_exists)
6013 __swig_getmethods__[
"get_key_exists"] =
lambda x: get_key_exists
6014 def get_string(self):
6015 """get_string(ResidueType self) -> std::string const"""
6016 return _IMP_atom.ResidueType_get_string(self)
6018 def __eq__(self, *args):
6019 """__eq__(ResidueType self, ResidueType o) -> bool"""
6020 return _IMP_atom.ResidueType___eq__(self, *args)
6022 def __ne__(self, *args):
6023 """__ne__(ResidueType self, ResidueType o) -> bool"""
6024 return _IMP_atom.ResidueType___ne__(self, *args)
6026 def __lt__(self, *args):
6027 """__lt__(ResidueType self, ResidueType o) -> bool"""
6028 return _IMP_atom.ResidueType___lt__(self, *args)
6030 def __gt__(self, *args):
6031 """__gt__(ResidueType self, ResidueType o) -> bool"""
6032 return _IMP_atom.ResidueType___gt__(self, *args)
6034 def __ge__(self, *args):
6035 """__ge__(ResidueType self, ResidueType o) -> bool"""
6036 return _IMP_atom.ResidueType___ge__(self, *args)
6038 def __le__(self, *args):
6039 """__le__(ResidueType self, ResidueType o) -> bool"""
6040 return _IMP_atom.ResidueType___le__(self, *args)
6043 """__hash__(ResidueType self) -> std::size_t"""
6044 return _IMP_atom.ResidueType___hash__(self)
6046 def show(self, *args):
6048 show(ResidueType self, _ostream out=std::cout)
6049 show(ResidueType self)
6051 return _IMP_atom.ResidueType_show(self, *args)
6053 def add_alias(*args):
6054 """add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
6055 return _IMP_atom.ResidueType_add_alias(*args)
6057 if _newclass:add_alias = staticmethod(add_alias)
6058 __swig_getmethods__[
"add_alias"] =
lambda x: add_alias
6060 """get_index(ResidueType self) -> unsigned int"""
6061 return _IMP_atom.ResidueType_get_index(self)
6063 def show_all(*args):
6064 """show_all(_ostream out)"""
6065 return _IMP_atom.ResidueType_show_all(*args)
6067 if _newclass:show_all = staticmethod(show_all)
6068 __swig_getmethods__[
"show_all"] =
lambda x: show_all
6069 def get_all_strings():
6070 """get_all_strings() -> IMP::base::Vector< std::string >"""
6071 return _IMP_atom.ResidueType_get_all_strings()
6073 if _newclass:get_all_strings = staticmethod(get_all_strings)
6074 __swig_getmethods__[
"get_all_strings"] =
lambda x: get_all_strings
6075 def get_number_unique():
6076 """get_number_unique() -> unsigned int"""
6077 return _IMP_atom.ResidueType_get_number_unique()
6079 if _newclass:get_number_unique = staticmethod(get_number_unique)
6080 __swig_getmethods__[
"get_number_unique"] =
lambda x: get_number_unique
6082 """__str__(ResidueType self) -> std::string"""
6083 return _IMP_atom.ResidueType___str__(self)
6086 """__repr__(ResidueType self) -> std::string"""
6087 return _IMP_atom.ResidueType___repr__(self)
6089 __swig_destroy__ = _IMP_atom.delete_ResidueType
6090 __del__ =
lambda self :
None;
6091 ResidueType_swigregister = _IMP_atom.ResidueType_swigregister
6092 ResidueType_swigregister(ResidueType)
6094 def ResidueType_add_key(*args):
6095 """ResidueType_add_key(std::string sc) -> unsigned int"""
6096 return _IMP_atom.ResidueType_add_key(*args)
6098 def ResidueType_get_key_exists(*args):
6099 """ResidueType_get_key_exists(std::string sc) -> bool"""
6100 return _IMP_atom.ResidueType_get_key_exists(*args)
6102 def ResidueType_add_alias(*args):
6103 """ResidueType_add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
6104 return _IMP_atom.ResidueType_add_alias(*args)
6106 def ResidueType_show_all(*args):
6107 """ResidueType_show_all(_ostream out)"""
6108 return _IMP_atom.ResidueType_show_all(*args)
6110 def ResidueType_get_all_strings():
6111 """ResidueType_get_all_strings() -> IMP::base::Vector< std::string >"""
6112 return _IMP_atom.ResidueType_get_all_strings()
6114 def ResidueType_get_number_unique():
6115 """ResidueType_get_number_unique() -> unsigned int"""
6116 return _IMP_atom.ResidueType_get_number_unique()
6118 UNKNOWN_ELEMENT = _IMP_atom.UNKNOWN_ELEMENT
6227 NUMBER_OF_ELEMENTS = _IMP_atom.NUMBER_OF_ELEMENTS
6229 def hash_value(*args):
6230 """hash_value(IMP::atom::Element e) -> size_t"""
6231 return _IMP_atom.hash_value(*args)
6232 class ElementTable(_object):
6233 """Proxy of C++ IMP::atom::ElementTable class"""
6234 __swig_setmethods__ = {}
6235 __setattr__ =
lambda self, name, value: _swig_setattr(self, ElementTable, name, value)
6236 __swig_getmethods__ = {}
6237 __getattr__ =
lambda self, name: _swig_getattr(self, ElementTable, name)
6238 __repr__ = _swig_repr
6240 """__init__(IMP::atom::ElementTable self) -> ElementTable"""
6241 this = _IMP_atom.new_ElementTable()
6242 try: self.this.append(this)
6243 except: self.this = this
6244 def get_element(self, *args):
6245 """get_element(ElementTable self, std::string const & s) -> IMP::atom::Element"""
6246 return _IMP_atom.ElementTable_get_element(self, *args)
6248 def get_name(self, *args):
6249 """get_name(ElementTable self, IMP::atom::Element e) -> std::string"""
6250 return _IMP_atom.ElementTable_get_name(self, *args)
6253 """get_mass(ElementTable self, IMP::atom::Element e) -> IMP::Float"""
6254 return _IMP_atom.ElementTable_get_mass(self, *args)
6256 __swig_destroy__ = _IMP_atom.delete_ElementTable
6257 __del__ =
lambda self :
None;
6258 ElementTable_swigregister = _IMP_atom.ElementTable_swigregister
6259 ElementTable_swigregister(ElementTable)
6262 def get_element_table():
6263 """get_element_table() -> ElementTable"""
6264 return _IMP_atom.get_element_table()
6265 class Atom(Hierarchy):
6266 """Proxy of C++ IMP::atom::Atom class"""
6267 __swig_setmethods__ = {}
6268 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
6269 __setattr__ =
lambda self, name, value: _swig_setattr(self, Atom, name, value)
6270 __swig_getmethods__ = {}
6271 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
6272 __getattr__ =
lambda self, name: _swig_getattr(self, Atom, name)
6273 def __init__(self, *args):
6275 __init__(IMP::atom::Atom self) -> Atom
6276 __init__(IMP::atom::Atom self, Model m, ::IMP::kernel::ParticleIndex id) -> Atom
6277 __init__(IMP::atom::Atom self, _ParticleAdaptor d) -> Atom
6279 this = _IMP_atom.new_Atom(*args)
6280 try: self.this.append(this)
6281 except: self.this = this
6282 def decorate_particle(*args):
6283 """decorate_particle(Particle p) -> Atom"""
6284 return _IMP_atom.Atom_decorate_particle(*args)
6286 if _newclass:decorate_particle = staticmethod(decorate_particle)
6287 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
6288 def show(self, *args):
6290 show(Atom self, _ostream out=std::cout)
6293 return _IMP_atom.Atom_show(self, *args)
6295 def setup_particle(*args):
6297 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Atom other) -> Atom
6298 setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
6299 setup_particle(Model m, IMP::kernel::ParticleIndex pi, AtomType atom_type) -> Atom
6300 setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
6302 return _IMP_atom.Atom_setup_particle(*args)
6304 if _newclass:setup_particle = staticmethod(setup_particle)
6305 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
6306 def get_is_setup(*args):
6308 get_is_setup(_ParticleAdaptor p) -> bool
6309 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
6311 return _IMP_atom.Atom_get_is_setup(*args)
6313 if _newclass:get_is_setup = staticmethod(get_is_setup)
6314 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
6315 def get_atom_type(self):
6316 """get_atom_type(Atom self) -> AtomType"""
6317 return _IMP_atom.Atom_get_atom_type(self)
6319 def set_atom_type(self, *args):
6320 """set_atom_type(Atom self, AtomType t)"""
6321 return _IMP_atom.Atom_set_atom_type(self, *args)
6323 def get_element(self):
6324 """get_element(Atom self) -> IMP::atom::Element"""
6325 return _IMP_atom.Atom_get_element(self)
6327 def set_element(self, *args):
6328 """set_element(Atom self, IMP::atom::Element e)"""
6329 return _IMP_atom.Atom_set_element(self, *args)
6331 def get_occupancy(self):
6332 """get_occupancy(Atom self) -> double"""
6333 return _IMP_atom.Atom_get_occupancy(self)
6335 def set_occupancy(self, *args):
6336 """set_occupancy(Atom self, double occupancy)"""
6337 return _IMP_atom.Atom_set_occupancy(self, *args)
6339 def get_temperature_factor(self):
6340 """get_temperature_factor(Atom self) -> double"""
6341 return _IMP_atom.Atom_get_temperature_factor(self)
6343 def set_temperature_factor(self, *args):
6344 """set_temperature_factor(Atom self, double tempFactor)"""
6345 return _IMP_atom.Atom_set_temperature_factor(self, *args)
6347 def get_input_index(self):
6348 """get_input_index(Atom self) -> IMP::Int"""
6349 return _IMP_atom.Atom_get_input_index(self)
6351 def set_input_index(self, *args):
6352 """set_input_index(Atom self, IMP::Int t)"""
6353 return _IMP_atom.Atom_set_input_index(self, *args)
6355 def get_atom_type_key():
6356 """get_atom_type_key() -> IntKey"""
6357 return _IMP_atom.Atom_get_atom_type_key()
6359 if _newclass:get_atom_type_key = staticmethod(get_atom_type_key)
6360 __swig_getmethods__[
"get_atom_type_key"] =
lambda x: get_atom_type_key
6361 def get_element_key():
6362 """get_element_key() -> IntKey"""
6363 return _IMP_atom.Atom_get_element_key()
6365 if _newclass:get_element_key = staticmethod(get_element_key)
6366 __swig_getmethods__[
"get_element_key"] =
lambda x: get_element_key
6367 def get_input_index_key():
6368 """get_input_index_key() -> IntKey"""
6369 return _IMP_atom.Atom_get_input_index_key()
6371 if _newclass:get_input_index_key = staticmethod(get_input_index_key)
6372 __swig_getmethods__[
"get_input_index_key"] =
lambda x: get_input_index_key
6373 def get_occupancy_key():
6374 """get_occupancy_key() -> FloatKey"""
6375 return _IMP_atom.Atom_get_occupancy_key()
6377 if _newclass:get_occupancy_key = staticmethod(get_occupancy_key)
6378 __swig_getmethods__[
"get_occupancy_key"] =
lambda x: get_occupancy_key
6379 def get_temperature_factor_key():
6380 """get_temperature_factor_key() -> FloatKey"""
6381 return _IMP_atom.Atom_get_temperature_factor_key()
6383 if _newclass:get_temperature_factor_key = staticmethod(get_temperature_factor_key)
6384 __swig_getmethods__[
"get_temperature_factor_key"] =
lambda x: get_temperature_factor_key
6385 def add_attribute(self, *args):
6387 add_attribute(Atom self, FloatKey k, IMP::Float v, bool opt)
6388 add_attribute(Atom self, FloatKey a0, IMP::Float a1)
6389 add_attribute(Atom self, IntKey a0, IMP::Int a1)
6390 add_attribute(Atom self, StringKey a0, IMP::String a1)
6391 add_attribute(Atom self, ParticleIndexKey a0, Particle a1)
6392 add_attribute(Atom self, ObjectKey a0, Object a1)
6394 return _IMP_atom.Atom_add_attribute(self, *args)
6396 def get_value(self, *args):
6398 get_value(Atom self, FloatKey a0) -> IMP::Float
6399 get_value(Atom self, IntKey a0) -> IMP::Int
6400 get_value(Atom self, StringKey a0) -> IMP::String
6401 get_value(Atom self, ParticleIndexKey a0) -> Particle
6402 get_value(Atom self, ObjectKey a0) -> Object
6404 return _IMP_atom.Atom_get_value(self, *args)
6406 def set_value(self, *args):
6408 set_value(Atom self, FloatKey a0, IMP::Float a1)
6409 set_value(Atom self, IntKey a0, IMP::Int a1)
6410 set_value(Atom self, StringKey a0, IMP::String a1)
6411 set_value(Atom self, ParticleIndexKey a0, Particle a1)
6412 set_value(Atom self, ObjectKey a0, Object a1)
6414 return _IMP_atom.Atom_set_value(self, *args)
6416 def remove_attribute(self, *args):
6418 remove_attribute(Atom self, FloatKey a0)
6419 remove_attribute(Atom self, IntKey a0)
6420 remove_attribute(Atom self, StringKey a0)
6421 remove_attribute(Atom self, ParticleIndexKey a0)
6422 remove_attribute(Atom self, ObjectKey a0)
6424 return _IMP_atom.Atom_remove_attribute(self, *args)
6426 def has_attribute(self, *args):
6428 has_attribute(Atom self, FloatKey a0) -> bool
6429 has_attribute(Atom self, IntKey a0) -> bool
6430 has_attribute(Atom self, StringKey a0) -> bool
6431 has_attribute(Atom self, ParticleIndexKey a0) -> bool
6432 has_attribute(Atom self, ObjectKey a0) -> bool
6434 return _IMP_atom.Atom_has_attribute(self, *args)
6436 def get_derivative(self, *args):
6437 """get_derivative(Atom self, FloatKey a0) -> double"""
6438 return _IMP_atom.Atom_get_derivative(self, *args)
6441 """get_name(Atom self) -> std::string"""
6442 return _IMP_atom.Atom_get_name(self)
6444 def clear_caches(self):
6445 """clear_caches(Atom self)"""
6446 return _IMP_atom.Atom_clear_caches(self)
6448 def set_name(self, *args):
6449 """set_name(Atom self, std::string a0)"""
6450 return _IMP_atom.Atom_set_name(self, *args)
6453 """set_check_level(Atom self, IMP::base::CheckLevel a0)"""
6454 return _IMP_atom.Atom_set_check_level(self, *args)
6456 def add_to_derivative(self, *args):
6457 """add_to_derivative(Atom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6458 return _IMP_atom.Atom_add_to_derivative(self, *args)
6460 def set_is_optimized(self, *args):
6461 """set_is_optimized(Atom self, FloatKey a0, bool a1)"""
6462 return _IMP_atom.Atom_set_is_optimized(self, *args)
6464 def get_is_optimized(self, *args):
6465 """get_is_optimized(Atom self, FloatKey a0) -> bool"""
6466 return _IMP_atom.Atom_get_is_optimized(self, *args)
6469 """get_check_level(Atom self) -> IMP::base::CheckLevel"""
6470 return _IMP_atom.Atom_get_check_level(self)
6472 def __eq__(self, *args):
6474 __eq__(Atom self, Atom o) -> bool
6475 __eq__(Atom self, Particle d) -> bool
6477 return _IMP_atom.Atom___eq__(self, *args)
6479 def __ne__(self, *args):
6481 __ne__(Atom self, Atom o) -> bool
6482 __ne__(Atom self, Particle d) -> bool
6484 return _IMP_atom.Atom___ne__(self, *args)
6486 def __le__(self, *args):
6488 __le__(Atom self, Atom o) -> bool
6489 __le__(Atom self, Particle d) -> bool
6491 return _IMP_atom.Atom___le__(self, *args)
6493 def __lt__(self, *args):
6495 __lt__(Atom self, Atom o) -> bool
6496 __lt__(Atom self, Particle d) -> bool
6498 return _IMP_atom.Atom___lt__(self, *args)
6500 def __ge__(self, *args):
6502 __ge__(Atom self, Atom o) -> bool
6503 __ge__(Atom self, Particle d) -> bool
6505 return _IMP_atom.Atom___ge__(self, *args)
6507 def __gt__(self, *args):
6509 __gt__(Atom self, Atom o) -> bool
6510 __gt__(Atom self, Particle d) -> bool
6512 return _IMP_atom.Atom___gt__(self, *args)
6515 """__str__(Atom self) -> std::string"""
6516 return _IMP_atom.Atom___str__(self)
6519 """__repr__(Atom self) -> std::string"""
6520 return _IMP_atom.Atom___repr__(self)
6522 __swig_destroy__ = _IMP_atom.delete_Atom
6523 __del__ =
lambda self :
None;
6524 Atom_swigregister = _IMP_atom.Atom_swigregister
6525 Atom_swigregister(Atom)
6526 cvar = _IMP_atom.cvar
6527 AT_UNKNOWN = cvar.AT_UNKNOWN
6537 AT_HA1 = cvar.AT_HA1
6538 AT_HA2 = cvar.AT_HA2
6539 AT_HA3 = cvar.AT_HA3
6542 AT_HB1 = cvar.AT_HB1
6543 AT_HB2 = cvar.AT_HB2
6544 AT_HB3 = cvar.AT_HB3
6545 AT_OXT = cvar.AT_OXT
6546 AT_CH3 = cvar.AT_CH3
6549 AT_CG1 = cvar.AT_CG1
6550 AT_CG2 = cvar.AT_CG2
6552 AT_HG1 = cvar.AT_HG1
6553 AT_HG2 = cvar.AT_HG2
6554 AT_HG3 = cvar.AT_HG3
6555 AT_HG11 = cvar.AT_HG11
6556 AT_HG21 = cvar.AT_HG21
6557 AT_HG31 = cvar.AT_HG31
6558 AT_HG12 = cvar.AT_HG12
6559 AT_HG13 = cvar.AT_HG13
6560 AT_HG22 = cvar.AT_HG22
6561 AT_HG23 = cvar.AT_HG23
6562 AT_HG32 = cvar.AT_HG32
6564 AT_OG1 = cvar.AT_OG1
6567 AT_CD1 = cvar.AT_CD1
6568 AT_CD2 = cvar.AT_CD2
6570 AT_HD1 = cvar.AT_HD1
6571 AT_HD2 = cvar.AT_HD2
6572 AT_HD3 = cvar.AT_HD3
6573 AT_HD11 = cvar.AT_HD11
6574 AT_HD21 = cvar.AT_HD21
6575 AT_HD31 = cvar.AT_HD31
6576 AT_HD12 = cvar.AT_HD12
6577 AT_HD13 = cvar.AT_HD13
6578 AT_HD22 = cvar.AT_HD22
6579 AT_HD23 = cvar.AT_HD23
6580 AT_HD32 = cvar.AT_HD32
6582 AT_OD1 = cvar.AT_OD1
6583 AT_OD2 = cvar.AT_OD2
6584 AT_ND1 = cvar.AT_ND1
6585 AT_ND2 = cvar.AT_ND2
6587 AT_CE1 = cvar.AT_CE1
6588 AT_CE2 = cvar.AT_CE2
6589 AT_CE3 = cvar.AT_CE3
6591 AT_HE1 = cvar.AT_HE1
6592 AT_HE2 = cvar.AT_HE2
6593 AT_HE3 = cvar.AT_HE3
6594 AT_HE21 = cvar.AT_HE21
6595 AT_HE22 = cvar.AT_HE22
6596 AT_OE1 = cvar.AT_OE1
6597 AT_OE2 = cvar.AT_OE2
6599 AT_NE1 = cvar.AT_NE1
6600 AT_NE2 = cvar.AT_NE2
6602 AT_CZ2 = cvar.AT_CZ2
6603 AT_CZ3 = cvar.AT_CZ3
6606 AT_HZ1 = cvar.AT_HZ1
6607 AT_HZ2 = cvar.AT_HZ2
6608 AT_HZ3 = cvar.AT_HZ3
6609 AT_CH2 = cvar.AT_CH2
6610 AT_NH1 = cvar.AT_NH1
6611 AT_NH2 = cvar.AT_NH2
6614 AT_HH11 = cvar.AT_HH11
6615 AT_HH21 = cvar.AT_HH21
6616 AT_HH2 = cvar.AT_HH2
6617 AT_HH12 = cvar.AT_HH12
6618 AT_HH22 = cvar.AT_HH22
6619 AT_HH13 = cvar.AT_HH13
6620 AT_HH23 = cvar.AT_HH23
6621 AT_HH33 = cvar.AT_HH33
6623 AT_OP1 = cvar.AT_OP1
6624 AT_OP2 = cvar.AT_OP2
6625 AT_OP3 = cvar.AT_OP3
6626 AT_O5p = cvar.AT_O5p
6627 AT_C5p = cvar.AT_C5p
6628 AT_H5p = cvar.AT_H5p
6629 AT_H5pp = cvar.AT_H5pp
6630 AT_C4p = cvar.AT_C4p
6631 AT_H4p = cvar.AT_H4p
6632 AT_O4p = cvar.AT_O4p
6633 AT_C1p = cvar.AT_C1p
6634 AT_H1p = cvar.AT_H1p
6635 AT_C3p = cvar.AT_C3p
6636 AT_H3p = cvar.AT_H3p
6637 AT_O3p = cvar.AT_O3p
6638 AT_C2p = cvar.AT_C2p
6639 AT_H2p = cvar.AT_H2p
6640 AT_H2pp = cvar.AT_H2pp
6641 AT_O2p = cvar.AT_O2p
6642 AT_HO2p = cvar.AT_HO2p
6654 AT_H61 = cvar.AT_H61
6655 AT_H62 = cvar.AT_H62
6659 AT_H21 = cvar.AT_H21
6660 AT_H22 = cvar.AT_H22
6665 AT_H41 = cvar.AT_H41
6666 AT_H42 = cvar.AT_H42
6669 AT_H71 = cvar.AT_H71
6670 AT_H72 = cvar.AT_H72
6671 AT_H73 = cvar.AT_H73
6672 AT_O1A = cvar.AT_O1A
6673 AT_O2A = cvar.AT_O2A
6674 AT_O3A = cvar.AT_O3A
6675 AT_O1B = cvar.AT_O1B
6676 AT_O2B = cvar.AT_O2B
6677 AT_O3B = cvar.AT_O3B
6679 def Atom_decorate_particle(*args):
6680 """Atom_decorate_particle(Particle p) -> Atom"""
6681 return _IMP_atom.Atom_decorate_particle(*args)
6683 def Atom_setup_particle(*args):
6685 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Atom other) -> Atom
6686 setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
6687 setup_particle(Model m, IMP::kernel::ParticleIndex pi, AtomType atom_type) -> Atom
6688 Atom_setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
6690 return _IMP_atom.Atom_setup_particle(*args)
6692 def Atom_get_is_setup(*args):
6694 get_is_setup(_ParticleAdaptor p) -> bool
6695 Atom_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
6697 return _IMP_atom.Atom_get_is_setup(*args)
6699 def Atom_get_atom_type_key():
6700 """Atom_get_atom_type_key() -> IntKey"""
6701 return _IMP_atom.Atom_get_atom_type_key()
6703 def Atom_get_element_key():
6704 """Atom_get_element_key() -> IntKey"""
6705 return _IMP_atom.Atom_get_element_key()
6707 def Atom_get_input_index_key():
6708 """Atom_get_input_index_key() -> IntKey"""
6709 return _IMP_atom.Atom_get_input_index_key()
6711 def Atom_get_occupancy_key():
6712 """Atom_get_occupancy_key() -> FloatKey"""
6713 return _IMP_atom.Atom_get_occupancy_key()
6715 def Atom_get_temperature_factor_key():
6716 """Atom_get_temperature_factor_key() -> FloatKey"""
6717 return _IMP_atom.Atom_get_temperature_factor_key()
6722 get_residue(Hierarchy mhd, unsigned int index) -> Hierarchy
6723 get_residue(Atom d, bool nothrow=False) -> Residue
6724 get_residue(Atom d) -> Residue
6726 return _IMP_atom.get_residue(*args)
6729 """get_atom(Residue rd, AtomType at) -> Atom"""
6730 return _IMP_atom.get_atom(*args)
6733 """add_atom_type(std::string name, IMP::atom::Element e) -> AtomType"""
6734 return _IMP_atom.add_atom_type(*args)
6736 def get_element_for_atom_type(*args):
6737 """get_element_for_atom_type(AtomType at) -> IMP::atom::Element"""
6738 return _IMP_atom.get_element_for_atom_type(*args)
6741 """get_atom_type_exists(std::string name) -> bool"""
6742 return _IMP_atom.get_atom_type_exists(*args)
6743 class Residue(Hierarchy):
6744 """Proxy of C++ IMP::atom::Residue class"""
6745 __swig_setmethods__ = {}
6746 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
6747 __setattr__ =
lambda self, name, value: _swig_setattr(self, Residue, name, value)
6748 __swig_getmethods__ = {}
6749 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
6750 __getattr__ =
lambda self, name: _swig_getattr(self, Residue, name)
6751 def __init__(self, *args):
6753 __init__(IMP::atom::Residue self) -> Residue
6754 __init__(IMP::atom::Residue self, Model m, ::IMP::kernel::ParticleIndex id) -> Residue
6755 __init__(IMP::atom::Residue self, _ParticleAdaptor d) -> Residue
6757 this = _IMP_atom.new_Residue(*args)
6758 try: self.this.append(this)
6759 except: self.this = this
6760 def decorate_particle(*args):
6761 """decorate_particle(Particle p) -> Residue"""
6762 return _IMP_atom.Residue_decorate_particle(*args)
6764 if _newclass:decorate_particle = staticmethod(decorate_particle)
6765 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
6766 def show(self, *args):
6768 show(Residue self, _ostream out=std::cout)
6771 return _IMP_atom.Residue_show(self, *args)
6773 def setup_particle(*args):
6775 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
6776 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
6777 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t, int index) -> Residue
6778 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
6779 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t) -> Residue
6780 setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
6781 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Residue other) -> Residue
6782 setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
6784 return _IMP_atom.Residue_setup_particle(*args)
6786 if _newclass:setup_particle = staticmethod(setup_particle)
6787 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
6788 def get_is_setup(*args):
6790 get_is_setup(_ParticleAdaptor p) -> bool
6791 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
6793 return _IMP_atom.Residue_get_is_setup(*args)
6795 if _newclass:get_is_setup = staticmethod(get_is_setup)
6796 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
6797 def get_residue_type(self):
6798 """get_residue_type(Residue self) -> ResidueType"""
6799 return _IMP_atom.Residue_get_residue_type(self)
6801 def set_residue_type(self, *args):
6802 """set_residue_type(Residue self, ResidueType t)"""
6803 return _IMP_atom.Residue_set_residue_type(self, *args)
6805 def get_is_protein(self):
6806 """get_is_protein(Residue self) -> bool"""
6807 return _IMP_atom.Residue_get_is_protein(self)
6809 def get_is_dna(self):
6810 """get_is_dna(Residue self) -> bool"""
6811 return _IMP_atom.Residue_get_is_dna(self)
6813 def get_is_rna(self):
6814 """get_is_rna(Residue self) -> bool"""
6815 return _IMP_atom.Residue_get_is_rna(self)
6818 """get_index(Residue self) -> IMP::Int"""
6819 return _IMP_atom.Residue_get_index(self)
6821 def set_index(self, *args):
6822 """set_index(Residue self, IMP::Int t)"""
6823 return _IMP_atom.Residue_set_index(self, *args)
6825 def get_insertion_code(self):
6826 """get_insertion_code(Residue self) -> char"""
6827 return _IMP_atom.Residue_get_insertion_code(self)
6829 def set_insertion_code(self, *args):
6830 """set_insertion_code(Residue self, char insertion_code)"""
6831 return _IMP_atom.Residue_set_insertion_code(self, *args)
6833 def get_index_key():
6834 """get_index_key() -> IntKey"""
6835 return _IMP_atom.Residue_get_index_key()
6837 if _newclass:get_index_key = staticmethod(get_index_key)
6838 __swig_getmethods__[
"get_index_key"] =
lambda x: get_index_key
6839 def get_residue_type_key():
6840 """get_residue_type_key() -> IntKey"""
6841 return _IMP_atom.Residue_get_residue_type_key()
6843 if _newclass:get_residue_type_key = staticmethod(get_residue_type_key)
6844 __swig_getmethods__[
"get_residue_type_key"] =
lambda x: get_residue_type_key
6845 def get_insertion_code_key():
6846 """get_insertion_code_key() -> IntKey"""
6847 return _IMP_atom.Residue_get_insertion_code_key()
6849 if _newclass:get_insertion_code_key = staticmethod(get_insertion_code_key)
6850 __swig_getmethods__[
"get_insertion_code_key"] =
lambda x: get_insertion_code_key
6851 def add_attribute(self, *args):
