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")
434 def CenterOfMasses(l=[]):
435 return [CenterOfMass(x)
for x
in l]
436 _plural_types.append(
"CenterOfMasses")
438 _value_types.append(
"CenterOfMass")
441 return [Charged(x)
for x
in l]
442 _plural_types.append(
"Chargeds")
444 _value_types.append(
"Charged")
446 def Diffusions(l=[]):
447 return [Diffusion(x)
for x
in l]
448 _plural_types.append(
"Diffusions")
450 _value_types.append(
"Diffusion")
452 def RigidBodyDiffusions(l=[]):
453 return [RigidBodyDiffusion(x)
for x
in l]
454 _plural_types.append(
"RigidBodyDiffusions")
456 _value_types.append(
"RigidBodyDiffusion")
459 return [Dihedral(x)
for x
in l]
460 _plural_types.append(
"Dihedrals")
462 _value_types.append(
"Dihedral")
465 return [Domain(x)
for x
in l]
466 _plural_types.append(
"Domains")
468 _value_types.append(
"Domain")
471 return [Fragment(x)
for x
in l]
472 _plural_types.append(
"Fragments")
474 _value_types.append(
"Fragment")
476 def Hierarchies(l=[]):
477 return [Hierarchy(x)
for x
in l]
478 _plural_types.append(
"Hierarchies")
480 _value_types.append(
"Hierarchy")
482 def LennardJonesList(l=[]):
483 return [LennardJones(x)
for x
in l]
484 _plural_types.append(
"LennardJonesList")
486 _value_types.append(
"LennardJones")
489 return [Mass(x)
for x
in l]
490 _plural_types.append(
"Masses")
492 _value_types.append(
"Mass")
495 return [Molecule(x)
for x
in l]
496 _plural_types.append(
"Molecules")
498 _value_types.append(
"Molecule")
501 return [Residue(x)
for x
in l]
502 _plural_types.append(
"Residues")
504 _value_types.append(
"Residue")
506 def Representations(l=[]):
507 return [Representation(x)
for x
in l]
508 _plural_types.append(
"Representations")
510 _value_types.append(
"Representation")
513 return [State(x)
for x
in l]
514 _plural_types.append(
"States")
516 _value_types.append(
"State")
519 return [Copy(x)
for x
in l]
520 _plural_types.append(
"Copies")
522 _value_types.append(
"Copy")
524 def SecondaryStructureResidues(l=[]):
525 return [SecondaryStructureResidue(x)
for x
in l]
526 _plural_types.append(
"SecondaryStructureResidues")
528 _value_types.append(
"SecondaryStructureResidue")
530 _object_types.append(
"Simulator")
533 def _object_cast_to_Simulator(*args):
534 """_object_cast_to_Simulator(Object o) -> Simulator"""
535 return _IMP_atom._object_cast_to_Simulator(*args)
536 _object_types.append(
"ATOMPDBSelector")
539 def _object_cast_to_ATOMPDBSelector(*args):
540 """_object_cast_to_ATOMPDBSelector(Object o) -> ATOMPDBSelector"""
541 return _IMP_atom._object_cast_to_ATOMPDBSelector(*args)
542 _object_types.append(
"AllMol2Selector")
545 def _object_cast_to_AllMol2Selector(*args):
546 """_object_cast_to_AllMol2Selector(Object o) -> AllMol2Selector"""
547 return _IMP_atom._object_cast_to_AllMol2Selector(*args)
548 _object_types.append(
"AllPDBSelector")
551 def _object_cast_to_AllPDBSelector(*args):
552 """_object_cast_to_AllPDBSelector(Object o) -> AllPDBSelector"""
553 return _IMP_atom._object_cast_to_AllPDBSelector(*args)
554 _object_types.append(
"AndPDBSelector")
557 def _object_cast_to_AndPDBSelector(*args):
558 """_object_cast_to_AndPDBSelector(Object o) -> AndPDBSelector"""
559 return _IMP_atom._object_cast_to_AndPDBSelector(*args)
560 _object_types.append(
"AngleSingletonScore")
563 def _object_cast_to_AngleSingletonScore(*args):
564 """_object_cast_to_AngleSingletonScore(Object o) -> AngleSingletonScore"""
565 return _IMP_atom._object_cast_to_AngleSingletonScore(*args)
566 _object_types.append(
"BondEndpointsRefiner")
569 def _object_cast_to_BondEndpointsRefiner(*args):
570 """_object_cast_to_BondEndpointsRefiner(Object o) -> BondEndpointsRefiner"""
571 return _IMP_atom._object_cast_to_BondEndpointsRefiner(*args)
572 _object_types.append(
"BondPairContainer")
575 def _object_cast_to_BondPairContainer(*args):
576 """_object_cast_to_BondPairContainer(Object o) -> BondPairContainer"""
577 return _IMP_atom._object_cast_to_BondPairContainer(*args)
578 _object_types.append(
"BondSingletonScore")
581 def _object_cast_to_BondSingletonScore(*args):
582 """_object_cast_to_BondSingletonScore(Object o) -> BondSingletonScore"""
583 return _IMP_atom._object_cast_to_BondSingletonScore(*args)
584 _object_types.append(
"BondedPairFilter")
587 def _object_cast_to_BondedPairFilter(*args):
588 """_object_cast_to_BondedPairFilter(Object o) -> BondedPairFilter"""
589 return _IMP_atom._object_cast_to_BondedPairFilter(*args)
590 _object_types.append(
"BrownianDynamics")
593 def _object_cast_to_BrownianDynamics(*args):
594 """_object_cast_to_BrownianDynamics(Object o) -> BrownianDynamics"""
595 return _IMP_atom._object_cast_to_BrownianDynamics(*args)
596 _object_types.append(
"CAlphaPDBSelector")
599 def _object_cast_to_CAlphaPDBSelector(*args):
600 """_object_cast_to_CAlphaPDBSelector(Object o) -> CAlphaPDBSelector"""
601 return _IMP_atom._object_cast_to_CAlphaPDBSelector(*args)
602 _object_types.append(
"CBetaPDBSelector")
605 def _object_cast_to_CBetaPDBSelector(*args):
606 """_object_cast_to_CBetaPDBSelector(Object o) -> CBetaPDBSelector"""
607 return _IMP_atom._object_cast_to_CBetaPDBSelector(*args)
608 _object_types.append(
"BackbonePDBSelector")
611 def _object_cast_to_BackbonePDBSelector(*args):
612 """_object_cast_to_BackbonePDBSelector(Object o) -> BackbonePDBSelector"""
613 return _IMP_atom._object_cast_to_BackbonePDBSelector(*args)
614 _object_types.append(
"CHARMMParameters")
617 def _object_cast_to_CHARMMParameters(*args):
618 """_object_cast_to_CHARMMParameters(Object o) -> CHARMMParameters"""
619 return _IMP_atom._object_cast_to_CHARMMParameters(*args)
620 _object_types.append(
"CHARMMResidueTopology")
623 def _object_cast_to_CHARMMResidueTopology(*args):
624 """_object_cast_to_CHARMMResidueTopology(Object o) -> CHARMMResidueTopology"""
625 return _IMP_atom._object_cast_to_CHARMMResidueTopology(*args)
626 _object_types.append(
"CHARMMSegmentTopology")
629 def _object_cast_to_CHARMMSegmentTopology(*args):
630 """_object_cast_to_CHARMMSegmentTopology(Object o) -> CHARMMSegmentTopology"""
631 return _IMP_atom._object_cast_to_CHARMMSegmentTopology(*args)
632 _object_types.append(
"CHARMMStereochemistryRestraint")
635 def _object_cast_to_CHARMMStereochemistryRestraint(*args):
636 """_object_cast_to_CHARMMStereochemistryRestraint(Object o) -> CHARMMStereochemistryRestraint"""
637 return _IMP_atom._object_cast_to_CHARMMStereochemistryRestraint(*args)
638 _object_types.append(
"CHARMMTopology")
641 def _object_cast_to_CHARMMTopology(*args):
642 """_object_cast_to_CHARMMTopology(Object o) -> CHARMMTopology"""
643 return _IMP_atom._object_cast_to_CHARMMTopology(*args)
644 _object_types.append(
"CPDBSelector")
647 def _object_cast_to_CPDBSelector(*args):
648 """_object_cast_to_CPDBSelector(Object o) -> CPDBSelector"""
649 return _IMP_atom._object_cast_to_CPDBSelector(*args)
650 _object_types.append(
"ChainPDBSelector")
653 def _object_cast_to_ChainPDBSelector(*args):
654 """_object_cast_to_ChainPDBSelector(Object o) -> ChainPDBSelector"""
655 return _IMP_atom._object_cast_to_ChainPDBSelector(*args)
656 _object_types.append(
"CoulombPairScore")
659 def _object_cast_to_CoulombPairScore(*args):
660 """_object_cast_to_CoulombPairScore(Object o) -> CoulombPairScore"""
661 return _IMP_atom._object_cast_to_CoulombPairScore(*args)
662 _object_types.append(
"CoverBond")
665 def _object_cast_to_CoverBond(*args):
666 """_object_cast_to_CoverBond(Object o) -> CoverBond"""
667 return _IMP_atom._object_cast_to_CoverBond(*args)
668 _object_types.append(
"DihedralSingletonScore")
671 def _object_cast_to_DihedralSingletonScore(*args):
672 """_object_cast_to_DihedralSingletonScore(Object o) -> DihedralSingletonScore"""
673 return _IMP_atom._object_cast_to_DihedralSingletonScore(*args)
674 _object_types.append(
"DopePairScore")
677 def _object_cast_to_DopePairScore(*args):
678 """_object_cast_to_DopePairScore(Object o) -> DopePairScore"""
679 return _IMP_atom._object_cast_to_DopePairScore(*args)
680 _object_types.append(
"OrientedSoapPairScore")
683 def _object_cast_to_OrientedSoapPairScore(*args):
684 """_object_cast_to_OrientedSoapPairScore(Object o) -> OrientedSoapPairScore"""
685 return _IMP_atom._object_cast_to_OrientedSoapPairScore(*args)
686 _object_types.append(
"EzRestraint")
689 def _object_cast_to_EzRestraint(*args):
690 """_object_cast_to_EzRestraint(Object o) -> EzRestraint"""
691 return _IMP_atom._object_cast_to_EzRestraint(*args)
692 _object_types.append(
"ForceFieldParameters")
695 def _object_cast_to_ForceFieldParameters(*args):
696 """_object_cast_to_ForceFieldParameters(Object o) -> ForceFieldParameters"""
697 return _IMP_atom._object_cast_to_ForceFieldParameters(*args)
698 _object_types.append(
"ForceSwitch")
701 def _object_cast_to_ForceSwitch(*args):
702 """_object_cast_to_ForceSwitch(Object o) -> ForceSwitch"""
703 return _IMP_atom._object_cast_to_ForceSwitch(*args)
704 _object_types.append(
"HydrogenPDBSelector")
707 def _object_cast_to_HydrogenPDBSelector(*args):
708 """_object_cast_to_HydrogenPDBSelector(Object o) -> HydrogenPDBSelector"""
709 return _IMP_atom._object_cast_to_HydrogenPDBSelector(*args)
710 _object_types.append(
"ImproperSingletonScore")
713 def _object_cast_to_ImproperSingletonScore(*args):
714 """_object_cast_to_ImproperSingletonScore(Object o) -> ImproperSingletonScore"""
715 return _IMP_atom._object_cast_to_ImproperSingletonScore(*args)
716 _object_types.append(
"LennardJonesPairScore")
719 def _object_cast_to_LennardJonesPairScore(*args):
720 """_object_cast_to_LennardJonesPairScore(Object o) -> LennardJonesPairScore"""
721 return _IMP_atom._object_cast_to_LennardJonesPairScore(*args)
722 _object_types.append(
"Mol2Selector")
725 def _object_cast_to_Mol2Selector(*args):
726 """_object_cast_to_Mol2Selector(Object o) -> Mol2Selector"""
727 return _IMP_atom._object_cast_to_Mol2Selector(*args)
728 _object_types.append(
"MolecularDynamics")
731 def _object_cast_to_MolecularDynamics(*args):
732 """_object_cast_to_MolecularDynamics(Object o) -> MolecularDynamics"""
733 return _IMP_atom._object_cast_to_MolecularDynamics(*args)
734 _object_types.append(
"NPDBSelector")
737 def _object_cast_to_NPDBSelector(*args):
738 """_object_cast_to_NPDBSelector(Object o) -> NPDBSelector"""
739 return _IMP_atom._object_cast_to_NPDBSelector(*args)
740 _object_types.append(
"NonAlternativePDBSelector")
743 def _object_cast_to_NonAlternativePDBSelector(*args):
744 """_object_cast_to_NonAlternativePDBSelector(Object o) -> NonAlternativePDBSelector"""
745 return _IMP_atom._object_cast_to_NonAlternativePDBSelector(*args)
746 _object_types.append(
"NonHydrogenMol2Selector")
749 def _object_cast_to_NonHydrogenMol2Selector(*args):
750 """_object_cast_to_NonHydrogenMol2Selector(Object o) -> NonHydrogenMol2Selector"""
751 return _IMP_atom._object_cast_to_NonHydrogenMol2Selector(*args)
752 _object_types.append(
"NonWaterNonHydrogenPDBSelector")
755 def _object_cast_to_NonWaterNonHydrogenPDBSelector(*args):
756 """_object_cast_to_NonWaterNonHydrogenPDBSelector(Object o) -> NonWaterNonHydrogenPDBSelector"""
757 return _IMP_atom._object_cast_to_NonWaterNonHydrogenPDBSelector(*args)
758 _object_types.append(
"NonWaterPDBSelector")
761 def _object_cast_to_NonWaterPDBSelector(*args):
762 """_object_cast_to_NonWaterPDBSelector(Object o) -> NonWaterPDBSelector"""
763 return _IMP_atom._object_cast_to_NonWaterPDBSelector(*args)
764 _object_types.append(
"NotPDBSelector")
767 def _object_cast_to_NotPDBSelector(*args):
768 """_object_cast_to_NotPDBSelector(Object o) -> NotPDBSelector"""
769 return _IMP_atom._object_cast_to_NotPDBSelector(*args)
770 _object_types.append(
"OrPDBSelector")
773 def _object_cast_to_OrPDBSelector(*args):
774 """_object_cast_to_OrPDBSelector(Object o) -> OrPDBSelector"""
775 return _IMP_atom._object_cast_to_OrPDBSelector(*args)
776 _object_types.append(
"PPDBSelector")
779 def _object_cast_to_PPDBSelector(*args):
780 """_object_cast_to_PPDBSelector(Object o) -> PPDBSelector"""
781 return _IMP_atom._object_cast_to_PPDBSelector(*args)
782 _object_types.append(
"ProteinLigandAtomPairScore")
785 def _object_cast_to_ProteinLigandAtomPairScore(*args):
786 """_object_cast_to_ProteinLigandAtomPairScore(Object o) -> ProteinLigandAtomPairScore"""
787 return _IMP_atom._object_cast_to_ProteinLigandAtomPairScore(*args)
788 _object_types.append(
"ProteinLigandRestraint")
791 def _object_cast_to_ProteinLigandRestraint(*args):
792 """_object_cast_to_ProteinLigandRestraint(Object o) -> ProteinLigandRestraint"""
793 return _IMP_atom._object_cast_to_ProteinLigandRestraint(*args)
794 _object_types.append(
"SameResiduePairFilter")
797 def _object_cast_to_SameResiduePairFilter(*args):
798 """_object_cast_to_SameResiduePairFilter(Object o) -> SameResiduePairFilter"""
799 return _IMP_atom._object_cast_to_SameResiduePairFilter(*args)
800 _object_types.append(
"SoapPairFilter")
803 def _object_cast_to_SoapPairFilter(*args):
804 """_object_cast_to_SoapPairFilter(Object o) -> SoapPairFilter"""
805 return _IMP_atom._object_cast_to_SoapPairFilter(*args)
806 _object_types.append(
"SmoothingFunction")
809 def _object_cast_to_SmoothingFunction(*args):
810 """_object_cast_to_SmoothingFunction(Object o) -> SmoothingFunction"""
811 return _IMP_atom._object_cast_to_SmoothingFunction(*args)
812 _object_types.append(
"StereochemistryPairFilter")
815 def _object_cast_to_StereochemistryPairFilter(*args):
816 """_object_cast_to_StereochemistryPairFilter(Object o) -> StereochemistryPairFilter"""
817 return _IMP_atom._object_cast_to_StereochemistryPairFilter(*args)
818 _object_types.append(
"VelocityScalingOptimizerState")
821 def _object_cast_to_VelocityScalingOptimizerState(*args):
822 """_object_cast_to_VelocityScalingOptimizerState(Object o) -> VelocityScalingOptimizerState"""
823 return _IMP_atom._object_cast_to_VelocityScalingOptimizerState(*args)
824 _object_types.append(
"WaterPDBSelector")
827 def _object_cast_to_WaterPDBSelector(*args):
828 """_object_cast_to_WaterPDBSelector(Object o) -> WaterPDBSelector"""
829 return _IMP_atom._object_cast_to_WaterPDBSelector(*args)
830 _object_types.append(
"WritePDBOptimizerState")
833 def _object_cast_to_WritePDBOptimizerState(*args):
834 """_object_cast_to_WritePDBOptimizerState(Object o) -> WritePDBOptimizerState"""
835 return _IMP_atom._object_cast_to_WritePDBOptimizerState(*args)
837 _plural_types.append(
"AtomTypes")
838 _value_types.append(
"AtomType")
840 CHARMMAtomTopologies=list
841 _plural_types.append(
"CHARMMAtomTopologies")
842 _value_types.append(
"CHARMMAtomTopology")
844 CHARMMBondEndpoints=list
845 _plural_types.append(
"CHARMMBondEndpoints")
846 _value_types.append(
"CHARMMBondEndpoint")
848 CHARMMBondParametersList=list
849 _plural_types.append(
"CHARMMBondParametersList")
850 _value_types.append(
"CHARMMBondParameters")
852 CHARMMDihedralParametersList=list
853 _plural_types.append(
"CHARMMDihedralParametersList")
854 _value_types.append(
"CHARMMDihedralParameters")
856 _object_types.append(
"CHARMMIdealResidueTopology")
859 def _object_cast_to_CHARMMIdealResidueTopology(*args):
860 """_object_cast_to_CHARMMIdealResidueTopology(Object o) -> CHARMMIdealResidueTopology"""
861 return _IMP_atom._object_cast_to_CHARMMIdealResidueTopology(*args)
862 CHARMMInternalCoordinates=list
863 _plural_types.append(
"CHARMMInternalCoordinates")
864 _value_types.append(
"CHARMMInternalCoordinate")
866 _object_types.append(
"CHARMMPatch")
869 def _object_cast_to_CHARMMPatch(*args):
870 """_object_cast_to_CHARMMPatch(Object o) -> CHARMMPatch"""
871 return _IMP_atom._object_cast_to_CHARMMPatch(*args)
872 _object_types.append(
"CHARMMResidueTopologyBase")
875 def _object_cast_to_CHARMMResidueTopologyBase(*args):
876 """_object_cast_to_CHARMMResidueTopologyBase(Object o) -> CHARMMResidueTopologyBase"""
877 return _IMP_atom._object_cast_to_CHARMMResidueTopologyBase(*args)
879 _plural_types.append(
"ResidueTypes")
880 _value_types.append(
"ResidueType")
883 _plural_types.append(
"Selections")
884 _value_types.append(
"Selection")
886 _object_types.append(
"RemoveRigidMotionOptimizerState")
889 def _object_cast_to_RemoveRigidMotionOptimizerState(*args):
890 """_object_cast_to_RemoveRigidMotionOptimizerState(Object o) -> RemoveRigidMotionOptimizerState"""
891 return _IMP_atom._object_cast_to_RemoveRigidMotionOptimizerState(*args)
892 _object_types.append(
"BerendsenThermostatOptimizerState")
895 def _object_cast_to_BerendsenThermostatOptimizerState(*args):
896 """_object_cast_to_BerendsenThermostatOptimizerState(Object o) -> BerendsenThermostatOptimizerState"""
897 return _IMP_atom._object_cast_to_BerendsenThermostatOptimizerState(*args)
898 _object_types.append(
"LangevinThermostatOptimizerState")
901 def _object_cast_to_LangevinThermostatOptimizerState(*args):
902 """_object_cast_to_LangevinThermostatOptimizerState(Object o) -> LangevinThermostatOptimizerState"""
903 return _IMP_atom._object_cast_to_LangevinThermostatOptimizerState(*args)
904 _object_types.append(
"SelectionGeometry")
907 def _object_cast_to_SelectionGeometry(*args):
908 """_object_cast_to_SelectionGeometry(Object o) -> SelectionGeometry"""
909 return _IMP_atom._object_cast_to_SelectionGeometry(*args)
910 _object_types.append(
"HierarchyGeometry")
913 def _object_cast_to_HierarchyGeometry(*args):
914 """_object_cast_to_HierarchyGeometry(Object o) -> HierarchyGeometry"""
915 return _IMP_atom._object_cast_to_HierarchyGeometry(*args)
916 _object_types.append(
"HierarchiesGeometry")
919 def _object_cast_to_HierarchiesGeometry(*args):
920 """_object_cast_to_HierarchiesGeometry(Object o) -> HierarchiesGeometry"""
921 return _IMP_atom._object_cast_to_HierarchiesGeometry(*args)
922 _object_types.append(
"BondGeometry")
925 def _object_cast_to_BondGeometry(*args):
926 """_object_cast_to_BondGeometry(Object o) -> BondGeometry"""
927 return _IMP_atom._object_cast_to_BondGeometry(*args)
928 _object_types.append(
"BondsGeometry")
931 def _object_cast_to_BondsGeometry(*args):
932 """_object_cast_to_BondsGeometry(Object o) -> BondsGeometry"""
933 return _IMP_atom._object_cast_to_BondsGeometry(*args)