6853 add_attribute(Residue self, FloatKey k, IMP::Float v, bool opt)
6854 add_attribute(Residue self, FloatKey a0, IMP::Float a1)
6855 add_attribute(Residue self, IntKey a0, IMP::Int a1)
6856 add_attribute(Residue self, StringKey a0, IMP::String a1)
6857 add_attribute(Residue self, ParticleIndexKey a0, Particle a1)
6858 add_attribute(Residue self, ObjectKey a0, Object a1)
6860 return _IMP_atom.Residue_add_attribute(self, *args)
6862 def get_value(self, *args):
6864 get_value(Residue self, FloatKey a0) -> IMP::Float
6865 get_value(Residue self, IntKey a0) -> IMP::Int
6866 get_value(Residue self, StringKey a0) -> IMP::String
6867 get_value(Residue self, ParticleIndexKey a0) -> Particle
6868 get_value(Residue self, ObjectKey a0) -> Object
6870 return _IMP_atom.Residue_get_value(self, *args)
6872 def set_value(self, *args):
6874 set_value(Residue self, FloatKey a0, IMP::Float a1)
6875 set_value(Residue self, IntKey a0, IMP::Int a1)
6876 set_value(Residue self, StringKey a0, IMP::String a1)
6877 set_value(Residue self, ParticleIndexKey a0, Particle a1)
6878 set_value(Residue self, ObjectKey a0, Object a1)
6880 return _IMP_atom.Residue_set_value(self, *args)
6882 def remove_attribute(self, *args):
6884 remove_attribute(Residue self, FloatKey a0)
6885 remove_attribute(Residue self, IntKey a0)
6886 remove_attribute(Residue self, StringKey a0)
6887 remove_attribute(Residue self, ParticleIndexKey a0)
6888 remove_attribute(Residue self, ObjectKey a0)
6890 return _IMP_atom.Residue_remove_attribute(self, *args)
6892 def has_attribute(self, *args):
6894 has_attribute(Residue self, FloatKey a0) -> bool
6895 has_attribute(Residue self, IntKey a0) -> bool
6896 has_attribute(Residue self, StringKey a0) -> bool
6897 has_attribute(Residue self, ParticleIndexKey a0) -> bool
6898 has_attribute(Residue self, ObjectKey a0) -> bool
6900 return _IMP_atom.Residue_has_attribute(self, *args)
6902 def get_derivative(self, *args):
6903 """get_derivative(Residue self, FloatKey a0) -> double"""
6904 return _IMP_atom.Residue_get_derivative(self, *args)
6907 """get_name(Residue self) -> std::string"""
6908 return _IMP_atom.Residue_get_name(self)
6910 def clear_caches(self):
6911 """clear_caches(Residue self)"""
6912 return _IMP_atom.Residue_clear_caches(self)
6914 def set_name(self, *args):
6915 """set_name(Residue self, std::string a0)"""
6916 return _IMP_atom.Residue_set_name(self, *args)
6919 """set_check_level(Residue self, IMP::base::CheckLevel a0)"""
6920 return _IMP_atom.Residue_set_check_level(self, *args)
6922 def add_to_derivative(self, *args):
6923 """add_to_derivative(Residue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6924 return _IMP_atom.Residue_add_to_derivative(self, *args)
6926 def set_is_optimized(self, *args):
6927 """set_is_optimized(Residue self, FloatKey a0, bool a1)"""
6928 return _IMP_atom.Residue_set_is_optimized(self, *args)
6930 def get_is_optimized(self, *args):
6931 """get_is_optimized(Residue self, FloatKey a0) -> bool"""
6932 return _IMP_atom.Residue_get_is_optimized(self, *args)
6935 """get_check_level(Residue self) -> IMP::base::CheckLevel"""
6936 return _IMP_atom.Residue_get_check_level(self)
6938 def __eq__(self, *args):
6940 __eq__(Residue self, Residue o) -> bool
6941 __eq__(Residue self, Particle d) -> bool
6943 return _IMP_atom.Residue___eq__(self, *args)
6945 def __ne__(self, *args):
6947 __ne__(Residue self, Residue o) -> bool
6948 __ne__(Residue self, Particle d) -> bool
6950 return _IMP_atom.Residue___ne__(self, *args)
6952 def __le__(self, *args):
6954 __le__(Residue self, Residue o) -> bool
6955 __le__(Residue self, Particle d) -> bool
6957 return _IMP_atom.Residue___le__(self, *args)
6959 def __lt__(self, *args):
6961 __lt__(Residue self, Residue o) -> bool
6962 __lt__(Residue self, Particle d) -> bool
6964 return _IMP_atom.Residue___lt__(self, *args)
6966 def __ge__(self, *args):
6968 __ge__(Residue self, Residue o) -> bool
6969 __ge__(Residue self, Particle d) -> bool
6971 return _IMP_atom.Residue___ge__(self, *args)
6973 def __gt__(self, *args):
6975 __gt__(Residue self, Residue o) -> bool
6976 __gt__(Residue self, Particle d) -> bool
6978 return _IMP_atom.Residue___gt__(self, *args)
6981 """__str__(Residue self) -> std::string"""
6982 return _IMP_atom.Residue___str__(self)
6985 """__repr__(Residue self) -> std::string"""
6986 return _IMP_atom.Residue___repr__(self)
6988 __swig_destroy__ = _IMP_atom.delete_Residue
6989 __del__ =
lambda self :
None;
6990 Residue_swigregister = _IMP_atom.Residue_swigregister
6991 Residue_swigregister(Residue)
7028 def Residue_decorate_particle(*args):
7029 """Residue_decorate_particle(Particle p) -> Residue"""
7030 return _IMP_atom.Residue_decorate_particle(*args)
7032 def Residue_setup_particle(*args):
7034 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
7035 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
7036 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t, int index) -> Residue
7037 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
7038 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t) -> Residue
7039 setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
7040 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Residue other) -> Residue
7041 Residue_setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
7043 return _IMP_atom.Residue_setup_particle(*args)
7045 def Residue_get_is_setup(*args):
7047 get_is_setup(_ParticleAdaptor p) -> bool
7048 Residue_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7050 return _IMP_atom.Residue_get_is_setup(*args)
7052 def Residue_get_index_key():
7053 """Residue_get_index_key() -> IntKey"""
7054 return _IMP_atom.Residue_get_index_key()
7056 def Residue_get_residue_type_key():
7057 """Residue_get_residue_type_key() -> IntKey"""
7058 return _IMP_atom.Residue_get_residue_type_key()
7060 def Residue_get_insertion_code_key():
7061 """Residue_get_insertion_code_key() -> IntKey"""
7062 return _IMP_atom.Residue_get_insertion_code_key()
7066 """get_next_residue(Residue rd) -> Hierarchy"""
7067 return _IMP_atom.get_next_residue(*args)
7070 """get_previous_residue(Residue rd) -> Hierarchy"""
7071 return _IMP_atom.get_previous_residue(*args)
7074 """get_one_letter_code(ResidueType c) -> char"""
7075 return _IMP_atom.get_one_letter_code(*args)
7076 BALLS = _IMP_atom.BALLS
7077 GAUSSIANS = _IMP_atom.GAUSSIANS
7078 class Representation(Hierarchy):
7079 """Proxy of C++ IMP::atom::Representation class"""
7080 __swig_setmethods__ = {}
7081 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
7082 __setattr__ =
lambda self, name, value: _swig_setattr(self, Representation, name, value)
7083 __swig_getmethods__ = {}
7084 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
7085 __getattr__ =
lambda self, name: _swig_getattr(self, Representation, name)
7086 def setup_particle(*args):
7088 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Representation
7089 setup_particle(_ParticleAdaptor decorator) -> Representation
7090 setup_particle(Model m, IMP::kernel::ParticleIndex pi, double resolution) -> Representation
7091 setup_particle(_ParticleAdaptor decorator, double resolution) -> Representation
7093 return _IMP_atom.Representation_setup_particle(*args)
7095 if _newclass:setup_particle = staticmethod(setup_particle)
7096 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
7097 def __init__(self, *args):
7099 __init__(IMP::atom::Representation self) -> Representation
7100 __init__(IMP::atom::Representation self, Model m, ::IMP::kernel::ParticleIndex id) -> Representation
7101 __init__(IMP::atom::Representation self, _ParticleAdaptor d) -> Representation
7103 this = _IMP_atom.new_Representation(*args)
7104 try: self.this.append(this)
7105 except: self.this = this
7106 def decorate_particle(*args):
7107 """decorate_particle(Particle p) -> Representation"""
7108 return _IMP_atom.Representation_decorate_particle(*args)
7110 if _newclass:decorate_particle = staticmethod(decorate_particle)
7111 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
7112 def show(self, *args):
7114 show(Representation self, _ostream out=std::cout)
7115 show(Representation self)
7117 return _IMP_atom.Representation_show(self, *args)
7119 def get_is_setup(*args):
7121 get_is_setup(_ParticleAdaptor p) -> bool
7122 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7124 return _IMP_atom.Representation_get_is_setup(*args)
7126 if _newclass:get_is_setup = staticmethod(get_is_setup)
7127 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
7128 def get_representation(self, *args):
7130 get_representation(Representation self, double resolution, IMP::atom::RepresentationType type=BALLS) -> Hierarchy
7131 get_representation(Representation self, double resolution) -> Hierarchy
7133 return _IMP_atom.Representation_get_representation(self, *args)
7135 def get_representations(self, *args):
7137 get_representations(Representation self, IMP::atom::RepresentationType type=BALLS) -> IMP::atom::Hierarchies
7138 get_representations(Representation self) -> IMP::atom::Hierarchies
7140 return _IMP_atom.Representation_get_representations(self, *args)
7142 def add_representation(self, *args):
7144 add_representation(Representation self, _ParticleIndexAdaptor rep, IMP::atom::RepresentationType type=BALLS, double resolution=-1)
7145 add_representation(Representation self, _ParticleIndexAdaptor rep, IMP::atom::RepresentationType type=BALLS)
7146 add_representation(Representation self, _ParticleIndexAdaptor rep)
7148 return _IMP_atom.Representation_add_representation(self, *args)
7150 def get_resolutions(self, *args):
7152 get_resolutions(Representation self, IMP::atom::RepresentationType type=BALLS) -> IMP::Floats
7153 get_resolutions(Representation self) -> IMP::Floats
7155 return _IMP_atom.Representation_get_resolutions(self, *args)
7157 def add_attribute(self, *args):
7159 add_attribute(Representation self, FloatKey k, IMP::Float v, bool opt)
7160 add_attribute(Representation self, FloatKey a0, IMP::Float a1)
7161 add_attribute(Representation self, IntKey a0, IMP::Int a1)
7162 add_attribute(Representation self, StringKey a0, IMP::String a1)
7163 add_attribute(Representation self, ParticleIndexKey a0, Particle a1)
7164 add_attribute(Representation self, ObjectKey a0, Object a1)
7166 return _IMP_atom.Representation_add_attribute(self, *args)
7168 def get_value(self, *args):
7170 get_value(Representation self, FloatKey a0) -> IMP::Float
7171 get_value(Representation self, IntKey a0) -> IMP::Int
7172 get_value(Representation self, StringKey a0) -> IMP::String
7173 get_value(Representation self, ParticleIndexKey a0) -> Particle
7174 get_value(Representation self, ObjectKey a0) -> Object
7176 return _IMP_atom.Representation_get_value(self, *args)
7178 def set_value(self, *args):
7180 set_value(Representation self, FloatKey a0, IMP::Float a1)
7181 set_value(Representation self, IntKey a0, IMP::Int a1)
7182 set_value(Representation self, StringKey a0, IMP::String a1)
7183 set_value(Representation self, ParticleIndexKey a0, Particle a1)
7184 set_value(Representation self, ObjectKey a0, Object a1)
7186 return _IMP_atom.Representation_set_value(self, *args)
7188 def remove_attribute(self, *args):
7190 remove_attribute(Representation self, FloatKey a0)
7191 remove_attribute(Representation self, IntKey a0)
7192 remove_attribute(Representation self, StringKey a0)
7193 remove_attribute(Representation self, ParticleIndexKey a0)
7194 remove_attribute(Representation self, ObjectKey a0)
7196 return _IMP_atom.Representation_remove_attribute(self, *args)
7198 def has_attribute(self, *args):
7200 has_attribute(Representation self, FloatKey a0) -> bool
7201 has_attribute(Representation self, IntKey a0) -> bool
7202 has_attribute(Representation self, StringKey a0) -> bool
7203 has_attribute(Representation self, ParticleIndexKey a0) -> bool
7204 has_attribute(Representation self, ObjectKey a0) -> bool
7206 return _IMP_atom.Representation_has_attribute(self, *args)
7208 def get_derivative(self, *args):
7209 """get_derivative(Representation self, FloatKey a0) -> double"""
7210 return _IMP_atom.Representation_get_derivative(self, *args)
7213 """get_name(Representation self) -> std::string"""
7214 return _IMP_atom.Representation_get_name(self)
7216 def clear_caches(self):
7217 """clear_caches(Representation self)"""
7218 return _IMP_atom.Representation_clear_caches(self)
7220 def set_name(self, *args):
7221 """set_name(Representation self, std::string a0)"""
7222 return _IMP_atom.Representation_set_name(self, *args)
7225 """set_check_level(Representation self, IMP::base::CheckLevel a0)"""
7226 return _IMP_atom.Representation_set_check_level(self, *args)
7228 def add_to_derivative(self, *args):
7229 """add_to_derivative(Representation self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7230 return _IMP_atom.Representation_add_to_derivative(self, *args)
7232 def set_is_optimized(self, *args):
7233 """set_is_optimized(Representation self, FloatKey a0, bool a1)"""
7234 return _IMP_atom.Representation_set_is_optimized(self, *args)
7236 def get_is_optimized(self, *args):
7237 """get_is_optimized(Representation self, FloatKey a0) -> bool"""
7238 return _IMP_atom.Representation_get_is_optimized(self, *args)
7241 """get_check_level(Representation self) -> IMP::base::CheckLevel"""
7242 return _IMP_atom.Representation_get_check_level(self)
7244 def __eq__(self, *args):
7246 __eq__(Representation self, Representation o) -> bool
7247 __eq__(Representation self, Particle d) -> bool
7249 return _IMP_atom.Representation___eq__(self, *args)
7251 def __ne__(self, *args):
7253 __ne__(Representation self, Representation o) -> bool
7254 __ne__(Representation self, Particle d) -> bool
7256 return _IMP_atom.Representation___ne__(self, *args)
7258 def __le__(self, *args):
7260 __le__(Representation self, Representation o) -> bool
7261 __le__(Representation self, Particle d) -> bool
7263 return _IMP_atom.Representation___le__(self, *args)
7265 def __lt__(self, *args):
7267 __lt__(Representation self, Representation o) -> bool
7268 __lt__(Representation self, Particle d) -> bool
7270 return _IMP_atom.Representation___lt__(self, *args)
7272 def __ge__(self, *args):
7274 __ge__(Representation self, Representation o) -> bool
7275 __ge__(Representation self, Particle d) -> bool
7277 return _IMP_atom.Representation___ge__(self, *args)
7279 def __gt__(self, *args):
7281 __gt__(Representation self, Representation o) -> bool
7282 __gt__(Representation self, Particle d) -> bool
7284 return _IMP_atom.Representation___gt__(self, *args)
7287 """__str__(Representation self) -> std::string"""
7288 return _IMP_atom.Representation___str__(self)
7291 """__repr__(Representation self) -> std::string"""
7292 return _IMP_atom.Representation___repr__(self)
7294 __swig_destroy__ = _IMP_atom.delete_Representation
7295 __del__ =
lambda self :
None;
7296 Representation_swigregister = _IMP_atom.Representation_swigregister
7297 Representation_swigregister(Representation)
7298 ALL_RESOLUTIONS = cvar.ALL_RESOLUTIONS
7300 def Representation_setup_particle(*args):
7302 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Representation
7303 setup_particle(_ParticleAdaptor decorator) -> Representation
7304 setup_particle(Model m, IMP::kernel::ParticleIndex pi, double resolution) -> Representation
7305 Representation_setup_particle(_ParticleAdaptor decorator, double resolution) -> Representation
7307 return _IMP_atom.Representation_setup_particle(*args)
7309 def Representation_decorate_particle(*args):
7310 """Representation_decorate_particle(Particle p) -> Representation"""
7311 return _IMP_atom.Representation_decorate_particle(*args)
7313 def Representation_get_is_setup(*args):
7315 get_is_setup(_ParticleAdaptor p) -> bool
7316 Representation_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7318 return _IMP_atom.Representation_get_is_setup(*args)
7323 get_resolution(Model m, IMP::kernel::ParticleIndex pi) -> double
7324 get_resolution(Hierarchy h) -> double
7326 return _IMP_atom.get_resolution(*args)
7327 class State(Hierarchy):
7328 """Proxy of C++ IMP::atom::State class"""
7329 __swig_setmethods__ = {}
7330 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
7331 __setattr__ =
lambda self, name, value: _swig_setattr(self, State, name, value)
7332 __swig_getmethods__ = {}
7333 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
7334 __getattr__ =
lambda self, name: _swig_getattr(self, State, name)
7335 def setup_particle(*args):
7337 setup_particle(Model m, IMP::kernel::ParticleIndex pi, unsigned int index) -> State
7338 setup_particle(_ParticleAdaptor decorator, unsigned int index) -> State
7340 return _IMP_atom.State_setup_particle(*args)
7342 if _newclass:setup_particle = staticmethod(setup_particle)
7343 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
7344 def __init__(self, *args):
7346 __init__(IMP::atom::State self) -> State
7347 __init__(IMP::atom::State self, Model m, ::IMP::kernel::ParticleIndex id) -> State
7348 __init__(IMP::atom::State self, _ParticleAdaptor d) -> State
7350 this = _IMP_atom.new_State(*args)
7351 try: self.this.append(this)
7352 except: self.this = this
7353 def decorate_particle(*args):
7354 """decorate_particle(Particle p) -> State"""
7355 return _IMP_atom.State_decorate_particle(*args)
7357 if _newclass:decorate_particle = staticmethod(decorate_particle)
7358 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
7359 def show(self, *args):
7361 show(State self, _ostream out=std::cout)
7364 return _IMP_atom.State_show(self, *args)
7366 def get_is_setup(*args):
7368 get_is_setup(_ParticleAdaptor p) -> bool
7369 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7371 return _IMP_atom.State_get_is_setup(*args)
7373 if _newclass:get_is_setup = staticmethod(get_is_setup)
7374 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
7376 """get_state_index(State self) -> unsigned int"""
7377 return _IMP_atom.State_get_state_index(self)
7379 def add_attribute(self, *args):
7381 add_attribute(State self, FloatKey k, IMP::Float v, bool opt)
7382 add_attribute(State self, FloatKey a0, IMP::Float a1)
7383 add_attribute(State self, IntKey a0, IMP::Int a1)
7384 add_attribute(State self, StringKey a0, IMP::String a1)
7385 add_attribute(State self, ParticleIndexKey a0, Particle a1)
7386 add_attribute(State self, ObjectKey a0, Object a1)
7388 return _IMP_atom.State_add_attribute(self, *args)
7390 def get_value(self, *args):
7392 get_value(State self, FloatKey a0) -> IMP::Float
7393 get_value(State self, IntKey a0) -> IMP::Int
7394 get_value(State self, StringKey a0) -> IMP::String
7395 get_value(State self, ParticleIndexKey a0) -> Particle
7396 get_value(State self, ObjectKey a0) -> Object
7398 return _IMP_atom.State_get_value(self, *args)
7400 def set_value(self, *args):
7402 set_value(State self, FloatKey a0, IMP::Float a1)
7403 set_value(State self, IntKey a0, IMP::Int a1)
7404 set_value(State self, StringKey a0, IMP::String a1)
7405 set_value(State self, ParticleIndexKey a0, Particle a1)
7406 set_value(State self, ObjectKey a0, Object a1)
7408 return _IMP_atom.State_set_value(self, *args)
7410 def remove_attribute(self, *args):
7412 remove_attribute(State self, FloatKey a0)
7413 remove_attribute(State self, IntKey a0)
7414 remove_attribute(State self, StringKey a0)
7415 remove_attribute(State self, ParticleIndexKey a0)
7416 remove_attribute(State self, ObjectKey a0)
7418 return _IMP_atom.State_remove_attribute(self, *args)
7420 def has_attribute(self, *args):
7422 has_attribute(State self, FloatKey a0) -> bool
7423 has_attribute(State self, IntKey a0) -> bool
7424 has_attribute(State self, StringKey a0) -> bool
7425 has_attribute(State self, ParticleIndexKey a0) -> bool
7426 has_attribute(State self, ObjectKey a0) -> bool
7428 return _IMP_atom.State_has_attribute(self, *args)
7430 def get_derivative(self, *args):
7431 """get_derivative(State self, FloatKey a0) -> double"""
7432 return _IMP_atom.State_get_derivative(self, *args)
7435 """get_name(State self) -> std::string"""
7436 return _IMP_atom.State_get_name(self)
7438 def clear_caches(self):
7439 """clear_caches(State self)"""
7440 return _IMP_atom.State_clear_caches(self)
7442 def set_name(self, *args):
7443 """set_name(State self, std::string a0)"""
7444 return _IMP_atom.State_set_name(self, *args)
7447 """set_check_level(State self, IMP::base::CheckLevel a0)"""
7448 return _IMP_atom.State_set_check_level(self, *args)
7450 def add_to_derivative(self, *args):
7451 """add_to_derivative(State self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7452 return _IMP_atom.State_add_to_derivative(self, *args)
7454 def set_is_optimized(self, *args):
7455 """set_is_optimized(State self, FloatKey a0, bool a1)"""
7456 return _IMP_atom.State_set_is_optimized(self, *args)
7458 def get_is_optimized(self, *args):
7459 """get_is_optimized(State self, FloatKey a0) -> bool"""
7460 return _IMP_atom.State_get_is_optimized(self, *args)
7463 """get_check_level(State self) -> IMP::base::CheckLevel"""
7464 return _IMP_atom.State_get_check_level(self)
7466 def __eq__(self, *args):
7468 __eq__(State self, State o) -> bool
7469 __eq__(State self, Particle d) -> bool
7471 return _IMP_atom.State___eq__(self, *args)
7473 def __ne__(self, *args):
7475 __ne__(State self, State o) -> bool
7476 __ne__(State self, Particle d) -> bool
7478 return _IMP_atom.State___ne__(self, *args)
7480 def __le__(self, *args):
7482 __le__(State self, State o) -> bool
7483 __le__(State self, Particle d) -> bool
7485 return _IMP_atom.State___le__(self, *args)
7487 def __lt__(self, *args):
7489 __lt__(State self, State o) -> bool
7490 __lt__(State self, Particle d) -> bool
7492 return _IMP_atom.State___lt__(self, *args)
7494 def __ge__(self, *args):
7496 __ge__(State self, State o) -> bool
7497 __ge__(State self, Particle d) -> bool
7499 return _IMP_atom.State___ge__(self, *args)
7501 def __gt__(self, *args):
7503 __gt__(State self, State o) -> bool
7504 __gt__(State self, Particle d) -> bool
7506 return _IMP_atom.State___gt__(self, *args)
7509 """__str__(State self) -> std::string"""
7510 return _IMP_atom.State___str__(self)
7513 """__repr__(State self) -> std::string"""
7514 return _IMP_atom.State___repr__(self)
7516 __swig_destroy__ = _IMP_atom.delete_State
7517 __del__ =
lambda self :
None;
7518 State_swigregister = _IMP_atom.State_swigregister
7519 State_swigregister(State)
7521 def State_setup_particle(*args):
7523 setup_particle(Model m, IMP::kernel::ParticleIndex pi, unsigned int index) -> State
7524 State_setup_particle(_ParticleAdaptor decorator, unsigned int index) -> State
7526 return _IMP_atom.State_setup_particle(*args)
7528 def State_decorate_particle(*args):
7529 """State_decorate_particle(Particle p) -> State"""
7530 return _IMP_atom.State_decorate_particle(*args)
7532 def State_get_is_setup(*args):
7534 get_is_setup(_ParticleAdaptor p) -> bool
7535 State_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7537 return _IMP_atom.State_get_is_setup(*args)
7541 """get_state_index(Hierarchy h) -> int"""
7542 return _IMP_atom.get_state_index(*args)
7545 """get_phi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
7546 return _IMP_atom.get_phi_dihedral_atoms(*args)
7549 """get_psi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
7550 return _IMP_atom.get_psi_dihedral_atoms(*args)
7551 class Molecule(Hierarchy):
7552 """Proxy of C++ IMP::atom::Molecule class"""
7553 __swig_setmethods__ = {}
7554 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
7555 __setattr__ =
lambda self, name, value: _swig_setattr(self, Molecule, name, value)
7556 __swig_getmethods__ = {}
7557 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
7558 __getattr__ =
lambda self, name: _swig_getattr(self, Molecule, name)
7559 def __init__(self, *args):
7561 __init__(IMP::atom::Molecule self) -> Molecule
7562 __init__(IMP::atom::Molecule self, Model m, ::IMP::kernel::ParticleIndex id) -> Molecule
7563 __init__(IMP::atom::Molecule self, _ParticleAdaptor d) -> Molecule
7565 this = _IMP_atom.new_Molecule(*args)
7566 try: self.this.append(this)
7567 except: self.this = this
7568 def decorate_particle(*args):
7569 """decorate_particle(Particle p) -> Molecule"""
7570 return _IMP_atom.Molecule_decorate_particle(*args)
7572 if _newclass:decorate_particle = staticmethod(decorate_particle)
7573 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
7574 def show(self, *args):
7576 show(Molecule self, _ostream out=std::cout)
7579 return _IMP_atom.Molecule_show(self, *args)
7581 def setup_particle(*args):
7583 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Molecule
7584 setup_particle(_ParticleAdaptor decorator) -> Molecule
7585 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Molecule other) -> Molecule
7586 setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
7588 return _IMP_atom.Molecule_setup_particle(*args)
7590 if _newclass:setup_particle = staticmethod(setup_particle)
7591 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
7592 def get_is_setup(*args):
7594 get_is_setup(_ParticleAdaptor p) -> bool
7595 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7597 return _IMP_atom.Molecule_get_is_setup(*args)
7599 if _newclass:get_is_setup = staticmethod(get_is_setup)
7600 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
7601 def add_attribute(self, *args):
7603 add_attribute(Molecule self, FloatKey k, IMP::Float v, bool opt)
7604 add_attribute(Molecule self, FloatKey a0, IMP::Float a1)
7605 add_attribute(Molecule self, IntKey a0, IMP::Int a1)
7606 add_attribute(Molecule self, StringKey a0, IMP::String a1)
7607 add_attribute(Molecule self, ParticleIndexKey a0, Particle a1)
7608 add_attribute(Molecule self, ObjectKey a0, Object a1)
7610 return _IMP_atom.Molecule_add_attribute(self, *args)
7612 def get_value(self, *args):
7614 get_value(Molecule self, FloatKey a0) -> IMP::Float
7615 get_value(Molecule self, IntKey a0) -> IMP::Int
7616 get_value(Molecule self, StringKey a0) -> IMP::String
7617 get_value(Molecule self, ParticleIndexKey a0) -> Particle
7618 get_value(Molecule self, ObjectKey a0) -> Object
7620 return _IMP_atom.Molecule_get_value(self, *args)
7622 def set_value(self, *args):
7624 set_value(Molecule self, FloatKey a0, IMP::Float a1)
7625 set_value(Molecule self, IntKey a0, IMP::Int a1)
7626 set_value(Molecule self, StringKey a0, IMP::String a1)
7627 set_value(Molecule self, ParticleIndexKey a0, Particle a1)
7628 set_value(Molecule self, ObjectKey a0, Object a1)
7630 return _IMP_atom.Molecule_set_value(self, *args)
7632 def remove_attribute(self, *args):
7634 remove_attribute(Molecule self, FloatKey a0)
7635 remove_attribute(Molecule self, IntKey a0)
7636 remove_attribute(Molecule self, StringKey a0)
7637 remove_attribute(Molecule self, ParticleIndexKey a0)
7638 remove_attribute(Molecule self, ObjectKey a0)
7640 return _IMP_atom.Molecule_remove_attribute(self, *args)
7642 def has_attribute(self, *args):
7644 has_attribute(Molecule self, FloatKey a0) -> bool
7645 has_attribute(Molecule self, IntKey a0) -> bool
7646 has_attribute(Molecule self, StringKey a0) -> bool
7647 has_attribute(Molecule self, ParticleIndexKey a0) -> bool
7648 has_attribute(Molecule self, ObjectKey a0) -> bool
7650 return _IMP_atom.Molecule_has_attribute(self, *args)
7652 def get_derivative(self, *args):
7653 """get_derivative(Molecule self, FloatKey a0) -> double"""
7654 return _IMP_atom.Molecule_get_derivative(self, *args)
7657 """get_name(Molecule self) -> std::string"""
7658 return _IMP_atom.Molecule_get_name(self)
7660 def clear_caches(self):
7661 """clear_caches(Molecule self)"""
7662 return _IMP_atom.Molecule_clear_caches(self)
7664 def set_name(self, *args):
7665 """set_name(Molecule self, std::string a0)"""
7666 return _IMP_atom.Molecule_set_name(self, *args)
7669 """set_check_level(Molecule self, IMP::base::CheckLevel a0)"""
7670 return _IMP_atom.Molecule_set_check_level(self, *args)
7672 def add_to_derivative(self, *args):
7673 """add_to_derivative(Molecule self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7674 return _IMP_atom.Molecule_add_to_derivative(self, *args)
7676 def set_is_optimized(self, *args):
7677 """set_is_optimized(Molecule self, FloatKey a0, bool a1)"""
7678 return _IMP_atom.Molecule_set_is_optimized(self, *args)
7680 def get_is_optimized(self, *args):
7681 """get_is_optimized(Molecule self, FloatKey a0) -> bool"""
7682 return _IMP_atom.Molecule_get_is_optimized(self, *args)
7685 """get_check_level(Molecule self) -> IMP::base::CheckLevel"""
7686 return _IMP_atom.Molecule_get_check_level(self)
7688 def __eq__(self, *args):
7690 __eq__(Molecule self, Molecule o) -> bool
7691 __eq__(Molecule self, Particle d) -> bool
7693 return _IMP_atom.Molecule___eq__(self, *args)
7695 def __ne__(self, *args):
7697 __ne__(Molecule self, Molecule o) -> bool
7698 __ne__(Molecule self, Particle d) -> bool
7700 return _IMP_atom.Molecule___ne__(self, *args)
7702 def __le__(self, *args):
7704 __le__(Molecule self, Molecule o) -> bool
7705 __le__(Molecule self, Particle d) -> bool
7707 return _IMP_atom.Molecule___le__(self, *args)
7709 def __lt__(self, *args):
7711 __lt__(Molecule self, Molecule o) -> bool
7712 __lt__(Molecule self, Particle d) -> bool
7714 return _IMP_atom.Molecule___lt__(self, *args)
7716 def __ge__(self, *args):
7718 __ge__(Molecule self, Molecule o) -> bool
7719 __ge__(Molecule self, Particle d) -> bool
7721 return _IMP_atom.Molecule___ge__(self, *args)
7723 def __gt__(self, *args):
7725 __gt__(Molecule self, Molecule o) -> bool
7726 __gt__(Molecule self, Particle d) -> bool
7728 return _IMP_atom.Molecule___gt__(self, *args)
7731 """__str__(Molecule self) -> std::string"""
7732 return _IMP_atom.Molecule___str__(self)
7735 """__repr__(Molecule self) -> std::string"""
7736 return _IMP_atom.Molecule___repr__(self)
7738 __swig_destroy__ = _IMP_atom.delete_Molecule
7739 __del__ =
lambda self :
None;
7740 Molecule_swigregister = _IMP_atom.Molecule_swigregister
7741 Molecule_swigregister(Molecule)
7743 def Molecule_decorate_particle(*args):
7744 """Molecule_decorate_particle(Particle p) -> Molecule"""
7745 return _IMP_atom.Molecule_decorate_particle(*args)
7747 def Molecule_setup_particle(*args):
7749 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Molecule
7750 setup_particle(_ParticleAdaptor decorator) -> Molecule
7751 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Molecule other) -> Molecule
7752 Molecule_setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
7754 return _IMP_atom.Molecule_setup_particle(*args)
7756 def Molecule_get_is_setup(*args):
7758 get_is_setup(_ParticleAdaptor p) -> bool
7759 Molecule_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7761 return _IMP_atom.Molecule_get_is_setup(*args)
7765 """get_molecule_name(Hierarchy h) -> std::string"""
7766 return _IMP_atom.get_molecule_name(*args)
7767 class Copy(Molecule):
7768 """Proxy of C++ IMP::atom::Copy class"""
7769 __swig_setmethods__ = {}
7770 for _s
in [Molecule]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
7771 __setattr__ =
lambda self, name, value: _swig_setattr(self, Copy, name, value)
7772 __swig_getmethods__ = {}
7773 for _s
in [Molecule]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
7774 __getattr__ =
lambda self, name: _swig_getattr(self, Copy, name)
7775 def get_copy_index_key():
7776 """get_copy_index_key() -> IntKey"""
7777 return _IMP_atom.Copy_get_copy_index_key()
7779 if _newclass:get_copy_index_key = staticmethod(get_copy_index_key)
7780 __swig_getmethods__[
"get_copy_index_key"] =
lambda x: get_copy_index_key
7781 def __init__(self, *args):
7783 __init__(IMP::atom::Copy self) -> Copy
7784 __init__(IMP::atom::Copy self, Model m, ::IMP::kernel::ParticleIndex id) -> Copy
7785 __init__(IMP::atom::Copy self, _ParticleAdaptor d) -> Copy
7787 this = _IMP_atom.new_Copy(*args)
7788 try: self.this.append(this)
7789 except: self.this = this
7790 def decorate_particle(*args):
7791 """decorate_particle(Particle p) -> Copy"""
7792 return _IMP_atom.Copy_decorate_particle(*args)
7794 if _newclass:decorate_particle = staticmethod(decorate_particle)
7795 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
7796 def show(self, *args):
7798 show(Copy self, _ostream out=std::cout)
7801 return _IMP_atom.Copy_show(self, *args)
7803 def setup_particle(*args):
7805 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Int number) -> Copy
7806 setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
7808 return _IMP_atom.Copy_setup_particle(*args)
7810 if _newclass:setup_particle = staticmethod(setup_particle)
7811 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
7812 def get_is_setup(*args):
7814 get_is_setup(_ParticleAdaptor p) -> bool
7815 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7817 return _IMP_atom.Copy_get_is_setup(*args)
7819 if _newclass:get_is_setup = staticmethod(get_is_setup)
7820 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
7822 """get_copy_index(Copy self) -> int"""
7823 return _IMP_atom.Copy_get_copy_index(self)
7825 def add_attribute(self, *args):
7827 add_attribute(Copy self, FloatKey k, IMP::Float v, bool opt)
7828 add_attribute(Copy self, FloatKey a0, IMP::Float a1)
7829 add_attribute(Copy self, IntKey a0, IMP::Int a1)
7830 add_attribute(Copy self, StringKey a0, IMP::String a1)
7831 add_attribute(Copy self, ParticleIndexKey a0, Particle a1)
7832 add_attribute(Copy self, ObjectKey a0, Object a1)
7834 return _IMP_atom.Copy_add_attribute(self, *args)
7836 def get_value(self, *args):
7838 get_value(Copy self, FloatKey a0) -> IMP::Float
7839 get_value(Copy self, IntKey a0) -> IMP::Int
7840 get_value(Copy self, StringKey a0) -> IMP::String
7841 get_value(Copy self, ParticleIndexKey a0) -> Particle
7842 get_value(Copy self, ObjectKey a0) -> Object
7844 return _IMP_atom.Copy_get_value(self, *args)
7846 def set_value(self, *args):
7848 set_value(Copy self, FloatKey a0, IMP::Float a1)
7849 set_value(Copy self, IntKey a0, IMP::Int a1)
7850 set_value(Copy self, StringKey a0, IMP::String a1)
7851 set_value(Copy self, ParticleIndexKey a0, Particle a1)
7852 set_value(Copy self, ObjectKey a0, Object a1)
7854 return _IMP_atom.Copy_set_value(self, *args)
7856 def remove_attribute(self, *args):
7858 remove_attribute(Copy self, FloatKey a0)
7859 remove_attribute(Copy self, IntKey a0)
7860 remove_attribute(Copy self, StringKey a0)
7861 remove_attribute(Copy self, ParticleIndexKey a0)
7862 remove_attribute(Copy self, ObjectKey a0)
7864 return _IMP_atom.Copy_remove_attribute(self, *args)
7866 def has_attribute(self, *args):
7868 has_attribute(Copy self, FloatKey a0) -> bool
7869 has_attribute(Copy self, IntKey a0) -> bool
7870 has_attribute(Copy self, StringKey a0) -> bool
7871 has_attribute(Copy self, ParticleIndexKey a0) -> bool
7872 has_attribute(Copy self, ObjectKey a0) -> bool
7874 return _IMP_atom.Copy_has_attribute(self, *args)
7876 def get_derivative(self, *args):
7877 """get_derivative(Copy self, FloatKey a0) -> double"""
7878 return _IMP_atom.Copy_get_derivative(self, *args)
7881 """get_name(Copy self) -> std::string"""
7882 return _IMP_atom.Copy_get_name(self)
7884 def clear_caches(self):
7885 """clear_caches(Copy self)"""
7886 return _IMP_atom.Copy_clear_caches(self)
7888 def set_name(self, *args):
7889 """set_name(Copy self, std::string a0)"""
7890 return _IMP_atom.Copy_set_name(self, *args)
7893 """set_check_level(Copy self, IMP::base::CheckLevel a0)"""
7894 return _IMP_atom.Copy_set_check_level(self, *args)
7896 def add_to_derivative(self, *args):
7897 """add_to_derivative(Copy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7898 return _IMP_atom.Copy_add_to_derivative(self, *args)
7900 def set_is_optimized(self, *args):
7901 """set_is_optimized(Copy self, FloatKey a0, bool a1)"""
7902 return _IMP_atom.Copy_set_is_optimized(self, *args)
7904 def get_is_optimized(self, *args):
7905 """get_is_optimized(Copy self, FloatKey a0) -> bool"""
7906 return _IMP_atom.Copy_get_is_optimized(self, *args)
7909 """get_check_level(Copy self) -> IMP::base::CheckLevel"""
7910 return _IMP_atom.Copy_get_check_level(self)
7912 def __eq__(self, *args):
7914 __eq__(Copy self, Copy o) -> bool
7915 __eq__(Copy self, Particle d) -> bool
7917 return _IMP_atom.Copy___eq__(self, *args)
7919 def __ne__(self, *args):
7921 __ne__(Copy self, Copy o) -> bool
7922 __ne__(Copy self, Particle d) -> bool
7924 return _IMP_atom.Copy___ne__(self, *args)
7926 def __le__(self, *args):
7928 __le__(Copy self, Copy o) -> bool
7929 __le__(Copy self, Particle d) -> bool
7931 return _IMP_atom.Copy___le__(self, *args)
7933 def __lt__(self, *args):
7935 __lt__(Copy self, Copy o) -> bool
7936 __lt__(Copy self, Particle d) -> bool
7938 return _IMP_atom.Copy___lt__(self, *args)
7940 def __ge__(self, *args):
7942 __ge__(Copy self, Copy o) -> bool
7943 __ge__(Copy self, Particle d) -> bool
7945 return _IMP_atom.Copy___ge__(self, *args)
7947 def __gt__(self, *args):
7949 __gt__(Copy self, Copy o) -> bool
7950 __gt__(Copy self, Particle d) -> bool
7952 return _IMP_atom.Copy___gt__(self, *args)
7955 """__str__(Copy self) -> std::string"""
7956 return _IMP_atom.Copy___str__(self)
7959 """__repr__(Copy self) -> std::string"""
7960 return _IMP_atom.Copy___repr__(self)
7962 __swig_destroy__ = _IMP_atom.delete_Copy
7963 __del__ =
lambda self :
None;
7964 Copy_swigregister = _IMP_atom.Copy_swigregister
7965 Copy_swigregister(Copy)
7967 def Copy_get_copy_index_key():
7968 """Copy_get_copy_index_key() -> IntKey"""
7969 return _IMP_atom.Copy_get_copy_index_key()
7971 def Copy_decorate_particle(*args):
7972 """Copy_decorate_particle(Particle p) -> Copy"""
7973 return _IMP_atom.Copy_decorate_particle(*args)
7975 def Copy_setup_particle(*args):
7977 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Int number) -> Copy
7978 Copy_setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
7980 return _IMP_atom.Copy_setup_particle(*args)
7982 def Copy_get_is_setup(*args):
7984 get_is_setup(_ParticleAdaptor p) -> bool
7985 Copy_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7987 return _IMP_atom.Copy_get_is_setup(*args)
7990 def __lshift__(*args):
7992 __lshift__(_ostream out, Bonded n) -> _ostream
7993 __lshift__(_ostream out, Bond n) -> _ostream
7994 __lshift__(_ostream out, Hierarchy n) -> _ostream
7995 __lshift__(_ostream out, Angle n) -> _ostream
7996 __lshift__(_ostream out, Dihedral n) -> _ostream
7997 __lshift__(_ostream out, Diffusion n) -> _ostream
7998 __lshift__(_ostream out, RigidBodyDiffusion n) -> _ostream
7999 __lshift__(_ostream out, Chain n) -> _ostream
8000 __lshift__(_ostream out, Charged n) -> _ostream
8001 __lshift__(_ostream out, Domain n) -> _ostream
8002 __lshift__(_ostream out, LennardJones n) -> _ostream
8003 __lshift__(_ostream out, Fragment n) -> _ostream
8004 __lshift__(_ostream out, SecondaryStructureResidue n) -> _ostream
8005 __lshift__(_ostream out, Atom n) -> _ostream
8006 __lshift__(_ostream out, Residue n) -> _ostream
8007 __lshift__(_ostream out, Representation n) -> _ostream
8008 __lshift__(_ostream out, State n) -> _ostream
8009 __lshift__(_ostream out, Molecule n) -> _ostream
8010 __lshift__(_ostream out, Copy n) -> _ostream
8012 return _IMP_atom.__lshift__(*args)
8015 """get_copy_index(Hierarchy h) -> int"""
8016 return _IMP_atom.get_copy_index(*args)
8017 class Selection(IMP.kernel._ParticleIndexesAdaptor):
8018 """Proxy of C++ IMP::atom::Selection class"""
8019 __swig_setmethods__ = {}
8020 for _s
in [IMP.kernel._ParticleIndexesAdaptor]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8021 __setattr__ =
lambda self, name, value: _swig_setattr(self, Selection, name, value)
8022 __swig_getmethods__ = {}
8023 for _s
in [IMP.kernel._ParticleIndexesAdaptor]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8024 __getattr__ =
lambda self, name: _swig_getattr(self, Selection, name)
8025 NONE = _IMP_atom.Selection_NONE
8026 C = _IMP_atom.Selection_C
8027 N = _IMP_atom.Selection_N
8028 def __init__(self, *args):
8030 __init__(IMP::atom::Selection self) -> Selection
8031 __init__(IMP::atom::Selection self, Hierarchy h) -> Selection
8032 __init__(IMP::atom::Selection self, Particle h) -> Selection
8033 __init__(IMP::atom::Selection self, Model m, IMP::kernel::ParticleIndexes const & pis) -> Selection
8034 __init__(IMP::atom::Selection self, IMP::kernel::ParticlesTemp const & h) -> Selection
8036 this = _IMP_atom.new_Selection(*args)
8037 try: self.this.append(this)
8038 except: self.this = this
8039 def get_hierarchies(self):
8040 """get_hierarchies(Selection self) -> IMP::atom::Hierarchies"""
8041 return _IMP_atom.Selection_get_hierarchies(self)
8043 def set_molecules(self, *args):
8044 """set_molecules(Selection self, IMP::Strings mols)"""
8045 return _IMP_atom.Selection_set_molecules(self, *args)
8047 def set_resolution(self, *args):
8048 """set_resolution(Selection self, double r)"""
8049 return _IMP_atom.Selection_set_resolution(self, *args)
8051 def set_state_index(self, *args):
8052 """set_state_index(Selection self, int state)"""
8053 return _IMP_atom.Selection_set_state_index(self, *args)
8055 def set_state_indexes(self, *args):
8056 """set_state_indexes(Selection self, IMP::Ints states)"""
8057 return _IMP_atom.Selection_set_state_indexes(self, *args)
8059 def set_terminus(self, *args):
8060 """set_terminus(Selection self, IMP::atom::Selection::Terminus t)"""
8061 return _IMP_atom.Selection_set_terminus(self, *args)
8063 def set_chain_ids(self, *args):
8064 """set_chain_ids(Selection self, IMP::Strings chains)"""
8065 return _IMP_atom.Selection_set_chain_ids(self, *args)
8067 def set_chains(self, *args):
8068 """set_chains(Selection self, IMP::Strings chains)"""
8069 return _IMP_atom.Selection_set_chains(self, *args)
8071 def set_residue_indexes(self, *args):
8072 """set_residue_indexes(Selection self, IMP::Ints indexes)"""
8073 return _IMP_atom.Selection_set_residue_indexes(self, *args)
8075 def set_atom_types(self, *args):
8076 """set_atom_types(Selection self, IMP::atom::AtomTypes types)"""
8077 return _IMP_atom.Selection_set_atom_types(self, *args)
8079 def set_residue_types(self, *args):
8080 """set_residue_types(Selection self, IMP::atom::ResidueTypes types)"""
8081 return _IMP_atom.Selection_set_residue_types(self, *args)
8083 def set_domains(self, *args):
8084 """set_domains(Selection self, IMP::Strings names)"""
8085 return _IMP_atom.Selection_set_domains(self, *args)
8087 def set_molecule(self, *args):
8088 """set_molecule(Selection self, std::string mol)"""
8089 return _IMP_atom.Selection_set_molecule(self, *args)
8091 def set_chain_id(self, *args):
8092 """set_chain_id(Selection self, std::string c)"""
8093 return _IMP_atom.Selection_set_chain_id(self, *args)
8095 def set_chain(self, *args):
8096 """set_chain(Selection self, std::string c)"""
8097 return _IMP_atom.Selection_set_chain(self, *args)
8099 def set_residue_index(self, *args):
8100 """set_residue_index(Selection self, int i)"""
8101 return _IMP_atom.Selection_set_residue_index(self, *args)
8103 def set_atom_type(self, *args):
8104 """set_atom_type(Selection self, AtomType types)"""
8105 return _IMP_atom.Selection_set_atom_type(self, *args)
8107 def set_residue_type(self, *args):
8108 """set_residue_type(Selection self, ResidueType type)"""
8109 return _IMP_atom.Selection_set_residue_type(self, *args)
8111 def set_domain(self, *args):
8112 """set_domain(Selection self, std::string name)"""
8113 return _IMP_atom.Selection_set_domain(self, *args)
8115 def set_copy_index(self, *args):
8116 """set_copy_index(Selection self, unsigned int copy)"""
8117 return _IMP_atom.Selection_set_copy_index(self, *args)
8119 def set_copy_indexes(self, *args):
8120 """set_copy_indexes(Selection self, IMP::Ints copies)"""
8121 return _IMP_atom.Selection_set_copy_indexes(self, *args)
8123 def set_particle_type(self, *args):
8124 """set_particle_type(Selection self, ParticleType t)"""
8125 return _IMP_atom.Selection_set_particle_type(self, *args)
8127 def set_particle_types(self, *args):
8128 """set_particle_types(Selection self, IMP::core::ParticleTypes t)"""
8129 return _IMP_atom.Selection_set_particle_types(self, *args)
8131 def set_hierarchy_types(self, *args):
8132 """set_hierarchy_types(Selection self, IMP::Ints types)"""
8133 return _IMP_atom.Selection_set_hierarchy_types(self, *args)
8135 def get_selected_particles(self):
8136 """get_selected_particles(Selection self) -> IMP::kernel::ParticlesTemp"""
8137 return _IMP_atom.Selection_get_selected_particles(self)
8139 def get_selected_particle_indexes(self):
8140 """get_selected_particle_indexes(Selection self) -> IMP::kernel::ParticleIndexes"""
8141 return _IMP_atom.Selection_get_selected_particle_indexes(self)
8143 def show(self, *args):
8145 show(Selection self, _ostream out=std::cout)
8146 show(Selection self)
8148 return _IMP_atom.Selection_show(self, *args)
8151 """__str__(Selection self) -> std::string"""
8152 return _IMP_atom.Selection___str__(self)
8155 """__repr__(Selection self) -> std::string"""
8156 return _IMP_atom.Selection___repr__(self)
8158 def __init__(self, hierarchy=None,
8159 hierarchies=
None, **params):
8160 if hierarchy
and hierarchies:
8161 raise RuntimeError(
"You can't pass both hierarchy and hierarchies to Selection")
8163 this = _IMP_atom.new_Selection(hierarchy)
8164 try: self.this.append(this)
8165 except: self.this = this
8167 this = _IMP_atom.new_Selection(hierarchies)
8168 try: self.this.append(this)
8169 except: self.this = this
8170 for k
in params.keys():
8171 eval(
"self.set_%s(params[k])"%k)
8173 __swig_destroy__ = _IMP_atom.delete_Selection
8174 __del__ =
lambda self :
None;
8175 Selection_swigregister = _IMP_atom.Selection_swigregister
8176 Selection_swigregister(Selection)
8181 create_distance_restraint(Selection n0, Selection n1, double x0, double k, std::string name="Distance%1%") -> Restraint
8182 create_distance_restraint(Selection n0, Selection n1, double x0, double k) -> Restraint
8184 return _IMP_atom.create_distance_restraint(*args)
8188 create_connectivity_restraint(IMP::atom::Selections const & s, double k, std::string name="Connectivity%1%") -> Restraint
8189 create_connectivity_restraint(IMP::atom::Selections const & s, double k) -> Restraint
8190 create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k, std::string name="Connectivity%1%") -> Restraint
8191 create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k) -> Restraint
8193 return _IMP_atom.create_connectivity_restraint(*args)
8197 create_internal_connectivity_restraint(Selection s, double k, std::string name="Connectivity%1%") -> Restraint
8198 create_internal_connectivity_restraint(Selection s, double k) -> Restraint
8199 create_internal_connectivity_restraint(Selection s, double x0, double k, std::string name="Connectivity%1%") -> Restraint
8200 create_internal_connectivity_restraint(Selection s, double x0, double k) -> Restraint
8202 return _IMP_atom.create_internal_connectivity_restraint(*args)
8206 create_cover(Selection s, std::string name=std::string()) -> XYZR
8207 create_cover(Selection s) -> XYZR
8209 return _IMP_atom.create_cover(*args)
8212 """get_mass(Selection s) -> double"""
8213 return _IMP_atom.get_mass(*args)
8216 """get_volume(Selection s) -> double"""
8217 return _IMP_atom.get_volume(*args)