935 _plural_types.append(
"CHARMMDihedrals")
936 _value_types.append(
"CHARMMDihedral")
939 _plural_types.append(
"CHARMMBonds")
940 _value_types.append(
"CHARMMBond")
943 _plural_types.append(
"CHARMMAngles")
944 _value_types.append(
"CHARMMAngle")
947 """Proxy of C++ IMP::atom::Bond class"""
948 __swig_setmethods__ = {}
949 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
950 __setattr__ =
lambda self, name, value: _swig_setattr(self, Bond, name, value)
951 __swig_getmethods__ = {}
952 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
953 __getattr__ =
lambda self, name: _swig_getattr(self, Bond, name)
954 def __init__(self, *args):
956 __init__(IMP::atom::Bond self) -> Bond
957 __init__(IMP::atom::Bond self, Model m, ::IMP::kernel::ParticleIndex id) -> Bond
958 __init__(IMP::atom::Bond self, _ParticleAdaptor d) -> Bond
960 this = _IMP_atom.new_Bond(*args)
961 try: self.this.append(this)
962 except: self.this = this
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_get_is_setup(*args):
1175 get_is_setup(_ParticleAdaptor p) -> bool
1176 Bond_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
1178 return _IMP_atom.Bond_get_is_setup(*args)
1180 def Bond_get_length_key():
1181 """Bond_get_length_key() -> FloatKey"""
1182 return _IMP_atom.Bond_get_length_key()
1185 """Proxy of C++ IMP::atom::Bonded class"""
1186 __swig_setmethods__ = {}
1187 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
1188 __setattr__ =
lambda self, name, value: _swig_setattr(self, Bonded, name, value)
1189 __swig_getmethods__ = {}
1190 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
1191 __getattr__ =
lambda self, name: _swig_getattr(self, Bonded, name)
1192 def __init__(self, *args):
1194 __init__(IMP::atom::Bonded self) -> Bonded
1195 __init__(IMP::atom::Bonded self, Model m, ::IMP::kernel::ParticleIndex id) -> Bonded
1196 __init__(IMP::atom::Bonded self, _ParticleAdaptor d) -> Bonded
1198 this = _IMP_atom.new_Bonded(*args)
1199 try: self.this.append(this)
1200 except: self.this = this
1201 def show(self, *args):
1203 show(Bonded self, _ostream out=std::cout)
1206 return _IMP_atom.Bonded_show(self, *args)
1208 def setup_particle(*args):
1210 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Bonded
1211 setup_particle(_ParticleAdaptor decorator) -> Bonded
1213 return _IMP_atom.Bonded_setup_particle(*args)
1215 if _newclass:setup_particle = staticmethod(setup_particle)
1216 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
1217 def get_is_setup(*args):
1219 get_is_setup(_ParticleAdaptor p) -> bool
1220 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
1222 return _IMP_atom.Bonded_get_is_setup(*args)
1224 if _newclass:get_is_setup = staticmethod(get_is_setup)
1225 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
1226 def get_number_of_bonds(self):
1227 """get_number_of_bonds(Bonded self) -> unsigned int"""
1228 return _IMP_atom.Bonded_get_number_of_bonds(self)
1230 def get_bond_indexes(self):
1231 """get_bond_indexes(Bonded self) -> IMP::kernel::ParticleIndexes"""
1232 return _IMP_atom.Bonded_get_bond_indexes(self)
1235 """get_bond(Bonded self, unsigned int i) -> Bond"""
1236 return _IMP_atom.Bonded_get_bond(self, *args)
1238 def get_bonded(self, *args):
1239 """get_bonded(Bonded self, unsigned int i) -> Bonded"""
1240 return _IMP_atom.Bonded_get_bonded(self, *args)
1242 def add_attribute(self, *args):
1244 add_attribute(Bonded self, FloatKey k, IMP::Float v, bool opt)
1245 add_attribute(Bonded self, FloatKey a0, IMP::Float a1)
1246 add_attribute(Bonded self, IntKey a0, IMP::Int a1)
1247 add_attribute(Bonded self, StringKey a0, IMP::String a1)
1248 add_attribute(Bonded self, ParticleIndexKey a0, Particle a1)
1249 add_attribute(Bonded self, ObjectKey a0, Object a1)
1251 return _IMP_atom.Bonded_add_attribute(self, *args)
1253 def get_value(self, *args):
1255 get_value(Bonded self, FloatKey a0) -> IMP::Float
1256 get_value(Bonded self, IntKey a0) -> IMP::Int
1257 get_value(Bonded self, StringKey a0) -> IMP::String
1258 get_value(Bonded self, ParticleIndexKey a0) -> Particle
1259 get_value(Bonded self, ObjectKey a0) -> Object
1261 return _IMP_atom.Bonded_get_value(self, *args)
1263 def set_value(self, *args):
1265 set_value(Bonded self, FloatKey a0, IMP::Float a1)
1266 set_value(Bonded self, IntKey a0, IMP::Int a1)
1267 set_value(Bonded self, StringKey a0, IMP::String a1)
1268 set_value(Bonded self, ParticleIndexKey a0, Particle a1)
1269 set_value(Bonded self, ObjectKey a0, Object a1)
1271 return _IMP_atom.Bonded_set_value(self, *args)
1273 def remove_attribute(self, *args):
1275 remove_attribute(Bonded self, FloatKey a0)
1276 remove_attribute(Bonded self, IntKey a0)
1277 remove_attribute(Bonded self, StringKey a0)
1278 remove_attribute(Bonded self, ParticleIndexKey a0)
1279 remove_attribute(Bonded self, ObjectKey a0)
1281 return _IMP_atom.Bonded_remove_attribute(self, *args)
1283 def has_attribute(self, *args):
1285 has_attribute(Bonded self, FloatKey a0) -> bool
1286 has_attribute(Bonded self, IntKey a0) -> bool
1287 has_attribute(Bonded self, StringKey a0) -> bool
1288 has_attribute(Bonded self, ParticleIndexKey a0) -> bool
1289 has_attribute(Bonded self, ObjectKey a0) -> bool
1291 return _IMP_atom.Bonded_has_attribute(self, *args)
1293 def get_derivative(self, *args):
1294 """get_derivative(Bonded self, FloatKey a0) -> double"""
1295 return _IMP_atom.Bonded_get_derivative(self, *args)
1298 """get_name(Bonded self) -> std::string"""
1299 return _IMP_atom.Bonded_get_name(self)
1301 def clear_caches(self):
1302 """clear_caches(Bonded self)"""
1303 return _IMP_atom.Bonded_clear_caches(self)
1305 def set_name(self, *args):
1306 """set_name(Bonded self, std::string a0)"""
1307 return _IMP_atom.Bonded_set_name(self, *args)
1310 """set_check_level(Bonded self, IMP::base::CheckLevel a0)"""
1311 return _IMP_atom.Bonded_set_check_level(self, *args)
1313 def add_to_derivative(self, *args):
1314 """add_to_derivative(Bonded self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1315 return _IMP_atom.Bonded_add_to_derivative(self, *args)
1317 def set_is_optimized(self, *args):
1318 """set_is_optimized(Bonded self, FloatKey a0, bool a1)"""
1319 return _IMP_atom.Bonded_set_is_optimized(self, *args)
1321 def get_is_optimized(self, *args):
1322 """get_is_optimized(Bonded self, FloatKey a0) -> bool"""
1323 return _IMP_atom.Bonded_get_is_optimized(self, *args)
1326 """get_check_level(Bonded self) -> IMP::base::CheckLevel"""
1327 return _IMP_atom.Bonded_get_check_level(self)
1329 def __eq__(self, *args):
1331 __eq__(Bonded self, Bonded o) -> bool
1332 __eq__(Bonded self, Particle d) -> bool
1334 return _IMP_atom.Bonded___eq__(self, *args)
1336 def __ne__(self, *args):
1338 __ne__(Bonded self, Bonded o) -> bool
1339 __ne__(Bonded self, Particle d) -> bool
1341 return _IMP_atom.Bonded___ne__(self, *args)
1343 def __le__(self, *args):
1345 __le__(Bonded self, Bonded o) -> bool
1346 __le__(Bonded self, Particle d) -> bool
1348 return _IMP_atom.Bonded___le__(self, *args)
1350 def __lt__(self, *args):
1352 __lt__(Bonded self, Bonded o) -> bool
1353 __lt__(Bonded self, Particle d) -> bool
1355 return _IMP_atom.Bonded___lt__(self, *args)
1357 def __ge__(self, *args):
1359 __ge__(Bonded self, Bonded o) -> bool
1360 __ge__(Bonded self, Particle d) -> bool
1362 return _IMP_atom.Bonded___ge__(self, *args)
1364 def __gt__(self, *args):
1366 __gt__(Bonded self, Bonded o) -> bool
1367 __gt__(Bonded self, Particle d) -> bool
1369 return _IMP_atom.Bonded___gt__(self, *args)
1372 """__str__(Bonded self) -> std::string"""
1373 return _IMP_atom.Bonded___str__(self)
1376 """__repr__(Bonded self) -> std::string"""
1377 return _IMP_atom.Bonded___repr__(self)
1379 __swig_destroy__ = _IMP_atom.delete_Bonded
1380 __del__ =
lambda self :
None;
1381 Bonded_swigregister = _IMP_atom.Bonded_swigregister
1382 Bonded_swigregister(Bonded)
1384 def Bonded_setup_particle(*args):
1386 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Bonded
1387 Bonded_setup_particle(_ParticleAdaptor decorator) -> Bonded
1389 return _IMP_atom.Bonded_setup_particle(*args)
1391 def Bonded_get_is_setup(*args):
1393 get_is_setup(_ParticleAdaptor p) -> bool
1394 Bonded_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
1396 return _IMP_atom.Bonded_get_is_setup(*args)
1401 create_custom_bond(Bonded a, Bonded b, IMP::Float length, IMP::Float stiffness=-1) -> Bond
1402 create_custom_bond(Bonded a, Bonded b, IMP::Float length) -> Bond
1404 return _IMP_atom.create_custom_bond(*args)
1408 create_bond(Bonded a, Bonded b, IMP::Int t) -> Bond
1409 create_bond(Bonded a, Bonded b, Bond o) -> Bond
1411 return _IMP_atom.create_bond(*args)
1414 """destroy_bond(Bond b)"""
1415 return _IMP_atom.destroy_bond(*args)
1418 """get_bond(Bonded a, Bonded b) -> Bond"""
1419 return _IMP_atom.get_bond(*args)
1421 """Proxy of C++ IMP::atom::BondGeometry class"""
1422 __swig_setmethods__ = {}
1424 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondGeometry, name, value)
1425 __swig_getmethods__ = {}