8220 """get_surface_area(Selection s) -> double"""
8221 return _IMP_atom.get_surface_area(*args)
8225 get_leaves(Hierarchy h) -> IMP::atom::Hierarchies
8226 get_leaves(IMP::atom::Hierarchies const & h) -> IMP::atom::Hierarchies
8227 get_leaves(Selection h) -> IMP::atom::Hierarchies
8229 return _IMP_atom.get_leaves(*args)
8231 """Proxy of C++ IMP::atom::SelectionGeometry class"""
8232 __swig_setmethods__ = {}
8233 for _s
in [
IMP.display.Geometry]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8234 __setattr__ =
lambda self, name, value: _swig_setattr(self, SelectionGeometry, name, value)
8235 __swig_getmethods__ = {}
8236 for _s
in [
IMP.display.Geometry]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8237 __getattr__ =
lambda self, name: _swig_getattr(self, SelectionGeometry, name)
8238 def __init__(self, *args):
8240 __init__(IMP::atom::SelectionGeometry self, Selection d, std::string name="Selection") -> SelectionGeometry
8241 __init__(IMP::atom::SelectionGeometry self, Selection d) -> SelectionGeometry
8243 this = _IMP_atom.new_SelectionGeometry(*args)
8244 try: self.this.append(this)
8245 except: self.this = this
8246 def get_version_info(self):
8247 """get_version_info(SelectionGeometry self) -> VersionInfo"""
8248 return _IMP_atom.SelectionGeometry_get_version_info(self)
8251 """__str__(SelectionGeometry self) -> std::string"""
8252 return _IMP_atom.SelectionGeometry___str__(self)
8255 """__repr__(SelectionGeometry self) -> std::string"""
8256 return _IMP_atom.SelectionGeometry___repr__(self)
8259 return _object_cast_to_SelectionGeometry(o)
8260 get_from = staticmethod(get_from)
8262 SelectionGeometry_swigregister = _IMP_atom.SelectionGeometry_swigregister
8263 SelectionGeometry_swigregister(SelectionGeometry)
8268 get_rmsd_transforming_first(Transformation3D tr, IMP::core::XYZs const & s0, IMP::core::XYZs const & s1) -> double
8269 get_rmsd_transforming_first(Transformation3D tr, Selection s0, Selection s1) -> double
8271 return _IMP_atom.get_rmsd_transforming_first(*args)
8275 get_rmsd(IMP::core::XYZs const & s0, IMP::core::XYZs const & s1) -> double
8276 get_rmsd(Selection s0, Selection s1) -> double
8277 get_rmsd(Selection s0, Selection s1, Transformation3D tr_for_second) -> double
8278 get_rmsd(IMP::algebra::Vector3Ds const & s0, IMP::algebra::Vector3Ds const & s1, Transformation3D tr_for_second) -> double
8279 get_rmsd(IMP::core::XYZs const & s0, IMP::core::XYZs const & s1, Transformation3D tr_for_second) -> double
8281 return _IMP_atom.get_rmsd(*args)
8284 """get_placement_score(IMP::core::XYZs const & source, IMP::core::XYZs const & target) -> IMP::FloatPair"""
8285 return _IMP_atom.get_placement_score(*args)
8289 get_component_placement_score(IMP::core::XYZs const & ref1, IMP::core::XYZs const & ref2, IMP::core::XYZs const & mdl1,
8290 IMP::core::XYZs const & mdl2) -> IMP::FloatPair
8292 return _IMP_atom.get_component_placement_score(*args)
8296 get_pairwise_rmsd_score(IMP::core::XYZs const & ref1, IMP::core::XYZs const & ref2, IMP::core::XYZs const & mdl1,
8297 IMP::core::XYZs const & mdl2) -> double
8299 return _IMP_atom.get_pairwise_rmsd_score(*args)
8303 get_radius_of_gyration(Selection s) -> double
8304 get_radius_of_gyration(IMP::kernel::ParticlesTemp const & ps) -> double
8306 return _IMP_atom.get_radius_of_gyration(*args)
8308 """Proxy of C++ IMP::atom::ForceFieldParameters class"""
8309 __swig_setmethods__ = {}
8310 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8311 __setattr__ =
lambda self, name, value: _swig_setattr(self, ForceFieldParameters, name, value)
8312 __swig_getmethods__ = {}
8313 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8314 __getattr__ =
lambda self, name: _swig_getattr(self, ForceFieldParameters, name)
8316 """__init__(IMP::atom::ForceFieldParameters self) -> ForceFieldParameters"""
8317 this = _IMP_atom.new_ForceFieldParameters()
8318 try: self.this.append(this)
8319 except: self.this = this
8320 def get_radius(self, *args):
8321 """get_radius(ForceFieldParameters self, Atom atom) -> IMP::Float"""
8322 return _IMP_atom.ForceFieldParameters_get_radius(self, *args)
8324 def get_epsilon(self, *args):
8325 """get_epsilon(ForceFieldParameters self, Atom atom) -> IMP::Float"""
8326 return _IMP_atom.ForceFieldParameters_get_epsilon(self, *args)
8330 add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0, FloatKey radius_key=FloatKey("radius"))
8331 add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0)
8332 add_radii(ForceFieldParameters self, Hierarchy mhd)
8334 return _IMP_atom.ForceFieldParameters_add_radii(self, *args)
8336 def add_well_depths(self, *args):
8337 """add_well_depths(ForceFieldParameters self, Hierarchy mhd)"""
8338 return _IMP_atom.ForceFieldParameters_add_well_depths(self, *args)
8341 """add_bonds(ForceFieldParameters self, Hierarchy mhd)"""
8342 return _IMP_atom.ForceFieldParameters_add_bonds(self, *args)
8344 __swig_destroy__ = _IMP_atom.delete_ForceFieldParameters
8345 __del__ =
lambda self :
None;
8347 """__str__(ForceFieldParameters self) -> std::string"""
8348 return _IMP_atom.ForceFieldParameters___str__(self)
8351 """__repr__(ForceFieldParameters self) -> std::string"""
8352 return _IMP_atom.ForceFieldParameters___repr__(self)
8355 return _object_cast_to_ForceFieldParameters(o)
8356 get_from = staticmethod(get_from)
8358 ForceFieldParameters_swigregister = _IMP_atom.ForceFieldParameters_swigregister
8359 ForceFieldParameters_swigregister(ForceFieldParameters)
8361 class CHARMMAtomTopology(_object):
8362 """Proxy of C++ IMP::atom::CHARMMAtomTopology class"""
8363 __swig_setmethods__ = {}
8364 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMAtomTopology, name, value)
8365 __swig_getmethods__ = {}
8366 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMAtomTopology, name)
8367 def __init__(self, *args):
8369 __init__(IMP::atom::CHARMMAtomTopology self, std::string name) -> CHARMMAtomTopology
8370 __init__(IMP::atom::CHARMMAtomTopology self, std::string name, CHARMMAtomTopology other) -> CHARMMAtomTopology
8372 this = _IMP_atom.new_CHARMMAtomTopology(*args)
8373 try: self.this.append(this)
8374 except: self.this = this
8376 """get_name(CHARMMAtomTopology self) -> std::string"""
8377 return _IMP_atom.CHARMMAtomTopology_get_name(self)
8379 def get_charmm_type(self):
8380 """get_charmm_type(CHARMMAtomTopology self) -> std::string"""
8381 return _IMP_atom.CHARMMAtomTopology_get_charmm_type(self)
8383 def get_charge(self):
8384 """get_charge(CHARMMAtomTopology self) -> double"""
8385 return _IMP_atom.CHARMMAtomTopology_get_charge(self)
8387 def set_charmm_type(self, *args):
8388 """set_charmm_type(CHARMMAtomTopology self, std::string charmm_type)"""
8389 return _IMP_atom.CHARMMAtomTopology_set_charmm_type(self, *args)
8391 def set_charge(self, *args):
8392 """set_charge(CHARMMAtomTopology self, double charge)"""
8393 return _IMP_atom.CHARMMAtomTopology_set_charge(self, *args)
8395 def show(self, *args):
8397 show(CHARMMAtomTopology self, _ostream out=std::cout)
8398 show(CHARMMAtomTopology self)
8400 return _IMP_atom.CHARMMAtomTopology_show(self, *args)
8403 """__str__(CHARMMAtomTopology self) -> std::string"""
8404 return _IMP_atom.CHARMMAtomTopology___str__(self)
8407 """__repr__(CHARMMAtomTopology self) -> std::string"""
8408 return _IMP_atom.CHARMMAtomTopology___repr__(self)
8410 __swig_destroy__ = _IMP_atom.delete_CHARMMAtomTopology
8411 __del__ =
lambda self :
None;
8412 CHARMMAtomTopology_swigregister = _IMP_atom.CHARMMAtomTopology_swigregister
8413 CHARMMAtomTopology_swigregister(CHARMMAtomTopology)
8415 class CHARMMBondEndpoint(_object):
8416 """Proxy of C++ IMP::atom::CHARMMBondEndpoint class"""
8417 __swig_setmethods__ = {}
8418 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMBondEndpoint, name, value)
8419 __swig_getmethods__ = {}
8420 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMBondEndpoint, name)
8421 def __init__(self, *args):
8423 __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name, CHARMMResidueTopology residue=nullptr) -> CHARMMBondEndpoint
8424 __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name) -> CHARMMBondEndpoint
8426 this = _IMP_atom.new_CHARMMBondEndpoint(*args)
8427 try: self.this.append(this)
8428 except: self.this = this
8429 def get_atom_name(self):
8430 """get_atom_name(CHARMMBondEndpoint self) -> std::string"""
8431 return _IMP_atom.CHARMMBondEndpoint_get_atom_name(self)
8435 get_atom(CHARMMBondEndpoint self, CHARMMResidueTopology current_residue, CHARMMResidueTopology previous_residue, CHARMMResidueTopology next_residue,
8436 std::map< IMP::atom::CHARMMResidueTopology const *,IMP::atom::Hierarchy > const & resmap) -> Atom
8438 return _IMP_atom.CHARMMBondEndpoint_get_atom(self, *args)
8440 def show(self, *args):
8442 show(CHARMMBondEndpoint self, _ostream out=std::cout)
8443 show(CHARMMBondEndpoint self)
8445 return _IMP_atom.CHARMMBondEndpoint_show(self, *args)
8448 """__str__(CHARMMBondEndpoint self) -> std::string"""
8449 return _IMP_atom.CHARMMBondEndpoint___str__(self)
8452 """__repr__(CHARMMBondEndpoint self) -> std::string"""
8453 return _IMP_atom.CHARMMBondEndpoint___repr__(self)
8455 __swig_destroy__ = _IMP_atom.delete_CHARMMBondEndpoint
8456 __del__ =
lambda self :
None;
8457 CHARMMBondEndpoint_swigregister = _IMP_atom.CHARMMBondEndpoint_swigregister
8458 CHARMMBondEndpoint_swigregister(CHARMMBondEndpoint)
8460 class CHARMMDihedral(_object):
8461 """Proxy of C++ IMP::atom::CHARMMConnection<(4)> class"""
8462 __swig_setmethods__ = {}
8463 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMDihedral, name, value)
8464 __swig_getmethods__ = {}
8465 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMDihedral, name)
8466 __repr__ = _swig_repr
8467 def __init__(self, *args):
8468 """__init__(IMP::atom::CHARMMConnection<(4)> self, IMP::Strings const & atoms) -> CHARMMDihedral"""
8469 this = _IMP_atom.new_CHARMMDihedral(*args)
8470 try: self.this.append(this)
8471 except: self.this = this
8472 def get_endpoint(self, *args):
8473 """get_endpoint(CHARMMDihedral self, unsigned int i) -> CHARMMBondEndpoint"""
8474 return _IMP_atom.CHARMMDihedral_get_endpoint(self, *args)
8476 def get_contains_atom(self, *args):
8477 """get_contains_atom(CHARMMDihedral self, std::string name) -> bool"""
8478 return _IMP_atom.CHARMMDihedral_get_contains_atom(self, *args)
8480 def show(self, *args):
8482 show(CHARMMDihedral self, _ostream out=std::cout)
8483 show(CHARMMDihedral self)
8485 return _IMP_atom.CHARMMDihedral_show(self, *args)
8487 __swig_destroy__ = _IMP_atom.delete_CHARMMDihedral
8488 __del__ =
lambda self :
None;
8489 CHARMMDihedral_swigregister = _IMP_atom.CHARMMDihedral_swigregister
8490 CHARMMDihedral_swigregister(CHARMMDihedral)
8492 class CHARMMInternalCoordinate(CHARMMDihedral):
8493 """Proxy of C++ IMP::atom::CHARMMInternalCoordinate class"""
8494 __swig_setmethods__ = {}
8495 for _s
in [CHARMMDihedral]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8496 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMInternalCoordinate, name, value)
8497 __swig_getmethods__ = {}
8498 for _s
in [CHARMMDihedral]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8499 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMInternalCoordinate, name)
8500 def __init__(self, *args):
8502 __init__(IMP::atom::CHARMMInternalCoordinate self, IMP::Strings const & atoms, float first_distance, float first_angle, float dihedral,
8503 float second_angle, float second_distance, bool improper) -> CHARMMInternalCoordinate
8504 __init__(IMP::atom::CHARMMInternalCoordinate self, IMP::base::Vector< IMP::atom::CHARMMBondEndpoint > const endpoints, float first_distance,
8505 float first_angle, float dihedral, float second_angle, float second_distance,
8506 bool improper) -> CHARMMInternalCoordinate
8508 this = _IMP_atom.new_CHARMMInternalCoordinate(*args)
8509 try: self.this.append(this)
8510 except: self.this = this
8511 def get_first_distance(self):
8512 """get_first_distance(CHARMMInternalCoordinate self) -> float"""
8513 return _IMP_atom.CHARMMInternalCoordinate_get_first_distance(self)
8515 def get_second_distance(self):
8516 """get_second_distance(CHARMMInternalCoordinate self) -> float"""
8517 return _IMP_atom.CHARMMInternalCoordinate_get_second_distance(self)
8519 def get_first_angle(self):
8520 """get_first_angle(CHARMMInternalCoordinate self) -> float"""
8521 return _IMP_atom.CHARMMInternalCoordinate_get_first_angle(self)
8523 def get_second_angle(self):
8524 """get_second_angle(CHARMMInternalCoordinate self) -> float"""
8525 return _IMP_atom.CHARMMInternalCoordinate_get_second_angle(self)
8528 """get_dihedral(CHARMMInternalCoordinate self) -> float"""
8529 return _IMP_atom.CHARMMInternalCoordinate_get_dihedral(self)
8531 def get_improper(self):
8532 """get_improper(CHARMMInternalCoordinate self) -> bool"""
8533 return _IMP_atom.CHARMMInternalCoordinate_get_improper(self)
8535 def show(self, *args):
8537 show(CHARMMInternalCoordinate self, _ostream out=std::cout)
8538 show(CHARMMInternalCoordinate self)
8540 return _IMP_atom.CHARMMInternalCoordinate_show(self, *args)
8543 """__str__(CHARMMInternalCoordinate self) -> std::string"""
8544 return _IMP_atom.CHARMMInternalCoordinate___str__(self)
8547 """__repr__(CHARMMInternalCoordinate self) -> std::string"""
8548 return _IMP_atom.CHARMMInternalCoordinate___repr__(self)
8550 __swig_destroy__ = _IMP_atom.delete_CHARMMInternalCoordinate
8551 __del__ =
lambda self :
None;
8552 CHARMMInternalCoordinate_swigregister = _IMP_atom.CHARMMInternalCoordinate_swigregister
8553 CHARMMInternalCoordinate_swigregister(CHARMMInternalCoordinate)
8556 """Proxy of C++ IMP::atom::CHARMMResidueTopologyBase class"""
8557 __swig_setmethods__ = {}
8558 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8559 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMResidueTopologyBase, name, value)
8560 __swig_getmethods__ = {}
8561 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8562 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMResidueTopologyBase, name)
8563 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined")
8565 """get_type(CHARMMResidueTopologyBase self) -> std::string"""
8566 return _IMP_atom.CHARMMResidueTopologyBase_get_type(self)
8568 def get_number_of_atoms(self):
8569 """get_number_of_atoms(CHARMMResidueTopologyBase self) -> unsigned int"""
8570 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_atoms(self)
8572 def add_atom(self, *args):
8573 """add_atom(CHARMMResidueTopologyBase self, CHARMMAtomTopology atom)"""
8574 return _IMP_atom.CHARMMResidueTopologyBase_add_atom(self, *args)
8578 get_atom(CHARMMResidueTopologyBase self, unsigned int i) -> CHARMMAtomTopology
8579 get_atom(CHARMMResidueTopologyBase self, AtomType type) -> CHARMMAtomTopology
8580 get_atom(CHARMMResidueTopologyBase self, std::string name) -> CHARMMAtomTopology
8582 return _IMP_atom.CHARMMResidueTopologyBase_get_atom(self, *args)
8584 def get_number_of_bonds(self):
8585 """get_number_of_bonds(CHARMMResidueTopologyBase self) -> unsigned int"""
8586 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_bonds(self)
8588 def add_bond(self, *args):
8589 """add_bond(CHARMMResidueTopologyBase self, IMP::atom::CHARMMBond const & bond)"""
8590 return _IMP_atom.CHARMMResidueTopologyBase_add_bond(self, *args)
8592 def get_number_of_angles(self):
8593 """get_number_of_angles(CHARMMResidueTopologyBase self) -> unsigned int"""
8594 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_angles(self)
8596 def add_angle(self, *args):
8597 """add_angle(CHARMMResidueTopologyBase self, IMP::atom::CHARMMAngle const & bond)"""
8598 return _IMP_atom.CHARMMResidueTopologyBase_add_angle(self, *args)
8600 def get_number_of_dihedrals(self):
8601 """get_number_of_dihedrals(CHARMMResidueTopologyBase self) -> unsigned int"""
8602 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_dihedrals(self)
8604 def add_dihedral(self, *args):
8605 """add_dihedral(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
8606 return _IMP_atom.CHARMMResidueTopologyBase_add_dihedral(self, *args)
8608 def get_number_of_impropers(self):
8609 """get_number_of_impropers(CHARMMResidueTopologyBase self) -> unsigned int"""
8610 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_impropers(self)
8612 def add_improper(self, *args):
8613 """add_improper(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
8614 return _IMP_atom.CHARMMResidueTopologyBase_add_improper(self, *args)
8616 def get_number_of_internal_coordinates(self):
8617 """get_number_of_internal_coordinates(CHARMMResidueTopologyBase self) -> unsigned int"""
8618 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_internal_coordinates(self)
8620 def add_internal_coordinate(self, *args):
8621 """add_internal_coordinate(CHARMMResidueTopologyBase self, CHARMMInternalCoordinate ic)"""
8622 return _IMP_atom.CHARMMResidueTopologyBase_add_internal_coordinate(self, *args)
8624 def get_internal_coordinate(self, *args):
8625 """get_internal_coordinate(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMInternalCoordinate"""
8626 return _IMP_atom.CHARMMResidueTopologyBase_get_internal_coordinate(self, *args)
8629 """get_bond(CHARMMResidueTopologyBase self, unsigned int index) -> IMP::atom::CHARMMBond const &"""
8630 return _IMP_atom.CHARMMResidueTopologyBase_get_bond(self, *args)
8632 def get_angle(self, *args):
8633 """get_angle(CHARMMResidueTopologyBase self, unsigned int index) -> IMP::atom::CHARMMAngle const &"""
8634 return _IMP_atom.CHARMMResidueTopologyBase_get_angle(self, *args)
8637 """get_dihedral(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
8638 return _IMP_atom.CHARMMResidueTopologyBase_get_dihedral(self, *args)
8640 def get_improper(self, *args):
8641 """get_improper(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
8642 return _IMP_atom.CHARMMResidueTopologyBase_get_improper(self, *args)
8644 def get_version_info(self):
8645 """get_version_info(CHARMMResidueTopologyBase self) -> VersionInfo"""
8646 return _IMP_atom.CHARMMResidueTopologyBase_get_version_info(self)
8649 """__str__(CHARMMResidueTopologyBase self) -> std::string"""
8650 return _IMP_atom.CHARMMResidueTopologyBase___str__(self)
8653 """__repr__(CHARMMResidueTopologyBase self) -> std::string"""
8654 return _IMP_atom.CHARMMResidueTopologyBase___repr__(self)
8657 return _object_cast_to_CHARMMResidueTopologyBase(o)
8658 get_from = staticmethod(get_from)
8660 CHARMMResidueTopologyBase_swigregister = _IMP_atom.CHARMMResidueTopologyBase_swigregister
8661 CHARMMResidueTopologyBase_swigregister(CHARMMResidueTopologyBase)
8663 class CHARMMIdealResidueTopology(CHARMMResidueTopologyBase):
8664 """Proxy of C++ IMP::atom::CHARMMIdealResidueTopology class"""
8665 __swig_setmethods__ = {}
8666 for _s
in [CHARMMResidueTopologyBase]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8667 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMIdealResidueTopology, name, value)
8668 __swig_getmethods__ = {}
8669 for _s
in [CHARMMResidueTopologyBase]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8670 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMIdealResidueTopology, name)
8671 def __init__(self, *args):
8673 __init__(IMP::atom::CHARMMIdealResidueTopology self, std::string type) -> CHARMMIdealResidueTopology
8674 __init__(IMP::atom::CHARMMIdealResidueTopology self, ResidueType type) -> CHARMMIdealResidueTopology
8676 this = _IMP_atom.new_CHARMMIdealResidueTopology(*args)
8677 try: self.this.append(this)
8678 except: self.this = this
8679 def remove_atom(self, *args):
8680 """remove_atom(CHARMMIdealResidueTopology self, std::string name)"""
8681 return _IMP_atom.CHARMMIdealResidueTopology_remove_atom(self, *args)
8683 def set_default_first_patch(self, *args):
8684 """set_default_first_patch(CHARMMIdealResidueTopology self, std::string patch)"""
8685 return _IMP_atom.CHARMMIdealResidueTopology_set_default_first_patch(self, *args)
8687 def set_default_last_patch(self, *args):
8688 """set_default_last_patch(CHARMMIdealResidueTopology self, std::string patch)"""
8689 return _IMP_atom.CHARMMIdealResidueTopology_set_default_last_patch(self, *args)
8691 def get_default_first_patch(self):
8692 """get_default_first_patch(CHARMMIdealResidueTopology self) -> std::string"""
8693 return _IMP_atom.CHARMMIdealResidueTopology_get_default_first_patch(self)
8695 def get_default_last_patch(self):
8696 """get_default_last_patch(CHARMMIdealResidueTopology self) -> std::string"""
8697 return _IMP_atom.CHARMMIdealResidueTopology_get_default_last_patch(self)
8700 """__str__(CHARMMIdealResidueTopology self) -> std::string"""
8701 return _IMP_atom.CHARMMIdealResidueTopology___str__(self)
8704 """__repr__(CHARMMIdealResidueTopology self) -> std::string"""
8705 return _IMP_atom.CHARMMIdealResidueTopology___repr__(self)
8708 return _object_cast_to_CHARMMIdealResidueTopology(o)
8709 get_from = staticmethod(get_from)
8711 CHARMMIdealResidueTopology_swigregister = _IMP_atom.CHARMMIdealResidueTopology_swigregister
8712 CHARMMIdealResidueTopology_swigregister(CHARMMIdealResidueTopology)
8714 class CHARMMPatch(CHARMMResidueTopologyBase):
8715 """Proxy of C++ IMP::atom::CHARMMPatch class"""
8716 __swig_setmethods__ = {}
8717 for _s
in [CHARMMResidueTopologyBase]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8718 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMPatch, name, value)
8719 __swig_getmethods__ = {}
8720 for _s
in [CHARMMResidueTopologyBase]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8721 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMPatch, name)
8722 def __init__(self, *args):
8723 """__init__(IMP::atom::CHARMMPatch self, std::string type) -> CHARMMPatch"""
8724 this = _IMP_atom.new_CHARMMPatch(*args)
8725 try: self.this.append(this)
8726 except: self.this = this
8727 def add_removed_atom(self, *args):
8728 """add_removed_atom(CHARMMPatch self, std::string name)"""
8729 return _IMP_atom.CHARMMPatch_add_removed_atom(self, *args)
8731 def get_number_of_removed_atoms(self):
8732 """get_number_of_removed_atoms(CHARMMPatch self) -> unsigned int"""
8733 return _IMP_atom.CHARMMPatch_get_number_of_removed_atoms(self)
8735 def get_removed_atom(self, *args):
8736 """get_removed_atom(CHARMMPatch self, unsigned int i) -> std::string"""
8737 return _IMP_atom.CHARMMPatch_get_removed_atom(self, *args)
8739 def apply(self, *args):
8741 apply(CHARMMPatch self, CHARMMResidueTopology res)
8742 apply(CHARMMPatch self, CHARMMResidueTopology res1, CHARMMResidueTopology res2)
8744 return _IMP_atom.CHARMMPatch_apply(self, *args)
8747 """__str__(CHARMMPatch self) -> std::string"""
8748 return _IMP_atom.CHARMMPatch___str__(self)
8751 """__repr__(CHARMMPatch self) -> std::string"""
8752 return _IMP_atom.CHARMMPatch___repr__(self)
8755 return _object_cast_to_CHARMMPatch(o)
8756 get_from = staticmethod(get_from)
8758 CHARMMPatch_swigregister = _IMP_atom.CHARMMPatch_swigregister
8759 CHARMMPatch_swigregister(CHARMMPatch)
8761 class CHARMMResidueTopology(CHARMMIdealResidueTopology):
8762 """Proxy of C++ IMP::atom::CHARMMResidueTopology class"""
8763 __swig_setmethods__ = {}
8764 for _s
in [CHARMMIdealResidueTopology]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8765 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMResidueTopology, name, value)
8766 __swig_getmethods__ = {}
8767 for _s
in [CHARMMIdealResidueTopology]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8768 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMResidueTopology, name)
8769 def __init__(self, *args):
8771 __init__(IMP::atom::CHARMMResidueTopology self, ResidueType type) -> CHARMMResidueTopology