1427 __getattr__ =
lambda self, name: _swig_getattr(self, BondGeometry, name)
1428 def __init__(self, *args):
1430 __init__(IMP::atom::BondGeometry self, Particle p) -> BondGeometry
1431 __init__(IMP::atom::BondGeometry self, Bond d) -> BondGeometry
1433 this = _IMP_atom.new_BondGeometry(*args)
1434 try: self.this.append(this)
1435 except: self.this = this
1436 def get_version_info(self):
1437 """get_version_info(BondGeometry self) -> VersionInfo"""
1438 return _IMP_atom.BondGeometry_get_version_info(self)
1441 """__str__(BondGeometry self) -> std::string"""
1442 return _IMP_atom.BondGeometry___str__(self)
1445 """__repr__(BondGeometry self) -> std::string"""
1446 return _IMP_atom.BondGeometry___repr__(self)
1449 return _object_cast_to_BondGeometry(o)
1450 get_from = staticmethod(get_from)
1452 BondGeometry_swigregister = _IMP_atom.BondGeometry_swigregister
1453 BondGeometry_swigregister(BondGeometry)
1456 """Proxy of C++ IMP::atom::BondsGeometry class"""
1457 __swig_setmethods__ = {}
1459 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondsGeometry, name, value)
1460 __swig_getmethods__ = {}
1462 __getattr__ =
lambda self, name: _swig_getattr(self, BondsGeometry, name)
1463 def __init__(self, *args):
1464 """__init__(IMP::atom::BondsGeometry self, SingletonContainer sc) -> BondsGeometry"""
1465 this = _IMP_atom.new_BondsGeometry(*args)
1466 try: self.this.append(this)
1467 except: self.this = this
1468 def get_version_info(self):
1469 """get_version_info(BondsGeometry self) -> VersionInfo"""
1470 return _IMP_atom.BondsGeometry_get_version_info(self)
1473 """__str__(BondsGeometry self) -> std::string"""
1474 return _IMP_atom.BondsGeometry___str__(self)
1477 """__repr__(BondsGeometry self) -> std::string"""
1478 return _IMP_atom.BondsGeometry___repr__(self)
1481 return _object_cast_to_BondsGeometry(o)
1482 get_from = staticmethod(get_from)
1484 BondsGeometry_swigregister = _IMP_atom.BondsGeometry_swigregister
1485 BondsGeometry_swigregister(BondsGeometry)
1488 """Proxy of C++ IMP::atom::Hierarchy class"""
1489 __swig_setmethods__ = {}
1490 for _s
in [
IMP.core.Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
1491 __setattr__ =
lambda self, name, value: _swig_setattr(self, Hierarchy, name, value)
1492 __swig_getmethods__ = {}
1493 for _s
in [
IMP.core.Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
1494 __getattr__ =
lambda self, name: _swig_getattr(self, Hierarchy, name)
1495 def decorate_particle(*args):
1496 """decorate_particle(Particle p) -> Hierarchy"""
1497 return _IMP_atom.Hierarchy_decorate_particle(*args)
1499 if _newclass:decorate_particle = staticmethod(decorate_particle)
1500 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
1501 def particle_is_instance(*args):
1503 particle_is_instance(Particle p) -> bool
1504 particle_is_instance(Model m, IMP::kernel::ParticleIndex p) -> bool
1506 return _IMP_atom.Hierarchy_particle_is_instance(*args)
1508 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
1509 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
1510 def __init__(self, *args):
1512 __init__(IMP::atom::Hierarchy self, Model m, IMP::kernel::ParticleIndex pi) -> Hierarchy
1513 __init__(IMP::atom::Hierarchy self, _ParticleAdaptor pi) -> Hierarchy
1514 __init__(IMP::atom::Hierarchy self) -> Hierarchy
1515 __init__(IMP::atom::Hierarchy self, Hierarchy h) -> Hierarchy
1517 this = _IMP_atom.new_Hierarchy(*args)
1518 try: self.this.append(this)
1519 except: self.this = this
1520 def setup_particle(*args):
1522 setup_particle(Particle p, _ParticleIndexesAdaptor children) -> Hierarchy
1523 setup_particle(Particle p) -> Hierarchy
1524 setup_particle(Model m, IMP::kernel::ParticleIndex pi, _ParticleIndexesAdaptor children=IMP::kernel::ParticleIndexesAdaptor()) -> Hierarchy
1525 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Hierarchy
1527 return _IMP_atom.Hierarchy_setup_particle(*args)
1529 if _newclass:setup_particle = staticmethod(setup_particle)
1530 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
1531 def get_is_setup(*args):
1533 get_is_setup(Particle p) -> bool
1534 get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
1536 return _IMP_atom.Hierarchy_get_is_setup(*args)
1538 if _newclass:get_is_setup = staticmethod(get_is_setup)
1539 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
1540 def get_is_valid(self, *args):
1541 """get_is_valid(Hierarchy self, bool print_info) -> bool"""
1542 return _IMP_atom.Hierarchy_get_is_valid(self, *args)
1544 def add_child(self, *args):
1545 """add_child(Hierarchy self, Hierarchy o)"""
1546 return _IMP_atom.Hierarchy_add_child(self, *args)
1548 def get_child(self, *args):
1549 """get_child(Hierarchy self, unsigned int i) -> Hierarchy"""
1550 return _IMP_atom.Hierarchy_get_child(self, *args)
1552 def get_children(self):
1553 """get_children(Hierarchy self) -> IMP::atom::Hierarchies"""
1554 return _IMP_atom.Hierarchy_get_children(self)
1556 def get_parent(self):
1557 """get_parent(Hierarchy self) -> Hierarchy"""
1558 return _IMP_atom.Hierarchy_get_parent(self)
1560 def get_as_atom(self):
1561 """get_as_atom(Hierarchy self) -> Atom"""
1562 return _IMP_atom.Hierarchy_get_as_atom(self)
1564 def get_as_residue(self):
1565 """get_as_residue(Hierarchy self) -> Residue"""
1566 return _IMP_atom.Hierarchy_get_as_residue(self)
1568 def get_as_chain(self):
1569 """get_as_chain(Hierarchy self) -> Chain"""
1570 return _IMP_atom.Hierarchy_get_as_chain(self)
1572 def get_as_molecule(self):
1573 """get_as_molecule(Hierarchy self) -> Molecule"""
1574 return _IMP_atom.Hierarchy_get_as_molecule(self)
1576 def get_as_domain(self):
1577 """get_as_domain(Hierarchy self) -> Domain"""
1578 return _IMP_atom.Hierarchy_get_as_domain(self)
1580 def get_as_fragment(self):
1581 """get_as_fragment(Hierarchy self) -> Fragment"""
1582 return _IMP_atom.Hierarchy_get_as_fragment(self)
1584 def get_as_xyz(self):
1585 """get_as_xyz(Hierarchy self) -> XYZ"""
1586 return _IMP_atom.Hierarchy_get_as_xyz(self)
1588 def get_as_xyzr(self):
1589 """get_as_xyzr(Hierarchy self) -> XYZR"""
1590 return _IMP_atom.Hierarchy_get_as_xyzr(self)
1592 def get_as_mass(self):
1593 """get_as_mass(Hierarchy self) -> Mass"""
1594 return _IMP_atom.Hierarchy_get_as_mass(self)
1596 def get_as_state(self):
1597 """get_as_state(Hierarchy self) -> State"""
1598 return _IMP_atom.Hierarchy_get_as_state(self)
1601 """get_traits() -> HierarchyTraits"""
1602 return _IMP_atom.Hierarchy_get_traits()
1604 if _newclass:get_traits = staticmethod(get_traits)
1605 __swig_getmethods__[
"get_traits"] =
lambda x: get_traits
1606 def show(self, *args):
1608 show(Hierarchy self, _ostream out, std::string delimiter)
1609 show(Hierarchy self, _ostream out=std::cout)
1610 show(Hierarchy self)
1612 return _IMP_atom.Hierarchy_show(self, *args)
1614 def add_attribute(self, *args):
1616 add_attribute(Hierarchy self, FloatKey k, IMP::Float v, bool opt)
1617 add_attribute(Hierarchy self, FloatKey a0, IMP::Float a1)
1618 add_attribute(Hierarchy self, IntKey a0, IMP::Int a1)
1619 add_attribute(Hierarchy self, StringKey a0, IMP::String a1)
1620 add_attribute(Hierarchy self, ParticleIndexKey a0, Particle a1)
1621 add_attribute(Hierarchy self, ObjectKey a0, Object a1)
1623 return _IMP_atom.Hierarchy_add_attribute(self, *args)
1625 def get_value(self, *args):
1627 get_value(Hierarchy self, FloatKey a0) -> IMP::Float
1628 get_value(Hierarchy self, IntKey a0) -> IMP::Int
1629 get_value(Hierarchy self, StringKey a0) -> IMP::String
1630 get_value(Hierarchy self, ParticleIndexKey a0) -> Particle
1631 get_value(Hierarchy self, ObjectKey a0) -> Object
1633 return _IMP_atom.Hierarchy_get_value(self, *args)
1635 def set_value(self, *args):
1637 set_value(Hierarchy self, FloatKey a0, IMP::Float a1)
1638 set_value(Hierarchy self, IntKey a0, IMP::Int a1)
1639 set_value(Hierarchy self, StringKey a0, IMP::String a1)
1640 set_value(Hierarchy self, ParticleIndexKey a0, Particle a1)
1641 set_value(Hierarchy self, ObjectKey a0, Object a1)
1643 return _IMP_atom.Hierarchy_set_value(self, *args)
1645 def remove_attribute(self, *args):
1647 remove_attribute(Hierarchy self, FloatKey a0)
1648 remove_attribute(Hierarchy self, IntKey a0)
1649 remove_attribute(Hierarchy self, StringKey a0)
1650 remove_attribute(Hierarchy self, ParticleIndexKey a0)
1651 remove_attribute(Hierarchy self, ObjectKey a0)
1653 return _IMP_atom.Hierarchy_remove_attribute(self, *args)
1655 def has_attribute(self, *args):
1657 has_attribute(Hierarchy self, FloatKey a0) -> bool
1658 has_attribute(Hierarchy self, IntKey a0) -> bool
1659 has_attribute(Hierarchy self, StringKey a0) -> bool
1660 has_attribute(Hierarchy self, ParticleIndexKey a0) -> bool
1661 has_attribute(Hierarchy self, ObjectKey a0) -> bool
1663 return _IMP_atom.Hierarchy_has_attribute(self, *args)
1665 def get_derivative(self, *args):
1666 """get_derivative(Hierarchy self, FloatKey a0) -> double"""
1667 return _IMP_atom.Hierarchy_get_derivative(self, *args)
1670 """get_name(Hierarchy self) -> std::string"""
1671 return _IMP_atom.Hierarchy_get_name(self)
1673 def clear_caches(self):
1674 """clear_caches(Hierarchy self)"""
1675 return _IMP_atom.Hierarchy_clear_caches(self)
1677 def set_name(self, *args):
1678 """set_name(Hierarchy self, std::string a0)"""
1679 return _IMP_atom.Hierarchy_set_name(self, *args)
1682 """set_check_level(Hierarchy self, IMP::base::CheckLevel a0)"""
1683 return _IMP_atom.Hierarchy_set_check_level(self, *args)
1685 def add_to_derivative(self, *args):
1686 """add_to_derivative(Hierarchy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1687 return _IMP_atom.Hierarchy_add_to_derivative(self, *args)
1689 def set_is_optimized(self, *args):
1690 """set_is_optimized(Hierarchy self, FloatKey a0, bool a1)"""
1691 return _IMP_atom.Hierarchy_set_is_optimized(self, *args)
1693 def get_is_optimized(self, *args):
1694 """get_is_optimized(Hierarchy self, FloatKey a0) -> bool"""
1695 return _IMP_atom.Hierarchy_get_is_optimized(self, *args)
1698 """get_check_level(Hierarchy self) -> IMP::base::CheckLevel"""
1699 return _IMP_atom.Hierarchy_get_check_level(self)
1701 def __eq__(self, *args):
1703 __eq__(Hierarchy self, Hierarchy o) -> bool
1704 __eq__(Hierarchy self, Particle d) -> bool
1706 return _IMP_atom.Hierarchy___eq__(self, *args)
1708 def __ne__(self, *args):
1710 __ne__(Hierarchy self, Hierarchy o) -> bool
1711 __ne__(Hierarchy self, Particle d) -> bool
1713 return _IMP_atom.Hierarchy___ne__(self, *args)
1715 def __le__(self, *args):
1717 __le__(Hierarchy self, Hierarchy o) -> bool
1718 __le__(Hierarchy self, Particle d) -> bool
1720 return _IMP_atom.Hierarchy___le__(self, *args)
1722 def __lt__(self, *args):
1724 __lt__(Hierarchy self, Hierarchy o) -> bool
1725 __lt__(Hierarchy self, Particle d) -> bool
1727 return _IMP_atom.Hierarchy___lt__(self, *args)
1729 def __ge__(self, *args):
1731 __ge__(Hierarchy self, Hierarchy o) -> bool
1732 __ge__(Hierarchy self, Particle d) -> bool
1734 return _IMP_atom.Hierarchy___ge__(self, *args)
1736 def __gt__(self, *args):
1738 __gt__(Hierarchy self, Hierarchy o) -> bool
1739 __gt__(Hierarchy self, Particle d) -> bool
1741 return _IMP_atom.Hierarchy___gt__(self, *args)
1744 """__str__(Hierarchy self) -> std::string"""
1745 return _IMP_atom.Hierarchy___str__(self)
1748 """__repr__(Hierarchy self) -> std::string"""
1749 return _IMP_atom.Hierarchy___repr__(self)
1751 __swig_destroy__ = _IMP_atom.delete_Hierarchy
1752 __del__ =
lambda self :
None;
1753 Hierarchy_swigregister = _IMP_atom.Hierarchy_swigregister
1754 Hierarchy_swigregister(Hierarchy)
1756 def Hierarchy_decorate_particle(*args):
1757 """Hierarchy_decorate_particle(Particle p) -> Hierarchy"""
1758 return _IMP_atom.Hierarchy_decorate_particle(*args)
1760 def Hierarchy_particle_is_instance(*args):
1762 particle_is_instance(Particle p) -> bool
1763 Hierarchy_particle_is_instance(Model m, IMP::kernel::ParticleIndex p) -> bool
1765 return _IMP_atom.Hierarchy_particle_is_instance(*args)
1767 def Hierarchy_setup_particle(*args):
1769 setup_particle(Particle p, _ParticleIndexesAdaptor children) -> Hierarchy
1770 setup_particle(Particle p) -> Hierarchy
1771 setup_particle(Model m, IMP::kernel::ParticleIndex pi, _ParticleIndexesAdaptor children=IMP::kernel::ParticleIndexesAdaptor()) -> Hierarchy
1772 Hierarchy_setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Hierarchy
1774 return _IMP_atom.Hierarchy_setup_particle(*args)
1776 def Hierarchy_get_is_setup(*args):
1778 get_is_setup(Particle p) -> bool
1779 Hierarchy_get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
1781 return _IMP_atom.Hierarchy_get_is_setup(*args)
1783 def Hierarchy_get_traits():
1784 """Hierarchy_get_traits() -> HierarchyTraits"""
1785 return _IMP_atom.Hierarchy_get_traits()
1787 ATOM_TYPE = _IMP_atom.ATOM_TYPE
1788 RESIDUE_TYPE = _IMP_atom.RESIDUE_TYPE
1789 CHAIN_TYPE = _IMP_atom.CHAIN_TYPE
1790 MOLECULE_TYPE = _IMP_atom.MOLECULE_TYPE
1791 DOMAIN_TYPE = _IMP_atom.DOMAIN_TYPE
1792 FRAGMENT_TYPE = _IMP_atom.FRAGMENT_TYPE
1793 XYZ_TYPE = _IMP_atom.XYZ_TYPE
1794 XYZR_TYPE = _IMP_atom.XYZR_TYPE
1795 MASS_TYPE = _IMP_atom.MASS_TYPE
1796 STATE_TYPE = _IMP_atom.STATE_TYPE
1799 """get_by_type(Hierarchy mhd, IMP::atom::GetByType t) -> IMP::atom::Hierarchies"""
1800 return _IMP_atom.get_by_type(*args)
1803 """create_fragment(IMP::atom::Hierarchies const & ps) -> Hierarchy"""
1804 return _IMP_atom.create_fragment(*args)
1807 """get_internal_bonds(Hierarchy mhd) -> IMP::atom::Bonds"""
1808 return _IMP_atom.get_internal_bonds(*args)
1811 """get_root(Hierarchy h) -> Hierarchy"""
1812 return _IMP_atom.get_root(*args)
1816 show(Hierarchy h, _ostream out=std::cout)
1819 return _IMP_atom.show(*args)
1823 create_rigid_body(IMP::atom::Hierarchies const & h, std::string name=std::string("created rigid body")) -> RigidBody
1824 create_rigid_body(IMP::atom::Hierarchies const & h) -> RigidBody
1825 create_rigid_body(Hierarchy h) -> RigidBody
1827 return _IMP_atom.create_rigid_body(*args)
1830 """create_compatible_rigid_body(Hierarchy h, Hierarchy reference) -> RigidBody"""
1831 return _IMP_atom.create_compatible_rigid_body(*args)
1833 def setup_as_rigid_body(*args):
1834 """setup_as_rigid_body(Hierarchy h) -> RigidBody"""
1835 return _IMP_atom.setup_as_rigid_body(*args)
1838 """get_is_heterogen(Hierarchy h) -> bool"""
1839 return _IMP_atom.get_is_heterogen(*args)
1842 """create_clone(Hierarchy d) -> Hierarchy"""
1843 return _IMP_atom.create_clone(*args)
1846 """create_clone_one(Hierarchy d) -> Hierarchy"""
1847 return _IMP_atom.create_clone_one(*args)
1850 """destroy(Hierarchy d)"""
1851 return _IMP_atom.destroy(*args)
1854 """get_bounding_box(Hierarchy h) -> BoundingBox3D"""
1855 return _IMP_atom.get_bounding_box(*args)
1858 """get_bounding_sphere(Hierarchy h) -> Sphere3D"""
1859 return _IMP_atom.get_bounding_sphere(*args)
1861 """Proxy of C++ IMP::atom::Angle class"""
1862 __swig_setmethods__ = {}
1863 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
1864 __setattr__ =
lambda self, name, value: _swig_setattr(self, Angle, name, value)
1865 __swig_getmethods__ = {}
1866 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
1867 __getattr__ =
lambda self, name: _swig_getattr(self, Angle, name)
1868 def __init__(self, *args):
1870 __init__(IMP::atom::Angle self) -> Angle
1871 __init__(IMP::atom::Angle self, Model m, ::IMP::kernel::ParticleIndex id) -> Angle
1872 __init__(IMP::atom::Angle self, _ParticleAdaptor d) -> Angle
1874 this = _IMP_atom.new_Angle(*args)
1875 try: self.this.append(this)
1876 except: self.this = this
1877 def show(self, *args):
1879 show(Angle self, _ostream out=std::cout)
1882 return _IMP_atom.Angle_show(self, *args)
1884 def setup_particle(*args):
1886 setup_particle(Model m, IMP::kernel::ParticleIndex pi, XYZ a, XYZ b, XYZ c) -> Angle
1887 setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c) -> Angle
1889 return _IMP_atom.Angle_setup_particle(*args)
1891 if _newclass:setup_particle = staticmethod(setup_particle)
1892 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
1893 def get_is_setup(*args):
1895 get_is_setup(_ParticleAdaptor p) -> bool
1896 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
1898 return _IMP_atom.Angle_get_is_setup(*args)
1900 if _newclass:get_is_setup = staticmethod(get_is_setup)
1901 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
1902 def get_particle(self, *args):
1904 get_particle(Angle self) -> Particle
1905 get_particle(Angle self, unsigned int i) -> Particle
1907 return _IMP_atom.Angle_get_particle(self, *args)
1909 def get_ideal(self):
1910 """get_ideal(Angle self) -> IMP::Float"""
1911 return _IMP_atom.Angle_get_ideal(self)
1913 def set_ideal(self, *args):
1914 """set_ideal(Angle self, IMP::Float t)"""
1915 return _IMP_atom.Angle_set_ideal(self, *args)
1917 def get_stiffness(self):
1918 """get_stiffness(Angle self) -> IMP::Float"""
1919 return _IMP_atom.Angle_get_stiffness(self)
1921 def set_stiffness(self, *args):
1922 """set_stiffness(Angle self, IMP::Float t)"""
1923 return _IMP_atom.Angle_set_stiffness(self, *args)
1925 def get_particle_key(*args):
1926 """get_particle_key(unsigned int i) -> ParticleIndexKey"""
1927 return _IMP_atom.Angle_get_particle_key(*args)
1929 if _newclass:get_particle_key = staticmethod(get_particle_key)
1930 __swig_getmethods__[
"get_particle_key"] =
lambda x: get_particle_key
1931 def get_ideal_key():
1932 """get_ideal_key() -> FloatKey"""
1933 return _IMP_atom.Angle_get_ideal_key()
1935 if _newclass:get_ideal_key = staticmethod(get_ideal_key)
1936 __swig_getmethods__[
"get_ideal_key"] =
lambda x: get_ideal_key
1937 def get_stiffness_key():
1938 """get_stiffness_key() -> FloatKey"""
1939 return _IMP_atom.Angle_get_stiffness_key()
1941 if _newclass:get_stiffness_key = staticmethod(get_stiffness_key)
1942 __swig_getmethods__[
"get_stiffness_key"] =
lambda x: get_stiffness_key
1943 def add_attribute(self, *args):
1945 add_attribute(Angle self, FloatKey k, IMP::Float v, bool opt)
1946 add_attribute(Angle self, FloatKey a0, IMP::Float a1)
1947 add_attribute(Angle self, IntKey a0, IMP::Int a1)