8772 __init__(IMP::atom::CHARMMResidueTopology self, CHARMMIdealResidueTopology ideal) -> CHARMMResidueTopology
8774 this = _IMP_atom.new_CHARMMResidueTopology(*args)
8775 try: self.this.append(this)
8776 except: self.this = this
8777 def get_patched(self):
8778 """get_patched(CHARMMResidueTopology self) -> bool"""
8779 return _IMP_atom.CHARMMResidueTopology_get_patched(self)
8781 def set_patched(self, *args):
8782 """set_patched(CHARMMResidueTopology self, bool patched)"""
8783 return _IMP_atom.CHARMMResidueTopology_set_patched(self, *args)
8786 """__str__(CHARMMResidueTopology self) -> std::string"""
8787 return _IMP_atom.CHARMMResidueTopology___str__(self)
8790 """__repr__(CHARMMResidueTopology self) -> std::string"""
8791 return _IMP_atom.CHARMMResidueTopology___repr__(self)
8794 return _object_cast_to_CHARMMResidueTopology(o)
8795 get_from = staticmethod(get_from)
8797 CHARMMResidueTopology_swigregister = _IMP_atom.CHARMMResidueTopology_swigregister
8798 CHARMMResidueTopology_swigregister(CHARMMResidueTopology)
8800 class CHARMMAtom(Atom):
8801 """Proxy of C++ IMP::atom::CHARMMAtom class"""
8802 __swig_setmethods__ = {}
8803 for _s
in [Atom]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8804 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMAtom, name, value)
8805 __swig_getmethods__ = {}
8806 for _s
in [Atom]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8807 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMAtom, name)
8808 def __init__(self, *args):
8810 __init__(IMP::atom::CHARMMAtom self) -> CHARMMAtom
8811 __init__(IMP::atom::CHARMMAtom self, Model m, ::IMP::kernel::ParticleIndex id) -> CHARMMAtom
8812 __init__(IMP::atom::CHARMMAtom self, _ParticleAdaptor d) -> CHARMMAtom
8814 this = _IMP_atom.new_CHARMMAtom(*args)
8815 try: self.this.append(this)
8816 except: self.this = this
8817 def decorate_particle(*args):
8818 """decorate_particle(Particle p) -> CHARMMAtom"""
8819 return _IMP_atom.CHARMMAtom_decorate_particle(*args)
8821 if _newclass:decorate_particle = staticmethod(decorate_particle)
8822 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
8823 def show(self, *args):
8825 show(CHARMMAtom self, _ostream out=std::cout)
8826 show(CHARMMAtom self)
8828 return _IMP_atom.CHARMMAtom_show(self, *args)
8830 def setup_particle(*args):
8832 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
8833 setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
8835 return _IMP_atom.CHARMMAtom_setup_particle(*args)
8837 if _newclass:setup_particle = staticmethod(setup_particle)
8838 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
8839 def get_charmm_type(self):
8840 """get_charmm_type(CHARMMAtom self) -> IMP::String"""
8841 return _IMP_atom.CHARMMAtom_get_charmm_type(self)
8843 def set_charmm_type(self, *args):
8844 """set_charmm_type(CHARMMAtom self, IMP::String t)"""
8845 return _IMP_atom.CHARMMAtom_set_charmm_type(self, *args)
8847 def get_is_setup(*args):
8849 get_is_setup(_ParticleAdaptor p) -> bool
8850 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
8852 return _IMP_atom.CHARMMAtom_get_is_setup(*args)
8854 if _newclass:get_is_setup = staticmethod(get_is_setup)
8855 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
8856 def get_charmm_type_key():
8857 """get_charmm_type_key() -> StringKey"""
8858 return _IMP_atom.CHARMMAtom_get_charmm_type_key()
8860 if _newclass:get_charmm_type_key = staticmethod(get_charmm_type_key)
8861 __swig_getmethods__[
"get_charmm_type_key"] =
lambda x: get_charmm_type_key
8862 def add_attribute(self, *args):
8864 add_attribute(CHARMMAtom self, FloatKey k, IMP::Float v, bool opt)
8865 add_attribute(CHARMMAtom self, FloatKey a0, IMP::Float a1)
8866 add_attribute(CHARMMAtom self, IntKey a0, IMP::Int a1)
8867 add_attribute(CHARMMAtom self, StringKey a0, IMP::String a1)
8868 add_attribute(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
8869 add_attribute(CHARMMAtom self, ObjectKey a0, Object a1)
8871 return _IMP_atom.CHARMMAtom_add_attribute(self, *args)
8873 def get_value(self, *args):
8875 get_value(CHARMMAtom self, FloatKey a0) -> IMP::Float
8876 get_value(CHARMMAtom self, IntKey a0) -> IMP::Int
8877 get_value(CHARMMAtom self, StringKey a0) -> IMP::String
8878 get_value(CHARMMAtom self, ParticleIndexKey a0) -> Particle
8879 get_value(CHARMMAtom self, ObjectKey a0) -> Object
8881 return _IMP_atom.CHARMMAtom_get_value(self, *args)
8883 def set_value(self, *args):
8885 set_value(CHARMMAtom self, FloatKey a0, IMP::Float a1)
8886 set_value(CHARMMAtom self, IntKey a0, IMP::Int a1)
8887 set_value(CHARMMAtom self, StringKey a0, IMP::String a1)
8888 set_value(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
8889 set_value(CHARMMAtom self, ObjectKey a0, Object a1)
8891 return _IMP_atom.CHARMMAtom_set_value(self, *args)
8893 def remove_attribute(self, *args):
8895 remove_attribute(CHARMMAtom self, FloatKey a0)
8896 remove_attribute(CHARMMAtom self, IntKey a0)
8897 remove_attribute(CHARMMAtom self, StringKey a0)
8898 remove_attribute(CHARMMAtom self, ParticleIndexKey a0)
8899 remove_attribute(CHARMMAtom self, ObjectKey a0)
8901 return _IMP_atom.CHARMMAtom_remove_attribute(self, *args)
8903 def has_attribute(self, *args):
8905 has_attribute(CHARMMAtom self, FloatKey a0) -> bool
8906 has_attribute(CHARMMAtom self, IntKey a0) -> bool
8907 has_attribute(CHARMMAtom self, StringKey a0) -> bool
8908 has_attribute(CHARMMAtom self, ParticleIndexKey a0) -> bool
8909 has_attribute(CHARMMAtom self, ObjectKey a0) -> bool
8911 return _IMP_atom.CHARMMAtom_has_attribute(self, *args)
8913 def get_derivative(self, *args):
8914 """get_derivative(CHARMMAtom self, FloatKey a0) -> double"""
8915 return _IMP_atom.CHARMMAtom_get_derivative(self, *args)
8918 """get_name(CHARMMAtom self) -> std::string"""
8919 return _IMP_atom.CHARMMAtom_get_name(self)
8921 def clear_caches(self):
8922 """clear_caches(CHARMMAtom self)"""
8923 return _IMP_atom.CHARMMAtom_clear_caches(self)
8925 def set_name(self, *args):
8926 """set_name(CHARMMAtom self, std::string a0)"""
8927 return _IMP_atom.CHARMMAtom_set_name(self, *args)
8930 """set_check_level(CHARMMAtom self, IMP::base::CheckLevel a0)"""
8931 return _IMP_atom.CHARMMAtom_set_check_level(self, *args)
8933 def add_to_derivative(self, *args):
8934 """add_to_derivative(CHARMMAtom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
8935 return _IMP_atom.CHARMMAtom_add_to_derivative(self, *args)
8937 def set_is_optimized(self, *args):
8938 """set_is_optimized(CHARMMAtom self, FloatKey a0, bool a1)"""
8939 return _IMP_atom.CHARMMAtom_set_is_optimized(self, *args)
8941 def get_is_optimized(self, *args):
8942 """get_is_optimized(CHARMMAtom self, FloatKey a0) -> bool"""
8943 return _IMP_atom.CHARMMAtom_get_is_optimized(self, *args)
8946 """get_check_level(CHARMMAtom self) -> IMP::base::CheckLevel"""
8947 return _IMP_atom.CHARMMAtom_get_check_level(self)
8949 def __eq__(self, *args):
8951 __eq__(CHARMMAtom self, CHARMMAtom o) -> bool
8952 __eq__(CHARMMAtom self, Particle d) -> bool
8954 return _IMP_atom.CHARMMAtom___eq__(self, *args)
8956 def __ne__(self, *args):
8958 __ne__(CHARMMAtom self, CHARMMAtom o) -> bool
8959 __ne__(CHARMMAtom self, Particle d) -> bool
8961 return _IMP_atom.CHARMMAtom___ne__(self, *args)
8963 def __le__(self, *args):
8965 __le__(CHARMMAtom self, CHARMMAtom o) -> bool
8966 __le__(CHARMMAtom self, Particle d) -> bool
8968 return _IMP_atom.CHARMMAtom___le__(self, *args)
8970 def __lt__(self, *args):
8972 __lt__(CHARMMAtom self, CHARMMAtom o) -> bool
8973 __lt__(CHARMMAtom self, Particle d) -> bool
8975 return _IMP_atom.CHARMMAtom___lt__(self, *args)
8977 def __ge__(self, *args):
8979 __ge__(CHARMMAtom self, CHARMMAtom o) -> bool
8980 __ge__(CHARMMAtom self, Particle d) -> bool
8982 return _IMP_atom.CHARMMAtom___ge__(self, *args)
8984 def __gt__(self, *args):
8986 __gt__(CHARMMAtom self, CHARMMAtom o) -> bool
8987 __gt__(CHARMMAtom self, Particle d) -> bool
8989 return _IMP_atom.CHARMMAtom___gt__(self, *args)
8992 """__str__(CHARMMAtom self) -> std::string"""
8993 return _IMP_atom.CHARMMAtom___str__(self)
8996 """__repr__(CHARMMAtom self) -> std::string"""
8997 return _IMP_atom.CHARMMAtom___repr__(self)
8999 __swig_destroy__ = _IMP_atom.delete_CHARMMAtom
9000 __del__ =
lambda self :
None;
9001 CHARMMAtom_swigregister = _IMP_atom.CHARMMAtom_swigregister
9002 CHARMMAtom_swigregister(CHARMMAtom)
9004 def CHARMMAtom_decorate_particle(*args):
9005 """CHARMMAtom_decorate_particle(Particle p) -> CHARMMAtom"""
9006 return _IMP_atom.CHARMMAtom_decorate_particle(*args)
9008 def CHARMMAtom_setup_particle(*args):
9010 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
9011 CHARMMAtom_setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
9013 return _IMP_atom.CHARMMAtom_setup_particle(*args)
9015 def CHARMMAtom_get_is_setup(*args):
9017 get_is_setup(_ParticleAdaptor p) -> bool
9018 CHARMMAtom_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
9020 return _IMP_atom.CHARMMAtom_get_is_setup(*args)
9022 def CHARMMAtom_get_charmm_type_key():
9023 """CHARMMAtom_get_charmm_type_key() -> StringKey"""
9024 return _IMP_atom.CHARMMAtom_get_charmm_type_key()
9028 """get_charmm_untyped_atoms(Hierarchy hierarchy) -> IMP::atom::Atoms"""
9029 return _IMP_atom.get_charmm_untyped_atoms(*args)
9032 """remove_charmm_untyped_atoms(Hierarchy hierarchy)"""
9033 return _IMP_atom.remove_charmm_untyped_atoms(*args)
9034 class CHARMMBondParameters(_object):
9035 """Proxy of C++ IMP::atom::CHARMMBondParameters class"""
9036 __swig_setmethods__ = {}
9037 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMBondParameters, name, value)
9038 __swig_getmethods__ = {}
9039 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMBondParameters, name)
9040 __swig_setmethods__[
"force_constant"] = _IMP_atom.CHARMMBondParameters_force_constant_set
9041 __swig_getmethods__[
"force_constant"] = _IMP_atom.CHARMMBondParameters_force_constant_get
9042 if _newclass:force_constant = _swig_property(_IMP_atom.CHARMMBondParameters_force_constant_get, _IMP_atom.CHARMMBondParameters_force_constant_set)
9043 __swig_setmethods__[
"ideal"] = _IMP_atom.CHARMMBondParameters_ideal_set
9044 __swig_getmethods__[
"ideal"] = _IMP_atom.CHARMMBondParameters_ideal_get
9045 if _newclass:ideal = _swig_property(_IMP_atom.CHARMMBondParameters_ideal_get, _IMP_atom.CHARMMBondParameters_ideal_set)
9047 """__init__(IMP::atom::CHARMMBondParameters self) -> CHARMMBondParameters"""
9048 this = _IMP_atom.new_CHARMMBondParameters()
9049 try: self.this.append(this)
9050 except: self.this = this
9051 def show(self, *args):
9053 show(CHARMMBondParameters self, _ostream out=std::cout)
9054 show(CHARMMBondParameters self)
9056 return _IMP_atom.CHARMMBondParameters_show(self, *args)
9059 """__str__(CHARMMBondParameters self) -> std::string"""
9060 return _IMP_atom.CHARMMBondParameters___str__(self)
9063 """__repr__(CHARMMBondParameters self) -> std::string"""
9064 return _IMP_atom.CHARMMBondParameters___repr__(self)
9066 __swig_destroy__ = _IMP_atom.delete_CHARMMBondParameters
9067 __del__ =
lambda self :
None;
9068 CHARMMBondParameters_swigregister = _IMP_atom.CHARMMBondParameters_swigregister
9069 CHARMMBondParameters_swigregister(CHARMMBondParameters)
9071 class CHARMMDihedralParameters(_object):
9072 """Proxy of C++ IMP::atom::CHARMMDihedralParameters class"""
9073 __swig_setmethods__ = {}
9074 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMDihedralParameters, name, value)
9075 __swig_getmethods__ = {}
9076 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMDihedralParameters, name)
9077 __swig_setmethods__[
"force_constant"] = _IMP_atom.CHARMMDihedralParameters_force_constant_set
9078 __swig_getmethods__[
"force_constant"] = _IMP_atom.CHARMMDihedralParameters_force_constant_get
9079 if _newclass:force_constant = _swig_property(_IMP_atom.CHARMMDihedralParameters_force_constant_get, _IMP_atom.CHARMMDihedralParameters_force_constant_set)
9080 __swig_setmethods__[
"multiplicity"] = _IMP_atom.CHARMMDihedralParameters_multiplicity_set
9081 __swig_getmethods__[
"multiplicity"] = _IMP_atom.CHARMMDihedralParameters_multiplicity_get
9082 if _newclass:multiplicity = _swig_property(_IMP_atom.CHARMMDihedralParameters_multiplicity_get, _IMP_atom.CHARMMDihedralParameters_multiplicity_set)
9083 __swig_setmethods__[
"ideal"] = _IMP_atom.CHARMMDihedralParameters_ideal_set
9084 __swig_getmethods__[
"ideal"] = _IMP_atom.CHARMMDihedralParameters_ideal_get
9085 if _newclass:ideal = _swig_property(_IMP_atom.CHARMMDihedralParameters_ideal_get, _IMP_atom.CHARMMDihedralParameters_ideal_set)
9087 """__init__(IMP::atom::CHARMMDihedralParameters self) -> CHARMMDihedralParameters"""
9088 this = _IMP_atom.new_CHARMMDihedralParameters()
9089 try: self.this.append(this)
9090 except: self.this = this
9091 def show(self, *args):
9093 show(CHARMMDihedralParameters self, _ostream out=std::cout)
9094 show(CHARMMDihedralParameters self)
9096 return _IMP_atom.CHARMMDihedralParameters_show(self, *args)
9099 """__str__(CHARMMDihedralParameters self) -> std::string"""
9100 return _IMP_atom.CHARMMDihedralParameters___str__(self)
9103 """__repr__(CHARMMDihedralParameters self) -> std::string"""
9104 return _IMP_atom.CHARMMDihedralParameters___repr__(self)
9106 __swig_destroy__ = _IMP_atom.delete_CHARMMDihedralParameters
9107 __del__ =
lambda self :
None;
9108 CHARMMDihedralParameters_swigregister = _IMP_atom.CHARMMDihedralParameters_swigregister
9109 CHARMMDihedralParameters_swigregister(CHARMMDihedralParameters)
9111 class CHARMMParameters(ForceFieldParameters):
9112 """Proxy of C++ IMP::atom::CHARMMParameters class"""
9113 __swig_setmethods__ = {}
9114 for _s
in [ForceFieldParameters]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9115 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMParameters, name, value)
9116 __swig_getmethods__ = {}
9117 for _s
in [ForceFieldParameters]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9118 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMParameters, name)
9119 def __init__(self, *args):
9121 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name=IMP::base::TextInput(), bool translate_names_to_pdb=False) -> CHARMMParameters
9122 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name=IMP::base::TextInput()) -> CHARMMParameters
9123 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name) -> CHARMMParameters
9125 this = _IMP_atom.new_CHARMMParameters(*args)
9126 try: self.this.append(this)
9127 except: self.this = this
9128 def add_residue_topology(self, *args):
9129 """add_residue_topology(CHARMMParameters self, CHARMMIdealResidueTopology res)"""
9130 return _IMP_atom.CHARMMParameters_add_residue_topology(self, *args)
9132 def get_residue_topology(self, *args):
9133 """get_residue_topology(CHARMMParameters self, ResidueType type) -> CHARMMIdealResidueTopology"""
9134 return _IMP_atom.CHARMMParameters_get_residue_topology(self, *args)
9136 def add_patch(self, *args):
9137 """add_patch(CHARMMParameters self, CHARMMPatch patch)"""
9138 return _IMP_atom.CHARMMParameters_add_patch(self, *args)
9140 def get_patch(self, *args):
9141 """get_patch(CHARMMParameters self, std::string name) -> CHARMMPatch"""
9142 return _IMP_atom.CHARMMParameters_get_patch(self, *args)
9144 def create_topology(self, *args):
9145 """create_topology(CHARMMParameters self, Hierarchy hierarchy) -> CHARMMTopology"""
9146 return _IMP_atom.CHARMMParameters_create_topology(self, *args)
9148 def get_bond_parameters(self, *args):
9149 """get_bond_parameters(CHARMMParameters self, std::string type1, std::string type2) -> CHARMMBondParameters"""
9150 return _IMP_atom.CHARMMParameters_get_bond_parameters(self, *args)
9152 def get_angle_parameters(self, *args):
9153 """get_angle_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3) -> CHARMMBondParameters"""
9154 return _IMP_atom.CHARMMParameters_get_angle_parameters(self, *args)
9156 def get_dihedral_parameters(self, *args):
9157 """get_dihedral_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> IMP::atom::CHARMMDihedralParametersList"""
9158 return _IMP_atom.CHARMMParameters_get_dihedral_parameters(self, *args)
9160 def get_improper_parameters(self, *args):
9161 """get_improper_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> CHARMMDihedralParameters"""
9162 return _IMP_atom.CHARMMParameters_get_improper_parameters(self, *args)
9164 def create_angles(self, *args):
9165 """create_angles(CHARMMParameters self, IMP::kernel::Particles bonds) -> IMP::kernel::Particles"""
9166 return _IMP_atom.CHARMMParameters_create_angles(self, *args)
9168 def create_dihedrals(self, *args):
9169 """create_dihedrals(CHARMMParameters self, IMP::kernel::Particles bonds) -> IMP::kernel::Particles"""
9170 return _IMP_atom.CHARMMParameters_create_dihedrals(self, *args)
9172 def get_version_info(self):
9173 """get_version_info(CHARMMParameters self) -> VersionInfo"""
9174 return _IMP_atom.CHARMMParameters_get_version_info(self)
9176 def do_show(self, *args):
9177 """do_show(CHARMMParameters self, _ostream out)"""
9178 return _IMP_atom.CHARMMParameters_do_show(self, *args)
9180 __swig_destroy__ = _IMP_atom.delete_CHARMMParameters
9181 __del__ =
lambda self :
None;
9183 """__str__(CHARMMParameters self) -> std::string"""
9184 return _IMP_atom.CHARMMParameters___str__(self)
9187 """__repr__(CHARMMParameters self) -> std::string"""
9188 return _IMP_atom.CHARMMParameters___repr__(self)
9191 return _object_cast_to_CHARMMParameters(o)
9192 get_from = staticmethod(get_from)
9194 CHARMMParameters_swigregister = _IMP_atom.CHARMMParameters_swigregister
9195 CHARMMParameters_swigregister(CHARMMParameters)
9199 """get_heavy_atom_CHARMM_parameters() -> CHARMMParameters"""
9200 return _IMP_atom.get_heavy_atom_CHARMM_parameters()
9203 """get_all_atom_CHARMM_parameters() -> CHARMMParameters"""
9204 return _IMP_atom.get_all_atom_CHARMM_parameters()
9206 """Proxy of C++ IMP::atom::CHARMMSegmentTopology class"""
9207 __swig_setmethods__ = {}
9208 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9209 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMSegmentTopology, name, value)
9210 __swig_getmethods__ = {}
9211 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9212 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMSegmentTopology, name)
9213 def remove_residue(self, *args):
9214 """remove_residue(CHARMMSegmentTopology self, CHARMMResidueTopology d)"""
9215 return _IMP_atom.CHARMMSegmentTopology_remove_residue(self, *args)
9217 def remove_residues(self, *args):
9218 """remove_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & d)"""
9219 return _IMP_atom.CHARMMSegmentTopology_remove_residues(self, *args)
9221 def set_residues(self, *args):
9222 """set_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & ps)"""
9223 return _IMP_atom.CHARMMSegmentTopology_set_residues(self, *args)
9225 def set_residues_order(self, *args):
9226 """set_residues_order(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
9227 return _IMP_atom.CHARMMSegmentTopology_set_residues_order(self, *args)
9229 def add_residue(self, *args):
9230 """add_residue(CHARMMSegmentTopology self, CHARMMResidueTopology obj) -> unsigned int"""
9231 return _IMP_atom.CHARMMSegmentTopology_add_residue(self, *args)
9233 def add_residues(self, *args):
9234 """add_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
9235 return _IMP_atom.CHARMMSegmentTopology_add_residues(self, *args)
9237 def clear_residues(self):
9238 """clear_residues(CHARMMSegmentTopology self)"""
9239 return _IMP_atom.CHARMMSegmentTopology_clear_residues(self)
9241 def get_number_of_residues(self):
9242 """get_number_of_residues(CHARMMSegmentTopology self) -> unsigned int"""
9243 return _IMP_atom.CHARMMSegmentTopology_get_number_of_residues(self)
9245 def get_has_residues(self):
9246 """get_has_residues(CHARMMSegmentTopology self) -> bool"""
9247 return _IMP_atom.CHARMMSegmentTopology_get_has_residues(self)
9250 """get_residue(CHARMMSegmentTopology self, unsigned int i) -> CHARMMResidueTopology"""
9251 return _IMP_atom.CHARMMSegmentTopology_get_residue(self, *args)
9253 def get_residues(self):
9254 """get_residues(CHARMMSegmentTopology self) -> IMP::atom::CHARMMResidueTopologies"""
9255 return _IMP_atom.CHARMMSegmentTopology_get_residues(self)
9257 def reserve_residues(self, *args):
9258 """reserve_residues(CHARMMSegmentTopology self, unsigned int sz)"""
9259 return _IMP_atom.CHARMMSegmentTopology_reserve_residues(self, *args)
9261 def get_version_info(self):
9262 """get_version_info(CHARMMSegmentTopology self) -> VersionInfo"""
9263 return _IMP_atom.CHARMMSegmentTopology_get_version_info(self)
9265 def __init__(self, name="CHARMM segment topology %1%"):
9267 __init__(IMP::atom::CHARMMSegmentTopology self, std::string name="CHARMM segment topology %1%") -> CHARMMSegmentTopology
9268 __init__(IMP::atom::CHARMMSegmentTopology self) -> CHARMMSegmentTopology
9270 this = _IMP_atom.new_CHARMMSegmentTopology(name)
9271 try: self.this.append(this)
9272 except: self.this = this
9273 def apply_default_patches(self, *args):
9274 """apply_default_patches(CHARMMSegmentTopology self, CHARMMParameters ff)"""
9275 return _IMP_atom.CHARMMSegmentTopology_apply_default_patches(self, *args)
9278 """__str__(CHARMMSegmentTopology self) -> std::string"""
9279 return _IMP_atom.CHARMMSegmentTopology___str__(self)
9282 """__repr__(CHARMMSegmentTopology self) -> std::string"""
9283 return _IMP_atom.CHARMMSegmentTopology___repr__(self)
9286 return _object_cast_to_CHARMMSegmentTopology(o)
9287 get_from = staticmethod(get_from)
9289 CHARMMSegmentTopology_swigregister = _IMP_atom.CHARMMSegmentTopology_swigregister
9290 CHARMMSegmentTopology_swigregister(CHARMMSegmentTopology)
9293 """Proxy of C++ IMP::atom::CHARMMTopology class"""
9294 __swig_setmethods__ = {}
9295 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9296 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMTopology, name, value)
9297 __swig_getmethods__ = {}
9298 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9299 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMTopology, name)
9300 def __init__(self, *args):
9302 __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field, std::string name="CHARMM topology %1%") -> CHARMMTopology
9303 __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field) -> CHARMMTopology
9305 this = _IMP_atom.new_CHARMMTopology(*args)
9306 try: self.this.append(this)
9307 except: self.this = this
9308 def get_parameters(self):
9309 """get_parameters(CHARMMTopology self) -> CHARMMParameters"""
9310 return _IMP_atom.CHARMMTopology_get_parameters(self)
9312 def add_sequence(self, *args):
9313 """add_sequence(CHARMMTopology self, std::string sequence)"""
9314 return _IMP_atom.CHARMMTopology_add_sequence(self, *args)
9316 def apply_default_patches(self):
9317 """apply_default_patches(CHARMMTopology self)"""
9318 return _IMP_atom.CHARMMTopology_apply_default_patches(self)
9320 def create_hierarchy(self, *args):
9321 """create_hierarchy(CHARMMTopology self, Model model) -> Hierarchy"""
9322 return _IMP_atom.CHARMMTopology_create_hierarchy(self, *args)
9324 def add_atom_types(self, *args):
9325 """add_atom_types(CHARMMTopology self, Hierarchy hierarchy)"""
9326 return _IMP_atom.CHARMMTopology_add_atom_types(self, *args)
9328 def add_coordinates(self, *args):
9329 """add_coordinates(CHARMMTopology self, Hierarchy hierarchy)"""
9330 return _IMP_atom.CHARMMTopology_add_coordinates(self, *args)
9332 def add_missing_atoms(self, *args):
9333 """add_missing_atoms(CHARMMTopology self, Hierarchy hierarchy)"""
9334 return _IMP_atom.CHARMMTopology_add_missing_atoms(self, *args)
9336 def setup_hierarchy(self, *args):
9337 """setup_hierarchy(CHARMMTopology self, Hierarchy hierarchy)"""
9338 return _IMP_atom.CHARMMTopology_setup_hierarchy(self, *args)
9340 def add_charges(self, *args):
9341 """add_charges(CHARMMTopology self, Hierarchy hierarchy)"""
9342 return _IMP_atom.CHARMMTopology_add_charges(self, *args)
9345 """add_bonds(CHARMMTopology self, Hierarchy hierarchy) -> IMP::kernel::Particles"""
9346 return _IMP_atom.CHARMMTopology_add_bonds(self, *args)
9348 def add_dihedrals(self, *args):
9349 """add_dihedrals(CHARMMTopology self, Hierarchy hierarchy) -> IMP::kernel::Particles"""
9350 return _IMP_atom.CHARMMTopology_add_dihedrals(self, *args)
9352 def add_impropers(self, *args):
9353 """add_impropers(CHARMMTopology self, Hierarchy hierarchy) -> IMP::kernel::Particles"""
9354 return _IMP_atom.CHARMMTopology_add_impropers(self, *args)
9356 def remove_segment(self, *args):
9357 """remove_segment(CHARMMTopology self, CHARMMSegmentTopology d)"""
9358 return _IMP_atom.CHARMMTopology_remove_segment(self, *args)
9360 def remove_segments(self, *args):
9361 """remove_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & d)"""
9362 return _IMP_atom.CHARMMTopology_remove_segments(self, *args)
9364 def set_segments(self, *args):
9365 """set_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & ps)"""
9366 return _IMP_atom.CHARMMTopology_set_segments(self, *args)
9368 def set_segments_order(self, *args):
9369 """set_segments_order(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
9370 return _IMP_atom.CHARMMTopology_set_segments_order(self, *args)
9372 def add_segment(self, *args):
9373 """add_segment(CHARMMTopology self, CHARMMSegmentTopology obj) -> unsigned int"""
9374 return _IMP_atom.CHARMMTopology_add_segment(self, *args)
9376 def add_segments(self, *args):
9377 """add_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
9378 return _IMP_atom.CHARMMTopology_add_segments(self, *args)
9380 def clear_segments(self):
9381 """clear_segments(CHARMMTopology self)"""
9382 return _IMP_atom.CHARMMTopology_clear_segments(self)
9384 def get_number_of_segments(self):
9385 """get_number_of_segments(CHARMMTopology self) -> unsigned int"""
9386 return _IMP_atom.CHARMMTopology_get_number_of_segments(self)
9388 def get_has_segments(self):
9389 """get_has_segments(CHARMMTopology self) -> bool"""
9390 return _IMP_atom.CHARMMTopology_get_has_segments(self)
9393 """get_segment(CHARMMTopology self, unsigned int i) -> CHARMMSegmentTopology"""
9394 return _IMP_atom.CHARMMTopology_get_segment(self, *args)
9396 def get_segments(self):
9397 """get_segments(CHARMMTopology self) -> IMP::atom::CHARMMSegmentTopologies"""
9398 return _IMP_atom.CHARMMTopology_get_segments(self)
9400 def reserve_segments(self, *args):
9401 """reserve_segments(CHARMMTopology self, unsigned int sz)"""
9402 return _IMP_atom.CHARMMTopology_reserve_segments(self, *args)
9404 def get_version_info(self):
9405 """get_version_info(CHARMMTopology self) -> VersionInfo"""
9406 return _IMP_atom.CHARMMTopology_get_version_info(self)
9409 """__str__(CHARMMTopology self) -> std::string"""
9410 return _IMP_atom.CHARMMTopology___str__(self)
9413 """__repr__(CHARMMTopology self) -> std::string"""
9414 return _IMP_atom.CHARMMTopology___repr__(self)
9417 return _object_cast_to_CHARMMTopology(o)
9418 get_from = staticmethod(get_from)
9420 CHARMMTopology_swigregister = _IMP_atom.CHARMMTopology_swigregister
9421 CHARMMTopology_swigregister(CHARMMTopology)
9424 """Proxy of C++ IMP::atom::CHARMMStereochemistryRestraint class"""
9425 __swig_setmethods__ = {}
9426 for _s
in [
IMP.kernel.Restraint]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9427 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMStereochemistryRestraint, name, value)
9428 __swig_getmethods__ = {}
9429 for _s
in [
IMP.kernel.Restraint]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9430 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMStereochemistryRestraint, name)
9431 def __init__(self, *args):
9432 """__init__(IMP::atom::CHARMMStereochemistryRestraint self, Hierarchy h, CHARMMTopology topology) -> CHARMMStereochemistryRestraint"""
9433 this = _IMP_atom.new_CHARMMStereochemistryRestraint(*args)
9434 try: self.this.append(this)
9435 except: self.this = this
9436 def get_pair_filter(self):
9437 """get_pair_filter(CHARMMStereochemistryRestraint self) -> StereochemistryPairFilter"""
9438 return _IMP_atom.CHARMMStereochemistryRestraint_get_pair_filter(self)
9440 def do_get_inputs(self):
9441 """do_get_inputs(CHARMMStereochemistryRestraint self) -> IMP::kernel::ModelObjectsTemp"""
9442 return _IMP_atom.CHARMMStereochemistryRestraint_do_get_inputs(self)
9444 def get_version_info(self):
9445 """get_version_info(CHARMMStereochemistryRestraint self) -> VersionInfo"""
9446 return _IMP_atom.CHARMMStereochemistryRestraint_get_version_info(self)
9449 """__str__(CHARMMStereochemistryRestraint self) -> std::string"""
9450 return _IMP_atom.CHARMMStereochemistryRestraint___str__(self)
9453 """__repr__(CHARMMStereochemistryRestraint self) -> std::string"""
9454 return _IMP_atom.CHARMMStereochemistryRestraint___repr__(self)
9457 return _object_cast_to_CHARMMStereochemistryRestraint(o)
9458 get_from = staticmethod(get_from)
9460 CHARMMStereochemistryRestraint_swigregister = _IMP_atom.CHARMMStereochemistryRestraint_swigregister
9461 CHARMMStereochemistryRestraint_swigregister(CHARMMStereochemistryRestraint)
9466 add_bonds(Hierarchy d, ForceFieldParameters ffp=IMP::atom::get_all_atom_CHARMM_parameters())
9467 add_bonds(Hierarchy d)
9469 return _IMP_atom.add_bonds(*args)
9473 add_radii(Hierarchy d, ForceFieldParameters ffp=IMP::atom::get_all_atom_CHARMM_parameters(),
9474 FloatKey radius_key=FloatKey("radius"))
9475 add_radii(Hierarchy d, ForceFieldParameters ffp=IMP::atom::get_all_atom_CHARMM_parameters())
9476 add_radii(Hierarchy d)
9478 return _IMP_atom.add_radii(*args)
9479 ALBER = _IMP_atom.ALBER
9480 HARPAZ = _IMP_atom.HARPAZ
9481 ANDERSSON = _IMP_atom.ANDERSSON
9482 TSAI = _IMP_atom.TSAI
9483 QUILLIN = _IMP_atom.QUILLIN
9484 SQUIRE = _IMP_atom.SQUIRE
9487 """get_protein_density_from_reference(IMP::atom::ProteinDensityReference densityReference) -> double"""
9488 return _IMP_atom.get_protein_density_from_reference(*args)
9492 get_volume_from_mass(double m, IMP::atom::ProteinDensityReference ref=ALBER) -> double
9493 get_volume_from_mass(double m) -> double
9495 return _IMP_atom.get_volume_from_mass(*args)
9499 get_mass_from_volume(double v, IMP::atom::ProteinDensityReference ref=ALBER) -> double
9500 get_mass_from_volume(double v) -> double
9502 return _IMP_atom.get_mass_from_volume(*args)
9505 """get_mass_from_number_of_residues(unsigned int num_aa) -> double"""
9506 return _IMP_atom.get_mass_from_number_of_residues(*args)
9509 """get_volume_from_residue_type(ResidueType rt) -> double"""
9510 return _IMP_atom.get_volume_from_residue_type(*args)
9513 """get_molarity(double n, double volume) -> double"""
9514 return _IMP_atom.get_molarity(*args)
9517 """get_kd(double na, double nb, double nab, double volume) -> double"""
9518 return _IMP_atom.get_kd(*args)
9521 """get_einstein_diffusion_coefficient(double r) -> double"""
9522 return _IMP_atom.get_einstein_diffusion_coefficient(*args)
9525 """get_einstein_rotational_diffusion_coefficient(double r) -> double"""
9526 return _IMP_atom.get_einstein_rotational_diffusion_coefficient(*args)
9530 get_diffusion_length(double D, double t) -> double
9531 get_diffusion_length(double D, double force, double t, double temp=273) -> double
9532 get_diffusion_length(double D, double force, double t) -> double
9534 return _IMP_atom.get_diffusion_length(*args)
9537 """get_diffusion_angle(double D, double dtfs) -> double"""
9538 return _IMP_atom.get_diffusion_angle(*args)
9541 """get_diffusion_coefficient(IMP::algebra::Vector3Ds const & displacements, double dt) -> double"""
9542 return _IMP_atom.get_diffusion_coefficient(*args)
9545 """get_rotational_diffusion_coefficient(IMP::algebra::Rotation3Ds const & displacements, double dt) -> double"""
9546 return _IMP_atom.get_rotational_diffusion_coefficient(*args)
9548 """Proxy of C++ IMP::atom::EzRestraint class"""
9549 __swig_setmethods__ = {}
9550 for _s
in [
IMP.kernel.Restraint]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9551 __setattr__ =
lambda self, name, value: _swig_setattr(self, EzRestraint, name, value)
9552 __swig_getmethods__ = {}
9553 for _s
in [
IMP.kernel.Restraint]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9554 __getattr__ =
lambda self, name: _swig_getattr(self, EzRestraint, name)
9555 def __init__(self, *args):
9556 """__init__(IMP::atom::EzRestraint self, IMP::kernel::Particles ps) -> EzRestraint"""
9557 this = _IMP_atom.new_EzRestraint(*args)
9558 try: self.this.append(this)
9559 except: self.this = this
9560 def get_version_info(self):
9561 """get_version_info(EzRestraint self) -> VersionInfo"""
9562 return _IMP_atom.EzRestraint_get_version_info(self)
9565 """__str__(EzRestraint self) -> std::string"""
9566 return _IMP_atom.EzRestraint___str__(self)
9569 """__repr__(EzRestraint self) -> std::string"""
9570 return _IMP_atom.EzRestraint___repr__(self)
9573 return _object_cast_to_EzRestraint(o)
9574 get_from = staticmethod(get_from)
9576 EzRestraint_swigregister = _IMP_atom.EzRestraint_swigregister
9577 EzRestraint_swigregister(EzRestraint)
9582 create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0,
9583 double volume=-1, bool ismol=True) -> Hierarchy
9584 create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0,
9585 double volume=-1) -> Hierarchy
9586 create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0) -> Hierarchy
9587 create_protein(Model m, std::string name, double target_radius, int number_of_residues) -> Hierarchy
9588 create_protein(Model m, std::string name, double target_radius, IMP::Ints const domain_boundaries) -> Hierarchy
9590 return _IMP_atom.create_protein(*args)
9594 create_simplified_along_backbone(Hierarchy input, int num_res, bool keep_detailed=False) -> Hierarchy
9595 create_simplified_along_backbone(Hierarchy input, int num_res) -> Hierarchy
9596 create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments, bool keep_detailed=False) -> Hierarchy
9597 create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments) -> Hierarchy
9599 return _IMP_atom.create_simplified_along_backbone(*args)
9602 """create_simplified_from_volume(Hierarchy h, double resolution) -> Hierarchy"""
9603 return _IMP_atom.create_simplified_from_volume(*args)
9606 """create_simplified_assembly_from_volume(Hierarchy h, double resolution) -> Hierarchy"""
9607 return _IMP_atom.create_simplified_assembly_from_volume(*args)
9609 def get_residue_indexes(*args):
9610 """get_residue_indexes(Hierarchy h) -> IMP::Ints"""
9611 return _IMP_atom.get_residue_indexes(*args)
9613 def get_residue_type(*args):
9615 get_residue_type(char c) -> ResidueType
9616 get_residue_type(Hierarchy h) -> ResidueType
9618 return _IMP_atom.get_residue_type(*args)
9621 """get_chain_id_char(Hierarchy h) -> char"""
9622 return _IMP_atom.get_chain_id_char(*args)
9624 def get_atom_type(*args):
9625 """get_atom_type(Hierarchy h) -> AtomType"""
9626 return _IMP_atom.get_atom_type(*args)
9628 def get_domain_name(*args):
9629 """get_domain_name(Hierarchy h) -> std::string"""
9630 return _IMP_atom.get_domain_name(*args)
9634 create_excluded_volume_restraint(IMP::atom::Selections const & s) -> Restraint
9635 create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs, double resolution=-1) -> Restraint
9636 create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs) -> Restraint
9638 return _IMP_atom.create_excluded_volume_restraint(*args)
9642 setup_as_approximation(Particle h, IMP::kernel::ParticlesTemp const & other, double resolution=-1)
9643 setup_as_approximation(Particle h, IMP::kernel::ParticlesTemp const & other)
9644 setup_as_approximation(Hierarchy h, double resolution=-1)
9645 setup_as_approximation(Hierarchy h)
9647 return _IMP_atom.setup_as_approximation(*args)
9648 class _HierarchyTreeVertexIndex(_object):
9649 """Proxy of C++ IMP::atom::HierarchyTreeVertexIndex class"""
9650 __swig_setmethods__ = {}
9651 __setattr__ =
lambda self, name, value: _swig_setattr(self, _HierarchyTreeVertexIndex, name, value)
9652 __swig_getmethods__ = {}
9653 __getattr__ =
lambda self, name: _swig_getattr(self, _HierarchyTreeVertexIndex, name)
9654 __repr__ = _swig_repr
9656 """__init__(IMP::atom::HierarchyTreeVertexIndex self) -> _HierarchyTreeVertexIndex"""
9657 this = _IMP_atom.new__HierarchyTreeVertexIndex()
9658 try: self.this.append(this)
9659 except: self.this = this
9660 __swig_destroy__ = _IMP_atom.delete__HierarchyTreeVertexIndex
9661 __del__ =
lambda self :
None;
9662 _HierarchyTreeVertexIndex_swigregister = _IMP_atom._HierarchyTreeVertexIndex_swigregister
9663 _HierarchyTreeVertexIndex_swigregister(_HierarchyTreeVertexIndex)
9666 def show_as_graphviz(*args):
9667 """show_as_graphviz(IMP::atom::HierarchyTree const & name, TextOutput out)"""
9668 return _IMP_atom.show_as_graphviz(*args)
9670 def get_vertex_index(*args):
9671 """get_vertex_index(IMP::atom::HierarchyTree const & g) -> _HierarchyTreeVertexIndex"""
9672 return _IMP_atom.get_vertex_index(*args)
9675 """get_hierarchy_tree(Hierarchy h) -> IMP::atom::HierarchyTree"""
9676 return _IMP_atom.get_hierarchy_tree(*args)
9678 """Proxy of C++ IMP::atom::HierarchyGeometry class"""
9679 __swig_setmethods__ = {}
9681 __setattr__ =
lambda self, name, value: _swig_setattr(self, HierarchyGeometry, name, value)
9682 __swig_getmethods__ = {}
9684 __getattr__ =
lambda self, name: _swig_getattr(self, HierarchyGeometry, name)
9685 def __init__(self, *args):
9687 __init__(IMP::atom::HierarchyGeometry self, Hierarchy d, double resolution=0) -> HierarchyGeometry
9688 __init__(IMP::atom::HierarchyGeometry self, Hierarchy d) -> HierarchyGeometry
9690 this = _IMP_atom.new_HierarchyGeometry(*args)
9691 try: self.this.append(this)
9692 except: self.this = this
9693 def get_version_info(self):
9694 """get_version_info(HierarchyGeometry self) -> VersionInfo"""
9695 return _IMP_atom.HierarchyGeometry_get_version_info(self)
9698 """__str__(HierarchyGeometry self) -> std::string"""
9699 return _IMP_atom.HierarchyGeometry___str__(self)
9702 """__repr__(HierarchyGeometry self) -> std::string"""
9703 return _IMP_atom.HierarchyGeometry___repr__(self)
9706 return _object_cast_to_HierarchyGeometry(o)
9707 get_from = staticmethod(get_from)
9709 HierarchyGeometry_swigregister = _IMP_atom.HierarchyGeometry_swigregister
9710 HierarchyGeometry_swigregister(HierarchyGeometry)
9713 """Proxy of C++ IMP::atom::HierarchiesGeometry class"""
9714 __swig_setmethods__ = {}
9716 __setattr__ =
lambda self, name, value: _swig_setattr(self, HierarchiesGeometry, name, value)
9717 __swig_getmethods__ = {}
9719 __getattr__ =
lambda self, name: _swig_getattr(self, HierarchiesGeometry, name)
9720 def __init__(self, *args):
9722 __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc, double resolution=-1) -> HierarchiesGeometry
9723 __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc) -> HierarchiesGeometry
9725 this = _IMP_atom.new_HierarchiesGeometry(*args)
9726 try: self.this.append(this)
9727 except: self.this = this
9728 def get_version_info(self):
9729 """get_version_info(HierarchiesGeometry self) -> VersionInfo"""
9730 return _IMP_atom.HierarchiesGeometry_get_version_info(self)
9733 """__str__(HierarchiesGeometry self) -> std::string"""
9734 return _IMP_atom.HierarchiesGeometry___str__(self)
9737 """__repr__(HierarchiesGeometry self) -> std::string"""
9738 return _IMP_atom.HierarchiesGeometry___repr__(self)
9741 return _object_cast_to_HierarchiesGeometry(o)
9742 get_from = staticmethod(get_from)
9744 HierarchiesGeometry_swigregister = _IMP_atom.HierarchiesGeometry_swigregister
9745 HierarchiesGeometry_swigregister(HierarchiesGeometry)
9750 transform(Hierarchy h, Transformation3D tr)
9751 transform(Hierarchy h, Transformation3D tr)
9753 return _IMP_atom.transform(*args)
9754 class DopePairScore(_ADopeBase):
9755 """Proxy of C++ IMP::atom::DopePairScore class"""
9756 __swig_setmethods__ = {}
9757 for _s
in [_ADopeBase]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9758 __setattr__ =
lambda self, name, value: _swig_setattr(self, DopePairScore, name, value)
9759 __swig_getmethods__ = {}
9760 for _s
in [_ADopeBase]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9761 __getattr__ =
lambda self, name: _swig_getattr(self, DopePairScore, name)
9762 def __init__(self, *args):
9764 __init__(IMP::atom::DopePairScore self, double threshold=std::numeric_limits< double >::max()) -> DopePairScore
9765 __init__(IMP::atom::DopePairScore self) -> DopePairScore
9766 __init__(IMP::atom::DopePairScore self, double threshold, TextInput data_file) -> DopePairScore
9768 this = _IMP_atom.new_DopePairScore(*args)
9769 try: self.this.append(this)
9770 except: self.this = this
9772 """__str__(DopePairScore self) -> std::string"""
9773 return _IMP_atom.DopePairScore___str__(self)
9776 """__repr__(DopePairScore self) -> std::string"""
9777 return _IMP_atom.DopePairScore___repr__(self)
9780 return _object_cast_to_DopePairScore(o)
9781 get_from = staticmethod(get_from)
9783 __swig_destroy__ = _IMP_atom.delete_DopePairScore
9784 __del__ =
lambda self :
None;
9785 DopePairScore_swigregister = _IMP_atom.DopePairScore_swigregister
9786 DopePairScore_swigregister(DopePairScore)
9790 """add_dope_score_data(Hierarchy h)"""
9791 return _IMP_atom.add_dope_score_data(*args)
9792 class OrientedSoapPairScore(_OrientedSoapBase):
9793 """Proxy of C++ IMP::atom::OrientedSoapPairScore class"""
9794 __swig_setmethods__ = {}
9795 for _s
in [_OrientedSoapBase]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9796 __setattr__ =
lambda self, name, value: _swig_setattr(self, OrientedSoapPairScore, name, value)
9797 __swig_getmethods__ = {}
9798 for _s
in [_OrientedSoapBase]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9799 __getattr__ =
lambda self, name: _swig_getattr(self, OrientedSoapPairScore, name)
9800 def __init__(self, *args):
9801 """__init__(IMP::atom::OrientedSoapPairScore self, std::string library) -> OrientedSoapPairScore"""
9802 this = _IMP_atom.new_OrientedSoapPairScore(*args)
9803 try: self.this.append(this)
9804 except: self.this = this
9805 def get_pair_filter(self):
9806 """get_pair_filter(OrientedSoapPairScore self) -> SoapPairFilter"""
9807 return _IMP_atom.OrientedSoapPairScore_get_pair_filter(self)
9810 """__str__(OrientedSoapPairScore self) -> std::string"""
9811 return _IMP_atom.OrientedSoapPairScore___str__(self)
9814 """__repr__(OrientedSoapPairScore self) -> std::string"""
9815 return _IMP_atom.OrientedSoapPairScore___repr__(self)
9818 return _object_cast_to_OrientedSoapPairScore(o)
9819 get_from = staticmethod(get_from)
9821 __swig_destroy__ = _IMP_atom.delete_OrientedSoapPairScore
9822 __del__ =
lambda self :
None;
9823 OrientedSoapPairScore_swigregister = _IMP_atom.OrientedSoapPairScore_swigregister
9824 OrientedSoapPairScore_swigregister(OrientedSoapPairScore)
9827 """Proxy of C++ IMP::atom::SameResiduePairFilter class"""
9828 __swig_setmethods__ = {}
9830 __setattr__ =
lambda self, name, value: _swig_setattr(self, SameResiduePairFilter, name, value)
9831 __swig_getmethods__ = {}
9833 __getattr__ =
lambda self, name: _swig_getattr(self, SameResiduePairFilter, name)
9835 """__init__(IMP::atom::SameResiduePairFilter self) -> SameResiduePairFilter"""
9836 this = _IMP_atom.new_SameResiduePairFilter()
9837 try: self.this.append(this)
9838 except: self.this = this
9839 def do_get_inputs(self, *args):
9840 """do_get_inputs(SameResiduePairFilter self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
9841 return _IMP_atom.SameResiduePairFilter_do_get_inputs(self, *args)
9843 def get_value(self, *args):
9845 get_value(SameResiduePairFilter self, IMP::kernel::ParticlePair const & a) -> int
9846 get_value(SameResiduePairFilter self, IMP::kernel::ParticlePairsTemp const & o) -> IMP::Ints
9848 return _IMP_atom.SameResiduePairFilter_get_value(self, *args)
9850 def get_value_index(self, *args):
9852 get_value_index(SameResiduePairFilter self, Model m, IMP::kernel::ParticleIndexPair const & p) -> int
9853 get_value_index(SameResiduePairFilter self, Model m, IMP::kernel::ParticleIndexPairs const & o) -> IMP::Ints
9855 return _IMP_atom.SameResiduePairFilter_get_value_index(self, *args)
9857 def get_version_info(self):
9858 """get_version_info(SameResiduePairFilter self) -> VersionInfo"""
9859 return _IMP_atom.SameResiduePairFilter_get_version_info(self)
9862 """__str__(SameResiduePairFilter self) -> std::string"""
9863 return _IMP_atom.SameResiduePairFilter___str__(self)
9866 """__repr__(SameResiduePairFilter self) -> std::string"""
9867 return _IMP_atom.SameResiduePairFilter___repr__(self)
9870 return _object_cast_to_SameResiduePairFilter(o)
9871 get_from = staticmethod(get_from)
9873 SameResiduePairFilter_swigregister = _IMP_atom.SameResiduePairFilter_swigregister
9874 SameResiduePairFilter_swigregister(SameResiduePairFilter)
9877 """Proxy of C++ IMP::atom::RemoveRigidMotionOptimizerState class"""
9878 __swig_setmethods__ = {}
9880 __setattr__ =
lambda self, name, value: _swig_setattr(self, RemoveRigidMotionOptimizerState, name, value)
9881 __swig_getmethods__ = {}
9883 __getattr__ =
lambda self, name: _swig_getattr(self, RemoveRigidMotionOptimizerState, name)
9884 def __init__(self, *args):
9885 """__init__(IMP::atom::RemoveRigidMotionOptimizerState self, Model m, _ParticleIndexesAdaptor pis) -> RemoveRigidMotionOptimizerState"""
9886 this = _IMP_atom.new_RemoveRigidMotionOptimizerState(*args)
9887 try: self.this.append(this)
9888 except: self.this = this
9889 def set_particles(self, *args):
9890 """set_particles(RemoveRigidMotionOptimizerState self, IMP::kernel::Particles const & pis)"""
9891 return _IMP_atom.RemoveRigidMotionOptimizerState_set_particles(self, *args)
9893 def remove_rigid_motion(self):
9894 """remove_rigid_motion(RemoveRigidMotionOptimizerState self)"""
9895 return _IMP_atom.RemoveRigidMotionOptimizerState_remove_rigid_motion(self)
9897 def get_version_info(self):
9898 """get_version_info(RemoveRigidMotionOptimizerState self) -> VersionInfo"""
9899 return _IMP_atom.RemoveRigidMotionOptimizerState_get_version_info(self)
9902 """__str__(RemoveRigidMotionOptimizerState self) -> std::string"""
9903 return _IMP_atom.RemoveRigidMotionOptimizerState___str__(self)
9906 """__repr__(RemoveRigidMotionOptimizerState self) -> std::string"""
9907 return _IMP_atom.RemoveRigidMotionOptimizerState___repr__(self)
9910 return _object_cast_to_RemoveRigidMotionOptimizerState(o)
9911 get_from = staticmethod(get_from)
9913 RemoveRigidMotionOptimizerState_swigregister = _IMP_atom.RemoveRigidMotionOptimizerState_swigregister
9914 RemoveRigidMotionOptimizerState_swigregister(RemoveRigidMotionOptimizerState)
9917 """Proxy of C++ IMP::atom::BerendsenThermostatOptimizerState class"""
9918 __swig_setmethods__ = {}
9920 __setattr__ =
lambda self, name, value: _swig_setattr(self, BerendsenThermostatOptimizerState, name, value)
9921 __swig_getmethods__ = {}
9923 __getattr__ =
lambda self, name: _swig_getattr(self, BerendsenThermostatOptimizerState, name)
9924 def __init__(self, *args):
9925 """__init__(IMP::atom::BerendsenThermostatOptimizerState self, IMP::kernel::Particles const & pis, double temperature, double tau) -> BerendsenThermostatOptimizerState"""
9926 this = _IMP_atom.new_BerendsenThermostatOptimizerState(*args)