1948 add_attribute(Angle self, StringKey a0, IMP::String a1)
1949 add_attribute(Angle self, ParticleIndexKey a0, Particle a1)
1950 add_attribute(Angle self, ObjectKey a0, Object a1)
1952 return _IMP_atom.Angle_add_attribute(self, *args)
1954 def get_value(self, *args):
1956 get_value(Angle self, FloatKey a0) -> IMP::Float
1957 get_value(Angle self, IntKey a0) -> IMP::Int
1958 get_value(Angle self, StringKey a0) -> IMP::String
1959 get_value(Angle self, ParticleIndexKey a0) -> Particle
1960 get_value(Angle self, ObjectKey a0) -> Object
1962 return _IMP_atom.Angle_get_value(self, *args)
1964 def set_value(self, *args):
1966 set_value(Angle self, FloatKey a0, IMP::Float a1)
1967 set_value(Angle self, IntKey a0, IMP::Int a1)
1968 set_value(Angle self, StringKey a0, IMP::String a1)
1969 set_value(Angle self, ParticleIndexKey a0, Particle a1)
1970 set_value(Angle self, ObjectKey a0, Object a1)
1972 return _IMP_atom.Angle_set_value(self, *args)
1974 def remove_attribute(self, *args):
1976 remove_attribute(Angle self, FloatKey a0)
1977 remove_attribute(Angle self, IntKey a0)
1978 remove_attribute(Angle self, StringKey a0)
1979 remove_attribute(Angle self, ParticleIndexKey a0)
1980 remove_attribute(Angle self, ObjectKey a0)
1982 return _IMP_atom.Angle_remove_attribute(self, *args)
1984 def has_attribute(self, *args):
1986 has_attribute(Angle self, FloatKey a0) -> bool
1987 has_attribute(Angle self, IntKey a0) -> bool
1988 has_attribute(Angle self, StringKey a0) -> bool
1989 has_attribute(Angle self, ParticleIndexKey a0) -> bool
1990 has_attribute(Angle self, ObjectKey a0) -> bool
1992 return _IMP_atom.Angle_has_attribute(self, *args)
1994 def get_derivative(self, *args):
1995 """get_derivative(Angle self, FloatKey a0) -> double"""
1996 return _IMP_atom.Angle_get_derivative(self, *args)
1999 """get_name(Angle self) -> std::string"""
2000 return _IMP_atom.Angle_get_name(self)
2002 def clear_caches(self):
2003 """clear_caches(Angle self)"""
2004 return _IMP_atom.Angle_clear_caches(self)
2006 def set_name(self, *args):
2007 """set_name(Angle self, std::string a0)"""
2008 return _IMP_atom.Angle_set_name(self, *args)
2011 """set_check_level(Angle self, IMP::base::CheckLevel a0)"""
2012 return _IMP_atom.Angle_set_check_level(self, *args)
2014 def add_to_derivative(self, *args):
2015 """add_to_derivative(Angle self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2016 return _IMP_atom.Angle_add_to_derivative(self, *args)
2018 def set_is_optimized(self, *args):
2019 """set_is_optimized(Angle self, FloatKey a0, bool a1)"""
2020 return _IMP_atom.Angle_set_is_optimized(self, *args)
2022 def get_is_optimized(self, *args):
2023 """get_is_optimized(Angle self, FloatKey a0) -> bool"""
2024 return _IMP_atom.Angle_get_is_optimized(self, *args)
2027 """get_check_level(Angle self) -> IMP::base::CheckLevel"""
2028 return _IMP_atom.Angle_get_check_level(self)
2030 def __eq__(self, *args):
2032 __eq__(Angle self, Angle o) -> bool
2033 __eq__(Angle self, Particle d) -> bool
2035 return _IMP_atom.Angle___eq__(self, *args)
2037 def __ne__(self, *args):
2039 __ne__(Angle self, Angle o) -> bool
2040 __ne__(Angle self, Particle d) -> bool
2042 return _IMP_atom.Angle___ne__(self, *args)
2044 def __le__(self, *args):
2046 __le__(Angle self, Angle o) -> bool
2047 __le__(Angle self, Particle d) -> bool
2049 return _IMP_atom.Angle___le__(self, *args)
2051 def __lt__(self, *args):
2053 __lt__(Angle self, Angle o) -> bool
2054 __lt__(Angle self, Particle d) -> bool
2056 return _IMP_atom.Angle___lt__(self, *args)
2058 def __ge__(self, *args):
2060 __ge__(Angle self, Angle o) -> bool
2061 __ge__(Angle self, Particle d) -> bool
2063 return _IMP_atom.Angle___ge__(self, *args)
2065 def __gt__(self, *args):
2067 __gt__(Angle self, Angle o) -> bool
2068 __gt__(Angle self, Particle d) -> bool
2070 return _IMP_atom.Angle___gt__(self, *args)
2073 """__str__(Angle self) -> std::string"""
2074 return _IMP_atom.Angle___str__(self)
2077 """__repr__(Angle self) -> std::string"""
2078 return _IMP_atom.Angle___repr__(self)
2080 __swig_destroy__ = _IMP_atom.delete_Angle
2081 __del__ =
lambda self :
None;
2082 Angle_swigregister = _IMP_atom.Angle_swigregister
2083 Angle_swigregister(Angle)
2085 def Angle_setup_particle(*args):
2087 setup_particle(Model m, IMP::kernel::ParticleIndex pi, XYZ a, XYZ b, XYZ c) -> Angle
2088 Angle_setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c) -> Angle
2090 return _IMP_atom.Angle_setup_particle(*args)
2092 def Angle_get_is_setup(*args):
2094 get_is_setup(_ParticleAdaptor p) -> bool
2095 Angle_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
2097 return _IMP_atom.Angle_get_is_setup(*args)
2099 def Angle_get_particle_key(*args):
2100 """Angle_get_particle_key(unsigned int i) -> ParticleIndexKey"""
2101 return _IMP_atom.Angle_get_particle_key(*args)
2103 def Angle_get_ideal_key():
2104 """Angle_get_ideal_key() -> FloatKey"""
2105 return _IMP_atom.Angle_get_ideal_key()
2107 def Angle_get_stiffness_key():
2108 """Angle_get_stiffness_key() -> FloatKey"""
2109 return _IMP_atom.Angle_get_stiffness_key()
2112 """Proxy of C++ IMP::atom::Dihedral class"""
2113 __swig_setmethods__ = {}
2114 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2115 __setattr__ =
lambda self, name, value: _swig_setattr(self, Dihedral, name, value)
2116 __swig_getmethods__ = {}
2117 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2118 __getattr__ =
lambda self, name: _swig_getattr(self, Dihedral, name)
2119 def __init__(self, *args):
2121 __init__(IMP::atom::Dihedral self) -> Dihedral
2122 __init__(IMP::atom::Dihedral self, Model m, ::IMP::kernel::ParticleIndex id) -> Dihedral
2123 __init__(IMP::atom::Dihedral self, _ParticleAdaptor d) -> Dihedral
2125 this = _IMP_atom.new_Dihedral(*args)
2126 try: self.this.append(this)
2127 except: self.this = this
2128 def show(self, *args):
2130 show(Dihedral self, _ostream out=std::cout)
2133 return _IMP_atom.Dihedral_show(self, *args)
2135 def setup_particle(*args):
2137 setup_particle(Model m, IMP::kernel::ParticleIndex pi, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2138 setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2140 return _IMP_atom.Dihedral_setup_particle(*args)
2142 if _newclass:setup_particle = staticmethod(setup_particle)
2143 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
2144 def get_is_setup(*args):
2146 get_is_setup(_ParticleAdaptor p) -> bool
2147 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
2149 return _IMP_atom.Dihedral_get_is_setup(*args)
2151 if _newclass:get_is_setup = staticmethod(get_is_setup)
2152 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
2153 def get_particle(self, *args):
2155 get_particle(Dihedral self) -> Particle
2156 get_particle(Dihedral self, unsigned int i) -> Particle
2158 return _IMP_atom.Dihedral_get_particle(self, *args)
2160 def get_ideal(self):
2161 """get_ideal(Dihedral self) -> IMP::Float"""
2162 return _IMP_atom.Dihedral_get_ideal(self)
2164 def set_ideal(self, *args):
2165 """set_ideal(Dihedral self, IMP::Float t)"""
2166 return _IMP_atom.Dihedral_set_ideal(self, *args)
2168 def get_multiplicity(self):
2169 """get_multiplicity(Dihedral self) -> IMP::Int"""
2170 return _IMP_atom.Dihedral_get_multiplicity(self)
2172 def set_multiplicity(self, *args):
2173 """set_multiplicity(Dihedral self, IMP::Int t)"""
2174 return _IMP_atom.Dihedral_set_multiplicity(self, *args)
2176 def get_stiffness(self):
2177 """get_stiffness(Dihedral self) -> IMP::Float"""
2178 return _IMP_atom.Dihedral_get_stiffness(self)
2180 def set_stiffness(self, *args):
2181 """set_stiffness(Dihedral self, IMP::Float t)"""
2182 return _IMP_atom.Dihedral_set_stiffness(self, *args)
2184 def get_particle_key(*args):
2185 """get_particle_key(unsigned int i) -> ParticleIndexKey"""
2186 return _IMP_atom.Dihedral_get_particle_key(*args)
2188 if _newclass:get_particle_key = staticmethod(get_particle_key)
2189 __swig_getmethods__[
"get_particle_key"] =
lambda x: get_particle_key
2190 def get_ideal_key():
2191 """get_ideal_key() -> FloatKey"""
2192 return _IMP_atom.Dihedral_get_ideal_key()
2194 if _newclass:get_ideal_key = staticmethod(get_ideal_key)
2195 __swig_getmethods__[
"get_ideal_key"] =
lambda x: get_ideal_key
2196 def get_multiplicity_key():
2197 """get_multiplicity_key() -> IntKey"""
2198 return _IMP_atom.Dihedral_get_multiplicity_key()
2200 if _newclass:get_multiplicity_key = staticmethod(get_multiplicity_key)
2201 __swig_getmethods__[
"get_multiplicity_key"] =
lambda x: get_multiplicity_key
2202 def get_stiffness_key():
2203 """get_stiffness_key() -> FloatKey"""
2204 return _IMP_atom.Dihedral_get_stiffness_key()
2206 if _newclass:get_stiffness_key = staticmethod(get_stiffness_key)
2207 __swig_getmethods__[
"get_stiffness_key"] =
lambda x: get_stiffness_key
2208 def add_attribute(self, *args):
2210 add_attribute(Dihedral self, FloatKey k, IMP::Float v, bool opt)
2211 add_attribute(Dihedral self, FloatKey a0, IMP::Float a1)
2212 add_attribute(Dihedral self, IntKey a0, IMP::Int a1)