9927 try: self.this.append(this)
9928 except: self.this = this
9929 def set_particles(self, *args):
9930 """set_particles(BerendsenThermostatOptimizerState self, IMP::kernel::Particles const & pis)"""
9931 return _IMP_atom.BerendsenThermostatOptimizerState_set_particles(self, *args)
9933 def get_temperature(self):
9934 """get_temperature(BerendsenThermostatOptimizerState self) -> double"""
9935 return _IMP_atom.BerendsenThermostatOptimizerState_get_temperature(self)
9938 """get_tau(BerendsenThermostatOptimizerState self) -> double"""
9939 return _IMP_atom.BerendsenThermostatOptimizerState_get_tau(self)
9941 def set_temperature(self, *args):
9942 """set_temperature(BerendsenThermostatOptimizerState self, double temperature)"""
9943 return _IMP_atom.BerendsenThermostatOptimizerState_set_temperature(self, *args)
9945 def set_tau(self, *args):
9946 """set_tau(BerendsenThermostatOptimizerState self, double tau)"""
9947 return _IMP_atom.BerendsenThermostatOptimizerState_set_tau(self, *args)
9949 def rescale_velocities(self):
9950 """rescale_velocities(BerendsenThermostatOptimizerState self)"""
9951 return _IMP_atom.BerendsenThermostatOptimizerState_rescale_velocities(self)
9953 def get_version_info(self):
9954 """get_version_info(BerendsenThermostatOptimizerState self) -> VersionInfo"""
9955 return _IMP_atom.BerendsenThermostatOptimizerState_get_version_info(self)
9958 """__str__(BerendsenThermostatOptimizerState self) -> std::string"""
9959 return _IMP_atom.BerendsenThermostatOptimizerState___str__(self)
9962 """__repr__(BerendsenThermostatOptimizerState self) -> std::string"""
9963 return _IMP_atom.BerendsenThermostatOptimizerState___repr__(self)
9966 return _object_cast_to_BerendsenThermostatOptimizerState(o)
9967 get_from = staticmethod(get_from)
9969 BerendsenThermostatOptimizerState_swigregister = _IMP_atom.BerendsenThermostatOptimizerState_swigregister
9970 BerendsenThermostatOptimizerState_swigregister(BerendsenThermostatOptimizerState)
9973 """Proxy of C++ IMP::atom::LangevinThermostatOptimizerState class"""
9974 __swig_setmethods__ = {}
9976 __setattr__ =
lambda self, name, value: _swig_setattr(self, LangevinThermostatOptimizerState, name, value)
9977 __swig_getmethods__ = {}
9979 __getattr__ =
lambda self, name: _swig_getattr(self, LangevinThermostatOptimizerState, name)
9980 def __init__(self, *args):
9981 """__init__(IMP::atom::LangevinThermostatOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature, double gamma) -> LangevinThermostatOptimizerState"""
9982 this = _IMP_atom.new_LangevinThermostatOptimizerState(*args)
9983 try: self.this.append(this)
9984 except: self.this = this
9985 def set_particles(self, *args):
9986 """set_particles(LangevinThermostatOptimizerState self, IMP::kernel::Particles const & pis)"""
9987 return _IMP_atom.LangevinThermostatOptimizerState_set_particles(self, *args)
9989 def get_temperature(self):
9990 """get_temperature(LangevinThermostatOptimizerState self) -> double"""
9991 return _IMP_atom.LangevinThermostatOptimizerState_get_temperature(self)
9993 def get_gamma(self):
9994 """get_gamma(LangevinThermostatOptimizerState self) -> double"""
9995 return _IMP_atom.LangevinThermostatOptimizerState_get_gamma(self)
9997 def set_temperature(self, *args):
9998 """set_temperature(LangevinThermostatOptimizerState self, double temperature)"""
9999 return _IMP_atom.LangevinThermostatOptimizerState_set_temperature(self, *args)
10001 def set_gamma(self, *args):
10002 """set_gamma(LangevinThermostatOptimizerState self, double gamma)"""
10003 return _IMP_atom.LangevinThermostatOptimizerState_set_gamma(self, *args)
10005 def rescale_velocities(self):
10006 """rescale_velocities(LangevinThermostatOptimizerState self)"""
10007 return _IMP_atom.LangevinThermostatOptimizerState_rescale_velocities(self)
10009 def get_version_info(self):
10010 """get_version_info(LangevinThermostatOptimizerState self) -> VersionInfo"""
10011 return _IMP_atom.LangevinThermostatOptimizerState_get_version_info(self)
10014 """__str__(LangevinThermostatOptimizerState self) -> std::string"""
10015 return _IMP_atom.LangevinThermostatOptimizerState___str__(self)
10017 def __repr__(self):
10018 """__repr__(LangevinThermostatOptimizerState self) -> std::string"""
10019 return _IMP_atom.LangevinThermostatOptimizerState___repr__(self)
10022 return _object_cast_to_LangevinThermostatOptimizerState(o)
10023 get_from = staticmethod(get_from)
10025 LangevinThermostatOptimizerState_swigregister = _IMP_atom.LangevinThermostatOptimizerState_swigregister
10026 LangevinThermostatOptimizerState_swigregister(LangevinThermostatOptimizerState)
10029 """Proxy of C++ IMP::atom::PDBSelector class"""
10030 __swig_setmethods__ = {}
10031 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10032 __setattr__ =
lambda self, name, value: _swig_setattr(self, PDBSelector, name, value)
10033 __swig_getmethods__ = {}
10034 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10035 __getattr__ =
lambda self, name: _swig_getattr(self, PDBSelector, name)
10036 def __init__(self, *args):
10037 """__init__(IMP::atom::PDBSelector self, std::string name) -> PDBSelector"""
10038 if self.__class__ == PDBSelector:
10042 this = _IMP_atom.new_PDBSelector(_self, *args)
10043 try: self.this.append(this)
10044 except: self.this = this
10045 if self.__class__ != PDBSelector:
10047 IMP.base._director_objects.register(self)
10051 def get_is_selected(self, *args):
10052 """get_is_selected(PDBSelector self, std::string const & pdb_line) -> bool"""
10053 return _IMP_atom.PDBSelector_get_is_selected(self, *args)
10055 __swig_destroy__ = _IMP_atom.delete_PDBSelector
10056 __del__ =
lambda self :
None;
10058 """__str__(PDBSelector self) -> std::string"""
10059 return _IMP_atom.PDBSelector___str__(self)
10061 def __repr__(self):
10062 """__repr__(PDBSelector self) -> std::string"""
10063 return _IMP_atom.PDBSelector___repr__(self)
10066 return _object_cast_to_PDBSelector(o)
10067 get_from = staticmethod(get_from)
10069 def get_type_name(self):
10070 return self.__class__.__name__
10071 def do_show(self, out):
10073 def get_version_info(self):
10074 if"IMP::atom" ==
"IMP":
10075 return VersionInfo(
"python",
"0")
10077 return IMP.VersionInfo(
"python",
"0")
10079 return _object_cast_to_PDBSelector(o)
10080 get_from = staticmethod(get_from)
10082 def __disown__(self):
10084 _IMP_atom.disown_PDBSelector(self)
10085 return weakref_proxy(self)
10086 PDBSelector_swigregister = _IMP_atom.PDBSelector_swigregister
10087 PDBSelector_swigregister(PDBSelector)
10089 class NonAlternativePDBSelector(PDBSelector):
10090 """Proxy of C++ IMP::atom::NonAlternativePDBSelector class"""
10091 __swig_setmethods__ = {}
10092 for _s
in [PDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10093 __setattr__ =
lambda self, name, value: _swig_setattr(self, NonAlternativePDBSelector, name, value)
10094 __swig_getmethods__ = {}
10095 for _s
in [PDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10096 __getattr__ =
lambda self, name: _swig_getattr(self, NonAlternativePDBSelector, name)
10097 def __init__(self, name="NonAlternativePDBSelector%1%"):
10099 __init__(IMP::atom::NonAlternativePDBSelector self, std::string name="NonAlternativePDBSelector%1%") -> NonAlternativePDBSelector
10100 __init__(IMP::atom::NonAlternativePDBSelector self) -> NonAlternativePDBSelector
10102 this = _IMP_atom.new_NonAlternativePDBSelector(name)
10103 try: self.this.append(this)
10104 except: self.this = this
10105 def get_version_info(self):
10106 """get_version_info(NonAlternativePDBSelector self) -> VersionInfo"""
10107 return _IMP_atom.NonAlternativePDBSelector_get_version_info(self)
10110 """__str__(NonAlternativePDBSelector self) -> std::string"""
10111 return _IMP_atom.NonAlternativePDBSelector___str__(self)
10113 def __repr__(self):
10114 """__repr__(NonAlternativePDBSelector self) -> std::string"""
10115 return _IMP_atom.NonAlternativePDBSelector___repr__(self)
10118 return _object_cast_to_NonAlternativePDBSelector(o)
10119 get_from = staticmethod(get_from)
10121 NonAlternativePDBSelector_swigregister = _IMP_atom.NonAlternativePDBSelector_swigregister
10122 NonAlternativePDBSelector_swigregister(NonAlternativePDBSelector)
10124 class ATOMPDBSelector(NonAlternativePDBSelector):
10125 """Proxy of C++ IMP::atom::ATOMPDBSelector class"""
10126 __swig_setmethods__ = {}
10127 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10128 __setattr__ =
lambda self, name, value: _swig_setattr(self, ATOMPDBSelector, name, value)
10129 __swig_getmethods__ = {}
10130 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10131 __getattr__ =
lambda self, name: _swig_getattr(self, ATOMPDBSelector, name)
10132 def __init__(self, name="ATOMPDBSelector%1%"):
10134 __init__(IMP::atom::ATOMPDBSelector self, std::string name="ATOMPDBSelector%1%") -> ATOMPDBSelector
10135 __init__(IMP::atom::ATOMPDBSelector self) -> ATOMPDBSelector
10137 this = _IMP_atom.new_ATOMPDBSelector(name)
10138 try: self.this.append(this)
10139 except: self.this = this
10141 """__str__(ATOMPDBSelector self) -> std::string"""
10142 return _IMP_atom.ATOMPDBSelector___str__(self)
10144 def __repr__(self):
10145 """__repr__(ATOMPDBSelector self) -> std::string"""
10146 return _IMP_atom.ATOMPDBSelector___repr__(self)
10149 return _object_cast_to_ATOMPDBSelector(o)
10150 get_from = staticmethod(get_from)
10152 ATOMPDBSelector_swigregister = _IMP_atom.ATOMPDBSelector_swigregister
10153 ATOMPDBSelector_swigregister(ATOMPDBSelector)
10155 class CAlphaPDBSelector(NonAlternativePDBSelector):
10156 """Proxy of C++ IMP::atom::CAlphaPDBSelector class"""
10157 __swig_setmethods__ = {}
10158 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10159 __setattr__ =
lambda self, name, value: _swig_setattr(self, CAlphaPDBSelector, name, value)
10160 __swig_getmethods__ = {}
10161 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10162 __getattr__ =
lambda self, name: _swig_getattr(self, CAlphaPDBSelector, name)
10163 def __init__(self, name="CAlphaPDBSelector%1%"):
10165 __init__(IMP::atom::CAlphaPDBSelector self, std::string name="CAlphaPDBSelector%1%") -> CAlphaPDBSelector
10166 __init__(IMP::atom::CAlphaPDBSelector self) -> CAlphaPDBSelector
10168 this = _IMP_atom.new_CAlphaPDBSelector(name)
10169 try: self.this.append(this)
10170 except: self.this = this
10172 """__str__(CAlphaPDBSelector self) -> std::string"""
10173 return _IMP_atom.CAlphaPDBSelector___str__(self)
10175 def __repr__(self):
10176 """__repr__(CAlphaPDBSelector self) -> std::string"""
10177 return _IMP_atom.CAlphaPDBSelector___repr__(self)
10180 return _object_cast_to_CAlphaPDBSelector(o)
10181 get_from = staticmethod(get_from)
10183 CAlphaPDBSelector_swigregister = _IMP_atom.CAlphaPDBSelector_swigregister
10184 CAlphaPDBSelector_swigregister(CAlphaPDBSelector)
10186 class CBetaPDBSelector(NonAlternativePDBSelector):
10187 """Proxy of C++ IMP::atom::CBetaPDBSelector class"""
10188 __swig_setmethods__ = {}
10189 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10190 __setattr__ =
lambda self, name, value: _swig_setattr(self, CBetaPDBSelector, name, value)
10191 __swig_getmethods__ = {}
10192 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10193 __getattr__ =
lambda self, name: _swig_getattr(self, CBetaPDBSelector, name)
10194 def __init__(self, name="CBetaPDBSelector%1%"):
10196 __init__(IMP::atom::CBetaPDBSelector self, std::string name="CBetaPDBSelector%1%") -> CBetaPDBSelector
10197 __init__(IMP::atom::CBetaPDBSelector self) -> CBetaPDBSelector
10199 this = _IMP_atom.new_CBetaPDBSelector(name)
10200 try: self.this.append(this)
10201 except: self.this = this
10203 """__str__(CBetaPDBSelector self) -> std::string"""
10204 return _IMP_atom.CBetaPDBSelector___str__(self)
10206 def __repr__(self):
10207 """__repr__(CBetaPDBSelector self) -> std::string"""
10208 return _IMP_atom.CBetaPDBSelector___repr__(self)
10211 return _object_cast_to_CBetaPDBSelector(o)
10212 get_from = staticmethod(get_from)
10214 CBetaPDBSelector_swigregister = _IMP_atom.CBetaPDBSelector_swigregister
10215 CBetaPDBSelector_swigregister(CBetaPDBSelector)
10217 class CPDBSelector(NonAlternativePDBSelector):
10218 """Proxy of C++ IMP::atom::CPDBSelector class"""
10219 __swig_setmethods__ = {}
10220 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10221 __setattr__ =
lambda self, name, value: _swig_setattr(self, CPDBSelector, name, value)
10222 __swig_getmethods__ = {}
10223 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10224 __getattr__ =
lambda self, name: _swig_getattr(self, CPDBSelector, name)
10225 def __init__(self, name="CPDBSelector%1%"):
10227 __init__(IMP::atom::CPDBSelector self, std::string name="CPDBSelector%1%") -> CPDBSelector
10228 __init__(IMP::atom::CPDBSelector self) -> CPDBSelector
10230 this = _IMP_atom.new_CPDBSelector(name)
10231 try: self.this.append(this)
10232 except: self.this = this
10234 """__str__(CPDBSelector self) -> std::string"""
10235 return _IMP_atom.CPDBSelector___str__(self)
10237 def __repr__(self):
10238 """__repr__(CPDBSelector self) -> std::string"""
10239 return _IMP_atom.CPDBSelector___repr__(self)
10242 return _object_cast_to_CPDBSelector(o)
10243 get_from = staticmethod(get_from)
10245 CPDBSelector_swigregister = _IMP_atom.CPDBSelector_swigregister
10246 CPDBSelector_swigregister(CPDBSelector)
10248 class NPDBSelector(NonAlternativePDBSelector):
10249 """Proxy of C++ IMP::atom::NPDBSelector class"""
10250 __swig_setmethods__ = {}
10251 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10252 __setattr__ =
lambda self, name, value: _swig_setattr(self, NPDBSelector, name, value)
10253 __swig_getmethods__ = {}
10254 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10255 __getattr__ =
lambda self, name: _swig_getattr(self, NPDBSelector, name)
10256 def __init__(self, name="NPDBSelector%1%"):
10258 __init__(IMP::atom::NPDBSelector self, std::string name="NPDBSelector%1%") -> NPDBSelector
10259 __init__(IMP::atom::NPDBSelector self) -> NPDBSelector
10261 this = _IMP_atom.new_NPDBSelector(name)
10262 try: self.this.append(this)
10263 except: self.this = this
10265 """__str__(NPDBSelector self) -> std::string"""
10266 return _IMP_atom.NPDBSelector___str__(self)
10268 def __repr__(self):
10269 """__repr__(NPDBSelector self) -> std::string"""
10270 return _IMP_atom.NPDBSelector___repr__(self)
10273 return _object_cast_to_NPDBSelector(o)
10274 get_from = staticmethod(get_from)
10276 NPDBSelector_swigregister = _IMP_atom.NPDBSelector_swigregister
10277 NPDBSelector_swigregister(NPDBSelector)
10279 class AllPDBSelector(PDBSelector):
10280 """Proxy of C++ IMP::atom::AllPDBSelector class"""
10281 __swig_setmethods__ = {}
10282 for _s
in [PDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10283 __setattr__ =
lambda self, name, value: _swig_setattr(self, AllPDBSelector, name, value)
10284 __swig_getmethods__ = {}
10285 for _s
in [PDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10286 __getattr__ =
lambda self, name: _swig_getattr(self, AllPDBSelector, name)
10287 def __init__(self, name="AllPDBSelector%1%"):
10289 __init__(IMP::atom::AllPDBSelector self, std::string name="AllPDBSelector%1%") -> AllPDBSelector
10290 __init__(IMP::atom::AllPDBSelector self) -> AllPDBSelector
10292 this = _IMP_atom.new_AllPDBSelector(name)
10293 try: self.this.append(this)
10294 except: self.this = this
10295 def get_version_info(self):
10296 """get_version_info(AllPDBSelector self) -> VersionInfo"""
10297 return _IMP_atom.AllPDBSelector_get_version_info(self)
10300 """__str__(AllPDBSelector self) -> std::string"""
10301 return _IMP_atom.AllPDBSelector___str__(self)
10303 def __repr__(self):
10304 """__repr__(AllPDBSelector self) -> std::string"""
10305 return _IMP_atom.AllPDBSelector___repr__(self)
10308 return _object_cast_to_AllPDBSelector(o)
10309 get_from = staticmethod(get_from)
10311 AllPDBSelector_swigregister = _IMP_atom.AllPDBSelector_swigregister
10312 AllPDBSelector_swigregister(AllPDBSelector)
10314 class ChainPDBSelector(NonAlternativePDBSelector):
10315 """Proxy of C++ IMP::atom::ChainPDBSelector class"""
10316 __swig_setmethods__ = {}
10317 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10318 __setattr__ =
lambda self, name, value: _swig_setattr(self, ChainPDBSelector, name, value)
10319 __swig_getmethods__ = {}
10320 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10321 __getattr__ =
lambda self, name: _swig_getattr(self, ChainPDBSelector, name)
10322 def __init__(self, *args):
10324 __init__(IMP::atom::ChainPDBSelector self, std::string const & chains, std::string name="ChainPDBSelector%1%") -> ChainPDBSelector
10325 __init__(IMP::atom::ChainPDBSelector self, std::string const & chains) -> ChainPDBSelector
10327 this = _IMP_atom.new_ChainPDBSelector(*args)
10328 try: self.this.append(this)
10329 except: self.this = this
10331 """__str__(ChainPDBSelector self) -> std::string"""
10332 return _IMP_atom.ChainPDBSelector___str__(self)
10334 def __repr__(self):
10335 """__repr__(ChainPDBSelector self) -> std::string"""
10336 return _IMP_atom.ChainPDBSelector___repr__(self)
10339 return _object_cast_to_ChainPDBSelector(o)
10340 get_from = staticmethod(get_from)
10342 ChainPDBSelector_swigregister = _IMP_atom.ChainPDBSelector_swigregister
10343 ChainPDBSelector_swigregister(ChainPDBSelector)
10345 class WaterPDBSelector(NonAlternativePDBSelector):
10346 """Proxy of C++ IMP::atom::WaterPDBSelector class"""
10347 __swig_setmethods__ = {}
10348 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10349 __setattr__ =
lambda self, name, value: _swig_setattr(self, WaterPDBSelector, name, value)
10350 __swig_getmethods__ = {}
10351 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10352 __getattr__ =
lambda self, name: _swig_getattr(self, WaterPDBSelector, name)
10353 def __init__(self, name="WaterPDBSelector%1%"):
10355 __init__(IMP::atom::WaterPDBSelector self, std::string name="WaterPDBSelector%1%") -> WaterPDBSelector
10356 __init__(IMP::atom::WaterPDBSelector self) -> WaterPDBSelector
10358 this = _IMP_atom.new_WaterPDBSelector(name)
10359 try: self.this.append(this)
10360 except: self.this = this
10362 """__str__(WaterPDBSelector self) -> std::string"""
10363 return _IMP_atom.WaterPDBSelector___str__(self)
10365 def __repr__(self):
10366 """__repr__(WaterPDBSelector self) -> std::string"""
10367 return _IMP_atom.WaterPDBSelector___repr__(self)
10370 return _object_cast_to_WaterPDBSelector(o)
10371 get_from = staticmethod(get_from)
10373 WaterPDBSelector_swigregister = _IMP_atom.WaterPDBSelector_swigregister
10374 WaterPDBSelector_swigregister(WaterPDBSelector)
10376 class HydrogenPDBSelector(NonAlternativePDBSelector):
10377 """Proxy of C++ IMP::atom::HydrogenPDBSelector class"""
10378 __swig_setmethods__ = {}
10379 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10380 __setattr__ =
lambda self, name, value: _swig_setattr(self, HydrogenPDBSelector, name, value)
10381 __swig_getmethods__ = {}
10382 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10383 __getattr__ =
lambda self, name: _swig_getattr(self, HydrogenPDBSelector, name)
10384 def __init__(self, name="HydrogenPDBSelector%1%"):
10386 __init__(IMP::atom::HydrogenPDBSelector self, std::string name="HydrogenPDBSelector%1%") -> HydrogenPDBSelector
10387 __init__(IMP::atom::HydrogenPDBSelector self) -> HydrogenPDBSelector
10389 this = _IMP_atom.new_HydrogenPDBSelector(name)
10390 try: self.this.append(this)
10391 except: self.this = this
10393 """__str__(HydrogenPDBSelector self) -> std::string"""
10394 return _IMP_atom.HydrogenPDBSelector___str__(self)
10396 def __repr__(self):
10397 """__repr__(HydrogenPDBSelector self) -> std::string"""
10398 return _IMP_atom.HydrogenPDBSelector___repr__(self)
10401 return _object_cast_to_HydrogenPDBSelector(o)
10402 get_from = staticmethod(get_from)
10404 HydrogenPDBSelector_swigregister = _IMP_atom.HydrogenPDBSelector_swigregister
10405 HydrogenPDBSelector_swigregister(HydrogenPDBSelector)
10407 class NonWaterNonHydrogenPDBSelector(NonAlternativePDBSelector):
10408 """Proxy of C++ IMP::atom::NonWaterNonHydrogenPDBSelector class"""
10409 __swig_setmethods__ = {}
10410 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10411 __setattr__ =
lambda self, name, value: _swig_setattr(self, NonWaterNonHydrogenPDBSelector, name, value)
10412 __swig_getmethods__ = {}
10413 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10414 __getattr__ =
lambda self, name: _swig_getattr(self, NonWaterNonHydrogenPDBSelector, name)
10415 def __init__(self, *args):
10417 __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self, std::string name) -> NonWaterNonHydrogenPDBSelector
10418 __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self) -> NonWaterNonHydrogenPDBSelector
10420 this = _IMP_atom.new_NonWaterNonHydrogenPDBSelector(*args)
10421 try: self.this.append(this)
10422 except: self.this = this
10424 """__str__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
10425 return _IMP_atom.NonWaterNonHydrogenPDBSelector___str__(self)
10427 def __repr__(self):
10428 """__repr__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
10429 return _IMP_atom.NonWaterNonHydrogenPDBSelector___repr__(self)
10432 return _object_cast_to_NonWaterNonHydrogenPDBSelector(o)
10433 get_from = staticmethod(get_from)
10435 NonWaterNonHydrogenPDBSelector_swigregister = _IMP_atom.NonWaterNonHydrogenPDBSelector_swigregister
10436 NonWaterNonHydrogenPDBSelector_swigregister(NonWaterNonHydrogenPDBSelector)
10438 class NonWaterPDBSelector(NonAlternativePDBSelector):
10439 """Proxy of C++ IMP::atom::NonWaterPDBSelector class"""
10440 __swig_setmethods__ = {}
10441 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10442 __setattr__ =
lambda self, name, value: _swig_setattr(self, NonWaterPDBSelector, name, value)
10443 __swig_getmethods__ = {}
10444 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10445 __getattr__ =
lambda self, name: _swig_getattr(self, NonWaterPDBSelector, name)
10446 def __init__(self, *args):
10448 __init__(IMP::atom::NonWaterPDBSelector self, std::string name) -> NonWaterPDBSelector
10449 __init__(IMP::atom::NonWaterPDBSelector self) -> NonWaterPDBSelector
10451 this = _IMP_atom.new_NonWaterPDBSelector(*args)
10452 try: self.this.append(this)
10453 except: self.this = this
10455 """__str__(NonWaterPDBSelector self) -> std::string"""
10456 return _IMP_atom.NonWaterPDBSelector___str__(self)
10458 def __repr__(self):
10459 """__repr__(NonWaterPDBSelector self) -> std::string"""
10460 return _IMP_atom.NonWaterPDBSelector___repr__(self)
10463 return _object_cast_to_NonWaterPDBSelector(o)
10464 get_from = staticmethod(get_from)
10466 NonWaterPDBSelector_swigregister = _IMP_atom.NonWaterPDBSelector_swigregister
10467 NonWaterPDBSelector_swigregister(NonWaterPDBSelector)
10469 class BackbonePDBSelector(NonWaterNonHydrogenPDBSelector):
10470 """Proxy of C++ IMP::atom::BackbonePDBSelector class"""
10471 __swig_setmethods__ = {}
10472 for _s
in [NonWaterNonHydrogenPDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10473 __setattr__ =
lambda self, name, value: _swig_setattr(self, BackbonePDBSelector, name, value)
10474 __swig_getmethods__ = {}
10475 for _s
in [NonWaterNonHydrogenPDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10476 __getattr__ =
lambda self, name: _swig_getattr(self, BackbonePDBSelector, name)
10477 def __init__(self, name="BackbonePDBSelector%1%"):
10479 __init__(IMP::atom::BackbonePDBSelector self, std::string name="BackbonePDBSelector%1%") -> BackbonePDBSelector
10480 __init__(IMP::atom::BackbonePDBSelector self) -> BackbonePDBSelector
10482 this = _IMP_atom.new_BackbonePDBSelector(name)
10483 try: self.this.append(this)
10484 except: self.this = this
10486 """__str__(BackbonePDBSelector self) -> std::string"""
10487 return _IMP_atom.BackbonePDBSelector___str__(self)
10489 def __repr__(self):
10490 """__repr__(BackbonePDBSelector self) -> std::string"""
10491 return _IMP_atom.BackbonePDBSelector___repr__(self)
10494 return _object_cast_to_BackbonePDBSelector(o)
10495 get_from = staticmethod(get_from)
10497 BackbonePDBSelector_swigregister = _IMP_atom.BackbonePDBSelector_swigregister
10498 BackbonePDBSelector_swigregister(BackbonePDBSelector)
10500 class PPDBSelector(NonAlternativePDBSelector):
10501 """Proxy of C++ IMP::atom::PPDBSelector class"""
10502 __swig_setmethods__ = {}
10503 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10504 __setattr__ =
lambda self, name, value: _swig_setattr(self, PPDBSelector, name, value)
10505 __swig_getmethods__ = {}
10506 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10507 __getattr__ =
lambda self, name: _swig_getattr(self, PPDBSelector, name)
10508 def __init__(self, name="PPDBSelector%1%"):
10510 __init__(IMP::atom::PPDBSelector self, std::string name="PPDBSelector%1%") -> PPDBSelector
10511 __init__(IMP::atom::PPDBSelector self) -> PPDBSelector
10513 this = _IMP_atom.new_PPDBSelector(name)
10514 try: self.this.append(this)
10515 except: self.this = this
10517 """__str__(PPDBSelector self) -> std::string"""
10518 return _IMP_atom.PPDBSelector___str__(self)
10520 def __repr__(self):
10521 """__repr__(PPDBSelector self) -> std::string"""
10522 return _IMP_atom.PPDBSelector___repr__(self)
10525 return _object_cast_to_PPDBSelector(o)
10526 get_from = staticmethod(get_from)
10528 PPDBSelector_swigregister = _IMP_atom.PPDBSelector_swigregister
10529 PPDBSelector_swigregister(PPDBSelector)
10531 class AndPDBSelector(PDBSelector):
10532 """Proxy of C++ IMP::atom::AndPDBSelector class"""
10533 __swig_setmethods__ = {}
10534 for _s
in [PDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10535 __setattr__ =
lambda self, name, value: _swig_setattr(self, AndPDBSelector, name, value)
10536 __swig_getmethods__ = {}
10537 for _s
in [PDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10538 __getattr__ =
lambda self, name: _swig_getattr(self, AndPDBSelector, name)
10539 def get_version_info(self):
10540 """get_version_info(AndPDBSelector self) -> VersionInfo"""
10541 return _IMP_atom.AndPDBSelector_get_version_info(self)
10543 def __init__(self, *args):
10544 """__init__(IMP::atom::AndPDBSelector self, PDBSelector a, PDBSelector b) -> AndPDBSelector"""
10545 this = _IMP_atom.new_AndPDBSelector(*args)
10546 try: self.this.append(this)
10547 except: self.this = this
10549 """__str__(AndPDBSelector self) -> std::string"""
10550 return _IMP_atom.AndPDBSelector___str__(self)
10552 def __repr__(self):
10553 """__repr__(AndPDBSelector self) -> std::string"""
10554 return _IMP_atom.AndPDBSelector___repr__(self)
10557 return _object_cast_to_AndPDBSelector(o)
10558 get_from = staticmethod(get_from)
10560 AndPDBSelector_swigregister = _IMP_atom.AndPDBSelector_swigregister
10561 AndPDBSelector_swigregister(AndPDBSelector)
10563 class OrPDBSelector(PDBSelector):
10564 """Proxy of C++ IMP::atom::OrPDBSelector class"""
10565 __swig_setmethods__ = {}
10566 for _s
in [PDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10567 __setattr__ =
lambda self, name, value: _swig_setattr(self, OrPDBSelector, name, value)
10568 __swig_getmethods__ = {}
10569 for _s
in [PDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10570 __getattr__ =
lambda self, name: _swig_getattr(self, OrPDBSelector, name)
10571 def get_version_info(self):
10572 """get_version_info(OrPDBSelector self) -> VersionInfo"""
10573 return _IMP_atom.OrPDBSelector_get_version_info(self)
10575 def __init__(self, *args):
10576 """__init__(IMP::atom::OrPDBSelector self, PDBSelector a, PDBSelector b) -> OrPDBSelector"""
10577 this = _IMP_atom.new_OrPDBSelector(*args)
10578 try: self.this.append(this)
10579 except: self.this = this
10581 """__str__(OrPDBSelector self) -> std::string"""
10582 return _IMP_atom.OrPDBSelector___str__(self)
10584 def __repr__(self):
10585 """__repr__(OrPDBSelector self) -> std::string"""
10586 return _IMP_atom.OrPDBSelector___repr__(self)
10589 return _object_cast_to_OrPDBSelector(o)
10590 get_from = staticmethod(get_from)
10592 OrPDBSelector_swigregister = _IMP_atom.OrPDBSelector_swigregister
10593 OrPDBSelector_swigregister(OrPDBSelector)
10595 class NotPDBSelector(PDBSelector):
10596 """Proxy of C++ IMP::atom::NotPDBSelector class"""
10597 __swig_setmethods__ = {}
10598 for _s
in [PDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10599 __setattr__ =
lambda self, name, value: _swig_setattr(self, NotPDBSelector, name, value)
10600 __swig_getmethods__ = {}
10601 for _s
in [PDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10602 __getattr__ =
lambda self, name: _swig_getattr(self, NotPDBSelector, name)
10603 def get_version_info(self):
10604 """get_version_info(NotPDBSelector self) -> VersionInfo"""
10605 return _IMP_atom.NotPDBSelector_get_version_info(self)
10607 def __init__(self, *args):
10608 """__init__(IMP::atom::NotPDBSelector self, PDBSelector a) -> NotPDBSelector"""
10609 this = _IMP_atom.new_NotPDBSelector(*args)
10610 try: self.this.append(this)
10611 except: self.this = this
10613 """__str__(NotPDBSelector self) -> std::string"""
10614 return _IMP_atom.NotPDBSelector___str__(self)
10616 def __repr__(self):
10617 """__repr__(NotPDBSelector self) -> std::string"""
10618 return _IMP_atom.NotPDBSelector___repr__(self)
10621 return _object_cast_to_NotPDBSelector(o)
10622 get_from = staticmethod(get_from)
10624 NotPDBSelector_swigregister = _IMP_atom.NotPDBSelector_swigregister
10625 NotPDBSelector_swigregister(NotPDBSelector)
10628 def get_default_pdb_selector():
10629 """get_default_pdb_selector() -> PDBSelector"""
10630 return _IMP_atom.get_default_pdb_selector()
10634 read_pdb(TextInput input, Model model, PDBSelector selector=IMP::atom::get_default_pdb_selector(),
10635 bool select_first_model=True, bool no_radii=False) -> Hierarchy
10636 read_pdb(TextInput input, Model model, PDBSelector selector=IMP::atom::get_default_pdb_selector(),
10637 bool select_first_model=True) -> Hierarchy
10638 read_pdb(TextInput input, Model model, PDBSelector selector=IMP::atom::get_default_pdb_selector()) -> Hierarchy
10639 read_pdb(TextInput input, Model model) -> Hierarchy
10640 read_pdb(TextInput input, int model, Hierarchy h)
10642 return _IMP_atom.read_pdb(*args)
10646 read_multimodel_pdb(TextInput input, Model model, PDBSelector selector=IMP::atom::get_default_pdb_selector(),
10647 bool noradii=False) -> IMP::atom::Hierarchies
10648 read_multimodel_pdb(TextInput input, Model model, PDBSelector selector=IMP::atom::get_default_pdb_selector()) -> IMP::atom::Hierarchies
10649 read_multimodel_pdb(TextInput input, Model model) -> IMP::atom::Hierarchies
10651 return _IMP_atom.read_multimodel_pdb(*args)
10655 write_pdb(Selection mhd, TextOutput out, unsigned int model=1)
10656 write_pdb(Selection mhd, TextOutput out)
10658 return _IMP_atom.write_pdb(*args)
10662 write_pdb_of_c_alphas(Selection mhd, TextOutput out, unsigned int model=1)
10663 write_pdb_of_c_alphas(Selection mhd, TextOutput out)
10665 return _IMP_atom.write_pdb_of_c_alphas(*args)
10668 """write_multimodel_pdb(IMP::atom::Hierarchies const & mhd, TextOutput out)"""
10669 return _IMP_atom.write_multimodel_pdb(*args)
10671 def get_pdb_string(*args):
10673 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA, ResidueType rt=ALA, char chain=' ',
10674 int res_index=1, char res_icode=' ', double occpancy=1.00, double tempFactor=0.00,
10675 IMP::atom::Element e=C) -> std::string
10676 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA, ResidueType rt=ALA, char chain=' ',
10677 int res_index=1, char res_icode=' ', double occpancy=1.00, double tempFactor=0.00) -> std::string
10678 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA, ResidueType rt=ALA, char chain=' ',
10679 int res_index=1, char res_icode=' ', double occpancy=1.00) -> std::string
10680 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA, ResidueType rt=ALA, char chain=' ',
10681 int res_index=1, char res_icode=' ') -> std::string
10682 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA, ResidueType rt=ALA, char chain=' ',
10683 int res_index=1) -> std::string
10684 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA, ResidueType rt=ALA, char chain=' ') -> std::string
10685 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA, ResidueType rt=ALA) -> std::string
10686 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA) -> std::string
10687 get_pdb_string(Vector3D v, int index=-1) -> std::string
10688 get_pdb_string(Vector3D v) -> std::string
10690 return _IMP_atom.get_pdb_string(*args)
10692 def get_pdb_conect_record_string(*args):
10693 """get_pdb_conect_record_string(int arg1, int arg2) -> std::string"""
10694 return _IMP_atom.get_pdb_conect_record_string(*args)
10696 """Proxy of C++ IMP::atom::WritePDBOptimizerState class"""
10697 __swig_setmethods__ = {}
10699 __setattr__ =
lambda self, name, value: _swig_setattr(self, WritePDBOptimizerState, name, value)
10700 __swig_getmethods__ = {}
10702 __getattr__ =
lambda self, name: _swig_getattr(self, WritePDBOptimizerState, name)
10703 def __init__(self, *args):
10705 __init__(IMP::atom::WritePDBOptimizerState self, Model m, _ParticleIndexesAdaptor pis, std::string filename) -> WritePDBOptimizerState
10706 __init__(IMP::atom::WritePDBOptimizerState self, IMP::atom::Hierarchies const mh, std::string filename) -> WritePDBOptimizerState
10708 this = _IMP_atom.new_WritePDBOptimizerState(*args)
10709 try: self.this.append(this)
10710 except: self.this = this
10711 def get_version_info(self):
10712 """get_version_info(WritePDBOptimizerState self) -> VersionInfo"""
10713 return _IMP_atom.WritePDBOptimizerState_get_version_info(self)
10716 """__str__(WritePDBOptimizerState self) -> std::string"""
10717 return _IMP_atom.WritePDBOptimizerState___str__(self)
10719 def __repr__(self):
10720 """__repr__(WritePDBOptimizerState self) -> std::string"""
10721 return _IMP_atom.WritePDBOptimizerState___repr__(self)
10724 return _object_cast_to_WritePDBOptimizerState(o)
10725 get_from = staticmethod(get_from)
10727 WritePDBOptimizerState_swigregister = _IMP_atom.WritePDBOptimizerState_swigregister
10728 WritePDBOptimizerState_swigregister(WritePDBOptimizerState)
10732 """get_kt(double T) -> double"""
10733 return _IMP_atom.get_kt(*args)
10735 def show_molecular_hierarchy(*args):
10737 show_molecular_hierarchy(Hierarchy h, _ostream out=std::cout) -> _ostream
10738 show_molecular_hierarchy(Hierarchy h) -> _ostream
10740 return _IMP_atom.show_molecular_hierarchy(*args)
10741 class CHARMMBond(_object):
10742 """Proxy of C++ IMP::atom::CHARMMConnection<(2)> class"""
10743 __swig_setmethods__ = {}
10744 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMBond, name, value)
10745 __swig_getmethods__ = {}
10746 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMBond, name)
10747 __repr__ = _swig_repr
10748 def __init__(self, *args):
10749 """__init__(IMP::atom::CHARMMConnection<(2)> self, IMP::Strings const & atoms) -> CHARMMBond"""
10750 this = _IMP_atom.new_CHARMMBond(*args)
10751 try: self.this.append(this)
10752 except: self.this = this
10753 def get_endpoint(self, *args):
10754 """get_endpoint(CHARMMBond self, unsigned int i) -> CHARMMBondEndpoint"""
10755 return _IMP_atom.CHARMMBond_get_endpoint(self, *args)
10757 def get_contains_atom(self, *args):
10758 """get_contains_atom(CHARMMBond self, std::string name) -> bool"""
10759 return _IMP_atom.CHARMMBond_get_contains_atom(self, *args)
10761 def show(self, *args):
10763 show(CHARMMBond self, _ostream out=std::cout)
10764 show(CHARMMBond self)
10766 return _IMP_atom.CHARMMBond_show(self, *args)
10768 __swig_destroy__ = _IMP_atom.delete_CHARMMBond
10769 __del__ =
lambda self :
None;
10770 CHARMMBond_swigregister = _IMP_atom.CHARMMBond_swigregister
10771 CHARMMBond_swigregister(CHARMMBond)
10773 class CHARMMAngle(_object):
10774 """Proxy of C++ IMP::atom::CHARMMConnection<(3)> class"""
10775 __swig_setmethods__ = {}
10776 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMAngle, name, value)
10777 __swig_getmethods__ = {}
10778 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMAngle, name)
10779 __repr__ = _swig_repr
10780 def __init__(self, *args):
10781 """__init__(IMP::atom::CHARMMConnection<(3)> self, IMP::Strings const & atoms) -> CHARMMAngle"""
10782 this = _IMP_atom.new_CHARMMAngle(*args)
10783 try: self.this.append(this)
10784 except: self.this = this
10785 def get_endpoint(self, *args):
10786 """get_endpoint(CHARMMAngle self, unsigned int i) -> CHARMMBondEndpoint"""
10787 return _IMP_atom.CHARMMAngle_get_endpoint(self, *args)
10789 def get_contains_atom(self, *args):
10790 """get_contains_atom(CHARMMAngle self, std::string name) -> bool"""
10791 return _IMP_atom.CHARMMAngle_get_contains_atom(self, *args)
10793 def show(self, *args):
10795 show(CHARMMAngle self, _ostream out=std::cout)
10796 show(CHARMMAngle self)
10798 return _IMP_atom.CHARMMAngle_show(self, *args)
10800 __swig_destroy__ = _IMP_atom.delete_CHARMMAngle
10801 __del__ =
lambda self :
None;
10802 CHARMMAngle_swigregister = _IMP_atom.CHARMMAngle_swigregister
10803 CHARMMAngle_swigregister(CHARMMAngle)
10806 def _get_native_overlap_cpp(*args):
10808 _get_native_overlap_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m2,
10809 double threshold) -> double
10811 return _IMP_atom._get_native_overlap_cpp(*args)
10813 def _get_drmsd_cpp(*args):
10814 """_get_drmsd_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m0, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1) -> double"""
10815 return _IMP_atom._get_drmsd_cpp(*args)
10817 def _get_drms_cpp(*args):
10818 """_get_drms_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m2) -> double"""
10819 return _IMP_atom._get_drms_cpp(*args)
10821 def _get_rigid_bodies_drms_cpp(*args):
10823 _get_rigid_bodies_drms_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m2,
10824 IMP::IntRanges const & ranges) -> double
10826 return _IMP_atom._get_rigid_bodies_drms_cpp(*args)
10828 va= [IMP.algebra.get_vector(x)
for x
in a]
10829 vb= [IMP.algebra.get_vector(x)
for x
in b]
10830 return _get_native_overlap_cpp(va, vb, d)
10833 va= [IMP.algebra.get_vector(x)
for x
in a]
10834 vb= [IMP.algebra.get_vector(x)
for x
in b]
10835 return _get_drmsd_cpp(va, vb)
10838 va= [IMP.algebra.get_vector(x)
for x
in a]
10839 vb= [IMP.algebra.get_vector(x)
for x
in b]
10840 return _get_drms_cpp(va, vb)
10843 va= [IMP.algebra.get_vector(x)
for x
in a]
10844 vb= [IMP.algebra.get_vector(x)
for x
in b]
10846 return _get_rigid_bodies_drms_cpp(va, vb, ranges)
10850 def get_module_version():
10851 """get_module_version() -> std::string const"""
10852 return _IMP_atom.get_module_version()
10854 def get_example_path(*args):
10855 """get_example_path(std::string fname) -> std::string"""
10856 return _IMP_atom.get_example_path(*args)
10858 def get_data_path(*args):
10859 """get_data_path(std::string fname) -> std::string"""
10860 return _IMP_atom.get_data_path(*args)
10861 import _version_check
10862 _version_check.check_version(get_module_version())
A base class for geometry contained in particles.
AtomType add_atom_type(std::string name, Element e)
Create a new AtomType.
Hierarchies get_leaves(Hierarchy h)
double get_volume_from_residue_type(ResidueType rt)
Return an estimate for the volume of a given residue.
CHARMMParameters * get_heavy_atom_CHARMM_parameters()
Float get_secondary_structure_match_score(SecondaryStructureResidue ssr1, SecondaryStructureResidue ssr2)
double get_rigid_bodies_drms(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2, const IMP::IntRanges &ranges)
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)
void write_pdb(const Selection &mhd, base::TextOutput out, unsigned int model=1)
double get_drms(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2)
double get_einstein_rotational_diffusion_coefficient(double r)
algebra::Sphere3D get_bounding_sphere(const Hierarchy &h)
kernel::ParticlesTemp get_order(const Subset &s, const SubsetFilterTables &sft)
void remove_charmm_untyped_atoms(Hierarchy hierarchy)
Remove any atom from the Hierarchy that does not have a CHARMM type.
Ints get_index(const kernel::ParticlesTemp &particles, const Subset &subset, const Subsets &excluded)
double get_protein_density_from_reference(ProteinDensityReference densityReference)
Hierarchy create_simplified_from_volume(Hierarchy h, double resolution)
void setup_as_approximation(kernel::Particle *h, const kernel::ParticlesTemp &other)
double get_surface_area(const BoundingBoxD< 3 > &g)
double get_mass(const Selection &s)
double get_native_overlap(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2, double threshold)
Computes the native overlap between two sets of 3D points.
See IMP.container for more information.
The base class for geometry.
IMP::core::RigidBody create_compatible_rigid_body(Hierarchy h, Hierarchy reference)
Rigidify a molecule or collection of molecules.
Hierarchy create_simplified_along_backbone(Hierarchy input, int num_res, bool keep_detailed=false)
Hierarchy create_clone(Hierarchy d)
Clone the Hierarchy.
double get_drmsd(const Vector3DsOrXYZs0 &m0, const Vector3DsOrXYZs1 &m1)
Calculate the root mean square deviation between two sets of 3D points.
SecondaryStructureResidues setup_coarse_secondary_structure_residues(const kernel::Particles &ssr_ps, kernel::Model *mdl, int coarse_factor, int start_res_num, bool winner_takes_all_per_res=false)
Shared optimizer state that is invoked upon commitment of new coordinates.
void add_radii(Hierarchy d, const ForceFieldParameters *ffp=get_all_atom_CHARMM_parameters(), FloatKey radius_key=FloatKey("radius"))
A base class for geometry from a set of particles.
double get_dihedral(XYZ a, XYZ b, XYZ c, XYZ d)
Compute the dihedral angle (in radians) between the four particles.
ParticlesTemp get_particles(kernel::Model *m, const ParticleIndexes &ps)
double get_mass_from_number_of_residues(unsigned int num_aa)
Estimate the mass of a protein from the number of amino acids.
See IMP.cgal for more information.
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.
See IMP.base for more information.
A shared container for Pairs.
void write_multimodel_pdb(const Hierarchies &mhd, base::TextOutput out)
double get_mass_from_volume(double v, ProteinDensityReference ref=ALBER)
Estimate the mass of a protein from its volume.
void destroy_bond(Bond b)
Destroy the bond connecting to particles.
HierarchyTree get_hierarchy_tree(Hierarchy h)
Atoms get_charmm_untyped_atoms(Hierarchy hierarchy)
Get all atoms in the Hierarchy that do not have CHARMM types.
kernel::Restraint * create_distance_restraint(const Selection &n0, const Selection &n1, double x0, double k, std::string name="Distance%1%")
bool get_is_heterogen(Hierarchy h)
Return true if the piece of hierarchy should be classified as a heterogen.
char get_one_letter_code(ResidueType c)
Atom get_atom(Residue rd, AtomType at)
Return a particle atom from the residue.
See IMP.score_functor for more information.
A base class for modifiers of kernel::ParticlesTemp.
kernel::Restraint * create_connectivity_restraint(const Selections &s, double k, std::string name="Connectivity%1%")
Bond create_custom_bond(Bonded a, Bonded b, Float length, Float stiffness=-1)
Connect the two wrapped particles by a custom bond.
double get_kd(double na, double nb, double nab, double volume)
Hierarchy read_pdb(base::TextInput input, kernel::Model *model, PDBSelector *selector=get_default_pdb_selector(), bool select_first_model=true)
double get_diffusion_angle(double D, double dtfs)
bool get_atom_type_exists(std::string name)
Return true if that atom type already exists.
double get_volume(const BoundingBoxD< D > &bb)
Hierarchy get_root(Hierarchy h)
Return the root of the hierarchy.
double get_rotational_diffusion_coefficient(const algebra::Rotation3Ds &displacements, double dt)
Hierarchy create_fragment(const Hierarchies &ps)
Create a fragment containing the specified nodes.
FloatPair get_component_placement_score(const core::XYZs &ref1, const core::XYZs &ref2, const core::XYZs &mdl1, const core::XYZs &mdl2)
Measure the difference between two placements of the same set of points.
void transform(Hierarchy h, const algebra::Transformation3D &tr)
core::XYZR create_cover(const Selection &s, std::string name=std::string())
double get_volume_from_mass(double m, ProteinDensityReference ref=ALBER)
Estimate the volume of a protein from its mass.
Atoms get_psi_dihedral_atoms(Residue rd)
void write_pdb_of_c_alphas(const Selection &mhd, base::TextOutput out, unsigned int model=1)
Write a hierarchy to a pdb as C_alpha atoms.
Bond create_bond(Bonded a, Bonded b, Int t)
Connect the two wrapped particles by a bond.
Hierarchies get_by_type(Hierarchy mhd, GetByType t)
void add_particles(RMF::FileHandle fh, const kernel::ParticlesTemp &hs)
See IMP.kernel for more information.
std::string show_graphviz(Graph g)
double get_rmsd(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2)
Hierarchy get_previous_residue(Residue rd)
A restraint is a term in an IMP ScoringFunction.
double get_molarity(double n, double volume)
boost::graph HierarchyTree
double get_radius_of_gyration(const Vector3Ds &ps)
Return the radius of gyration of a set of points.
Hierarchy read_mol2(base::TextInput mol2_file, kernel::Model *model, Mol2Selector *mol2sel=nullptr)
Create a hierarchy from a Mol2 file.
Hierarchy create_clone_one(Hierarchy d)
Clone the node in the Hierarchy.
A decorator for a particle with x,y,z coordinates.
void write_mol2(Hierarchy rhd, base::TextOutput file_name)
Write a lignand hierarchy as a mol2 file.
Abstract predicate function.
int get_state_index(Hierarchy h)
Common base class for heavy weight IMP objects.
Base class for all optimizers.
kernel::Restraint * create_internal_connectivity_restraint(const Selection &s, double k, std::string name="Connectivity%1%")
void destroy(Hierarchy d)
Delete the Hierarchy.
void add_protein_ligand_score_data(Hierarchy h)
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)
double get_pairwise_rmsd_score(const core::XYZs &ref1, const core::XYZs &ref2, const core::XYZs &mdl1, const core::XYZs &mdl2)
Measure the RMSD between two placements of the same set of points.
See IMP.core for more information.
See IMP.algebra for more information.
void show(Hierarchy h, std::ostream &out=std::cout)
Print out a molecular hierarchy.
Residue get_residue(Atom d, bool nothrow=false)
Return the Residue containing this atom.
kernel::Restraint * create_excluded_volume_restraint(const Hierarchies &hs, double resolution=-1)
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 8 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)
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_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)
See IMP.display for more information.
CheckLevel get_check_level()
Get the current audit mode.
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()
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)
void add_bonds(Hierarchy d, const ForceFieldParameters *ffp=get_all_atom_CHARMM_parameters())
double get_diffusion_length(double D, double t)
double get_einstein_diffusion_coefficient(double r)
BoundingBoxD< D > get_bounding_box(const BoundingBoxD< D > &g)
A decorator for a particle with x,y,z coordinates and a radius.