2213 add_attribute(Dihedral self, StringKey a0, IMP::String a1)
2214 add_attribute(Dihedral self, ParticleIndexKey a0, Particle a1)
2215 add_attribute(Dihedral self, ObjectKey a0, Object a1)
2217 return _IMP_atom.Dihedral_add_attribute(self, *args)
2219 def get_value(self, *args):
2221 get_value(Dihedral self, FloatKey a0) -> IMP::Float
2222 get_value(Dihedral self, IntKey a0) -> IMP::Int
2223 get_value(Dihedral self, StringKey a0) -> IMP::String
2224 get_value(Dihedral self, ParticleIndexKey a0) -> Particle
2225 get_value(Dihedral self, ObjectKey a0) -> Object
2227 return _IMP_atom.Dihedral_get_value(self, *args)
2229 def set_value(self, *args):
2231 set_value(Dihedral self, FloatKey a0, IMP::Float a1)
2232 set_value(Dihedral self, IntKey a0, IMP::Int a1)
2233 set_value(Dihedral self, StringKey a0, IMP::String a1)
2234 set_value(Dihedral self, ParticleIndexKey a0, Particle a1)
2235 set_value(Dihedral self, ObjectKey a0, Object a1)
2237 return _IMP_atom.Dihedral_set_value(self, *args)
2239 def remove_attribute(self, *args):
2241 remove_attribute(Dihedral self, FloatKey a0)
2242 remove_attribute(Dihedral self, IntKey a0)
2243 remove_attribute(Dihedral self, StringKey a0)
2244 remove_attribute(Dihedral self, ParticleIndexKey a0)
2245 remove_attribute(Dihedral self, ObjectKey a0)
2247 return _IMP_atom.Dihedral_remove_attribute(self, *args)
2249 def has_attribute(self, *args):
2251 has_attribute(Dihedral self, FloatKey a0) -> bool
2252 has_attribute(Dihedral self, IntKey a0) -> bool
2253 has_attribute(Dihedral self, StringKey a0) -> bool
2254 has_attribute(Dihedral self, ParticleIndexKey a0) -> bool
2255 has_attribute(Dihedral self, ObjectKey a0) -> bool
2257 return _IMP_atom.Dihedral_has_attribute(self, *args)
2259 def get_derivative(self, *args):
2260 """get_derivative(Dihedral self, FloatKey a0) -> double"""
2261 return _IMP_atom.Dihedral_get_derivative(self, *args)
2264 """get_name(Dihedral self) -> std::string"""
2265 return _IMP_atom.Dihedral_get_name(self)
2267 def clear_caches(self):
2268 """clear_caches(Dihedral self)"""
2269 return _IMP_atom.Dihedral_clear_caches(self)
2271 def set_name(self, *args):
2272 """set_name(Dihedral self, std::string a0)"""
2273 return _IMP_atom.Dihedral_set_name(self, *args)
2276 """set_check_level(Dihedral self, IMP::base::CheckLevel a0)"""
2277 return _IMP_atom.Dihedral_set_check_level(self, *args)
2279 def add_to_derivative(self, *args):
2280 """add_to_derivative(Dihedral self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2281 return _IMP_atom.Dihedral_add_to_derivative(self, *args)
2283 def set_is_optimized(self, *args):
2284 """set_is_optimized(Dihedral self, FloatKey a0, bool a1)"""
2285 return _IMP_atom.Dihedral_set_is_optimized(self, *args)
2287 def get_is_optimized(self, *args):
2288 """get_is_optimized(Dihedral self, FloatKey a0) -> bool"""
2289 return _IMP_atom.Dihedral_get_is_optimized(self, *args)
2292 """get_check_level(Dihedral self) -> IMP::base::CheckLevel"""
2293 return _IMP_atom.Dihedral_get_check_level(self)
2295 def __eq__(self, *args):
2297 __eq__(Dihedral self, Dihedral o) -> bool
2298 __eq__(Dihedral self, Particle d) -> bool
2300 return _IMP_atom.Dihedral___eq__(self, *args)
2302 def __ne__(self, *args):
2304 __ne__(Dihedral self, Dihedral o) -> bool
2305 __ne__(Dihedral self, Particle d) -> bool
2307 return _IMP_atom.Dihedral___ne__(self, *args)
2309 def __le__(self, *args):
2311 __le__(Dihedral self, Dihedral o) -> bool
2312 __le__(Dihedral self, Particle d) -> bool
2314 return _IMP_atom.Dihedral___le__(self, *args)
2316 def __lt__(self, *args):
2318 __lt__(Dihedral self, Dihedral o) -> bool
2319 __lt__(Dihedral self, Particle d) -> bool
2321 return _IMP_atom.Dihedral___lt__(self, *args)
2323 def __ge__(self, *args):
2325 __ge__(Dihedral self, Dihedral o) -> bool
2326 __ge__(Dihedral self, Particle d) -> bool
2328 return _IMP_atom.Dihedral___ge__(self, *args)
2330 def __gt__(self, *args):
2332 __gt__(Dihedral self, Dihedral o) -> bool
2333 __gt__(Dihedral self, Particle d) -> bool
2335 return _IMP_atom.Dihedral___gt__(self, *args)
2338 """__str__(Dihedral self) -> std::string"""
2339 return _IMP_atom.Dihedral___str__(self)
2342 """__repr__(Dihedral self) -> std::string"""
2343 return _IMP_atom.Dihedral___repr__(self)
2345 __swig_destroy__ = _IMP_atom.delete_Dihedral
2346 __del__ =
lambda self :
None;
2347 Dihedral_swigregister = _IMP_atom.Dihedral_swigregister
2348 Dihedral_swigregister(Dihedral)
2350 def Dihedral_setup_particle(*args):
2352 setup_particle(Model m, IMP::kernel::ParticleIndex pi, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2353 Dihedral_setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2355 return _IMP_atom.Dihedral_setup_particle(*args)
2357 def Dihedral_get_is_setup(*args):
2359 get_is_setup(_ParticleAdaptor p) -> bool
2360 Dihedral_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
2362 return _IMP_atom.Dihedral_get_is_setup(*args)
2364 def Dihedral_get_particle_key(*args):
2365 """Dihedral_get_particle_key(unsigned int i) -> ParticleIndexKey"""
2366 return _IMP_atom.Dihedral_get_particle_key(*args)
2368 def Dihedral_get_ideal_key():
2369 """Dihedral_get_ideal_key() -> FloatKey"""
2370 return _IMP_atom.Dihedral_get_ideal_key()
2372 def Dihedral_get_multiplicity_key():
2373 """Dihedral_get_multiplicity_key() -> IntKey"""
2374 return _IMP_atom.Dihedral_get_multiplicity_key()
2376 def Dihedral_get_stiffness_key():
2377 """Dihedral_get_stiffness_key() -> FloatKey"""
2378 return _IMP_atom.Dihedral_get_stiffness_key()
2381 """Proxy of C++ IMP::atom::SmoothingFunction class"""
2382 __swig_setmethods__ = {}
2383 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2384 __setattr__ =
lambda self, name, value: _swig_setattr(self, SmoothingFunction, name, value)
2385 __swig_getmethods__ = {}
2386 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2387 __getattr__ =
lambda self, name: _swig_getattr(self, SmoothingFunction, name)
2388 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined - class is abstract")
2389 def __call__(self, *args):
2391 __call__(SmoothingFunction self, double score, double distance) -> double
2392 __call__(SmoothingFunction self, double score, double deriv, double distance) -> IMP::DerivativePair
2394 return _IMP_atom.SmoothingFunction___call__(self, *args)
2396 __swig_destroy__ = _IMP_atom.delete_SmoothingFunction
2397 __del__ =
lambda self :
None;
2399 """__str__(SmoothingFunction self) -> std::string"""
2400 return _IMP_atom.SmoothingFunction___str__(self)
2403 """__repr__(SmoothingFunction self) -> std::string"""
2404 return _IMP_atom.SmoothingFunction___repr__(self)
2407 return _object_cast_to_SmoothingFunction(o)
2408 get_from = staticmethod(get_from)
2410 SmoothingFunction_swigregister = _IMP_atom.SmoothingFunction_swigregister
2411 SmoothingFunction_swigregister(SmoothingFunction)
2413 class ForceSwitch(SmoothingFunction):
2414 """Proxy of C++ IMP::atom::ForceSwitch class"""
2415 __swig_setmethods__ = {}
2416 for _s
in [SmoothingFunction]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2417 __setattr__ =
lambda self, name, value: _swig_setattr(self, ForceSwitch, name, value)
2418 __swig_getmethods__ = {}
2419 for _s
in [SmoothingFunction]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2420 __getattr__ =
lambda self, name: _swig_getattr(self, ForceSwitch, name)
2421 def __init__(self, *args):
2422 """__init__(IMP::atom::ForceSwitch self, double min_distance, double max_distance) -> ForceSwitch"""
2423 this = _IMP_atom.new_ForceSwitch(*args)
2424 try: self.this.append(this)
2425 except: self.this = this
2426 def __call__(self, *args):
2428 __call__(ForceSwitch self, double score, double distance) -> double
2429 __call__(ForceSwitch self, double score, double deriv, double distance) -> IMP::DerivativePair
2431 return _IMP_atom.ForceSwitch___call__(self, *args)
2433 def get_version_info(self):
2434 """get_version_info(ForceSwitch self) -> VersionInfo"""
2435 return _IMP_atom.ForceSwitch_get_version_info(self)
2438 """__str__(ForceSwitch self) -> std::string"""
2439 return _IMP_atom.ForceSwitch___str__(self)
2442 """__repr__(ForceSwitch self) -> std::string"""
2443 return _IMP_atom.ForceSwitch___repr__(self)
2446 return _object_cast_to_ForceSwitch(o)
2447 get_from = staticmethod(get_from)
2449 ForceSwitch_swigregister = _IMP_atom.ForceSwitch_swigregister
2450 ForceSwitch_swigregister(ForceSwitch)
2453 """Proxy of C++ IMP::atom::AngleSingletonScore class"""
2454 __swig_setmethods__ = {}
2456 __setattr__ =
lambda self, name, value: _swig_setattr(self, AngleSingletonScore, name, value)
2457 __swig_getmethods__ = {}
2459 __getattr__ =
lambda self, name: _swig_getattr(self, AngleSingletonScore, name)
2460 def __init__(self, *args):
2461 """__init__(IMP::atom::AngleSingletonScore self, UnaryFunction f) -> AngleSingletonScore"""
2462 this = _IMP_atom.new_AngleSingletonScore(*args)
2463 try: self.this.append(this)
2464 except: self.this = this
2465 def do_get_inputs(self, *args):
2466 """do_get_inputs(AngleSingletonScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2467 return _IMP_atom.AngleSingletonScore_do_get_inputs(self, *args)
2469 def get_version_info(self):
2470 """get_version_info(AngleSingletonScore self) -> VersionInfo"""
2471 return _IMP_atom.AngleSingletonScore_get_version_info(self)
2474 """__str__(AngleSingletonScore self) -> std::string"""
2475 return _IMP_atom.AngleSingletonScore___str__(self)
2478 """__repr__(AngleSingletonScore self) -> std::string"""
2479 return _IMP_atom.AngleSingletonScore___repr__(self)
2482 return _object_cast_to_AngleSingletonScore(o)
2483 get_from = staticmethod(get_from)
2485 AngleSingletonScore_swigregister = _IMP_atom.AngleSingletonScore_swigregister
2486 AngleSingletonScore_swigregister(AngleSingletonScore)
2489 """Proxy of C++ IMP::atom::BondEndpointsRefiner class"""
2490 __swig_setmethods__ = {}
2491 for _s
in [
IMP.kernel.Refiner]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2492 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondEndpointsRefiner, name, value)
2493 __swig_getmethods__ = {}
2494 for _s
in [
IMP.kernel.Refiner]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2495 __getattr__ =
lambda self, name: _swig_getattr(self, BondEndpointsRefiner, name)
2497 """__init__(IMP::atom::BondEndpointsRefiner self) -> BondEndpointsRefiner"""
2498 this = _IMP_atom.new_BondEndpointsRefiner()
2499 try: self.this.append(this)
2500 except: self.this = this
2501 def do_get_inputs(self, *args):
2502 """do_get_inputs(BondEndpointsRefiner self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2503 return _IMP_atom.BondEndpointsRefiner_do_get_inputs(self, *args)
2505 def get_version_info(self):
2506 """get_version_info(BondEndpointsRefiner self) -> VersionInfo"""
2507 return _IMP_atom.BondEndpointsRefiner_get_version_info(self)
2510 """__str__(BondEndpointsRefiner self) -> std::string"""
2511 return _IMP_atom.BondEndpointsRefiner___str__(self)
2514 """__repr__(BondEndpointsRefiner self) -> std::string"""
2515 return _IMP_atom.BondEndpointsRefiner___repr__(self)
2518 return _object_cast_to_BondEndpointsRefiner(o)
2519 get_from = staticmethod(get_from)
2521 BondEndpointsRefiner_swigregister = _IMP_atom.BondEndpointsRefiner_swigregister
2522 BondEndpointsRefiner_swigregister(BondEndpointsRefiner)
2525 """Proxy of C++ IMP::atom::BondPairContainer class"""
2526 __swig_setmethods__ = {}
2528 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondPairContainer, name, value)
2529 __swig_getmethods__ = {}
2531 __getattr__ =
lambda self, name: _swig_getattr(self, BondPairContainer, name)
2532 def __init__(self, *args):
2533 """__init__(IMP::atom::BondPairContainer self, SingletonContainer sc) -> BondPairContainer"""
2534 this = _IMP_atom.new_BondPairContainer(*args)
2535 try: self.this.append(this)
2536 except: self.this = this
2537 def do_get_inputs(self):
2538 """do_get_inputs(BondPairContainer self) -> IMP::kernel::ModelObjectsTemp"""
2539 return _IMP_atom.BondPairContainer_do_get_inputs(self)
2541 def do_apply(self, *args):
2542 """do_apply(BondPairContainer self, PairModifier sm)"""
2543 return _IMP_atom.BondPairContainer_do_apply(self, *args)
2545 def get_version_info(self):
2546 """get_version_info(BondPairContainer self) -> VersionInfo"""
2547 return _IMP_atom.BondPairContainer_get_version_info(self)
2550 """__str__(BondPairContainer self) -> std::string"""
2551 return _IMP_atom.BondPairContainer___str__(self)
2554 """__repr__(BondPairContainer self) -> std::string"""
2555 return _IMP_atom.BondPairContainer___repr__(self)
2558 return _object_cast_to_BondPairContainer(o)
2559 get_from = staticmethod(get_from)
2561 BondPairContainer_swigregister = _IMP_atom.BondPairContainer_swigregister
2562 BondPairContainer_swigregister(BondPairContainer)
2565 """Proxy of C++ IMP::atom::BondSingletonScore class"""
2566 __swig_setmethods__ = {}
2568 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondSingletonScore, name, value)
2569 __swig_getmethods__ = {}
2571 __getattr__ =
lambda self, name: _swig_getattr(self, BondSingletonScore, name)
2572 def __init__(self, *args):
2573 """__init__(IMP::atom::BondSingletonScore self, UnaryFunction f) -> BondSingletonScore"""
2574 this = _IMP_atom.new_BondSingletonScore(*args)
2575 try: self.this.append(this)
2576 except: self.this = this
2577 def get_unary_function(self):
2578 """get_unary_function(BondSingletonScore self) -> UnaryFunction"""
2579 return _IMP_atom.BondSingletonScore_get_unary_function(self)
2581 def do_get_inputs(self, *args):
2582 """do_get_inputs(BondSingletonScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2583 return _IMP_atom.BondSingletonScore_do_get_inputs(self, *args)
2585 def get_version_info(self):
2586 """get_version_info(BondSingletonScore self) -> VersionInfo"""
2587 return _IMP_atom.BondSingletonScore_get_version_info(self)
2590 """__str__(BondSingletonScore self) -> std::string"""
2591 return _IMP_atom.BondSingletonScore___str__(self)
2594 """__repr__(BondSingletonScore self) -> std::string"""
2595 return _IMP_atom.BondSingletonScore___repr__(self)
2598 return _object_cast_to_BondSingletonScore(o)
2599 get_from = staticmethod(get_from)
2601 BondSingletonScore_swigregister = _IMP_atom.BondSingletonScore_swigregister
2602 BondSingletonScore_swigregister(BondSingletonScore)
2605 """Proxy of C++ IMP::atom::DihedralSingletonScore class"""
2606 __swig_setmethods__ = {}
2608 __setattr__ =
lambda self, name, value: _swig_setattr(self, DihedralSingletonScore, name, value)
2609 __swig_getmethods__ = {}
2611 __getattr__ =
lambda self, name: _swig_getattr(self, DihedralSingletonScore, name)
2613 """__init__(IMP::atom::DihedralSingletonScore self) -> DihedralSingletonScore"""
2614 this = _IMP_atom.new_DihedralSingletonScore()
2615 try: self.this.append(this)
2616 except: self.this = this
2617 def do_get_inputs(self, *args):
2618 """do_get_inputs(DihedralSingletonScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2619 return _IMP_atom.DihedralSingletonScore_do_get_inputs(self, *args)
2621 def get_version_info(self):
2622 """get_version_info(DihedralSingletonScore self) -> VersionInfo"""
2623 return _IMP_atom.DihedralSingletonScore_get_version_info(self)
2626 """__str__(DihedralSingletonScore self) -> std::string"""
2627 return _IMP_atom.DihedralSingletonScore___str__(self)
2630 """__repr__(DihedralSingletonScore self) -> std::string"""
2631 return _IMP_atom.DihedralSingletonScore___repr__(self)
2634 return _object_cast_to_DihedralSingletonScore(o)
2635 get_from = staticmethod(get_from)
2637 DihedralSingletonScore_swigregister = _IMP_atom.DihedralSingletonScore_swigregister
2638 DihedralSingletonScore_swigregister(DihedralSingletonScore)
2641 """Proxy of C++ IMP::atom::ImproperSingletonScore class"""
2642 __swig_setmethods__ = {}
2644 __setattr__ =
lambda self, name, value: _swig_setattr(self, ImproperSingletonScore, name, value)
2645 __swig_getmethods__ = {}
2647 __getattr__ =
lambda self, name: _swig_getattr(self, ImproperSingletonScore, name)
2648 def __init__(self, *args):
2649 """__init__(IMP::atom::ImproperSingletonScore self, UnaryFunction f) -> ImproperSingletonScore"""
2650 this = _IMP_atom.new_ImproperSingletonScore(*args)
2651 try: self.this.append(this)
2652 except: self.this = this
2653 def do_get_inputs(self, *args):
2654 """do_get_inputs(ImproperSingletonScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2655 return _IMP_atom.ImproperSingletonScore_do_get_inputs(self, *args)
2657 def get_version_info(self):
2658 """get_version_info(ImproperSingletonScore self) -> VersionInfo"""
2659 return _IMP_atom.ImproperSingletonScore_get_version_info(self)
2662 """__str__(ImproperSingletonScore self) -> std::string"""
2663 return _IMP_atom.ImproperSingletonScore___str__(self)
2666 """__repr__(ImproperSingletonScore self) -> std::string"""
2667 return _IMP_atom.ImproperSingletonScore___repr__(self)
2670 return _object_cast_to_ImproperSingletonScore(o)
2671 get_from = staticmethod(get_from)
2673 ImproperSingletonScore_swigregister = _IMP_atom.ImproperSingletonScore_swigregister
2674 ImproperSingletonScore_swigregister(ImproperSingletonScore)
2677 """Proxy of C++ IMP::atom::CenterOfMass class"""
2678 __swig_setmethods__ = {}
2679 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2680 __setattr__ =
lambda self, name, value: _swig_setattr(self, CenterOfMass, name, value)
2681 __swig_getmethods__ = {}
2682 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2683 __getattr__ =
lambda self, name: _swig_getattr(self, CenterOfMass, name)
2684 def get_constraint(self):
2685 """get_constraint(CenterOfMass self) -> Constraint"""
2686 return _IMP_atom.CenterOfMass_get_constraint(self)
2689 """get_mass(CenterOfMass self) -> IMP::Float"""
2690 return _IMP_atom.CenterOfMass_get_mass(self)
2692 def get_coordinate(self, *args):
2693 """get_coordinate(CenterOfMass self, int i) -> IMP::Float"""
2694 return _IMP_atom.CenterOfMass_get_coordinate(self, *args)
2696 def get_coordinates(self):
2697 """get_coordinates(CenterOfMass self) -> Vector3D"""
2698 return _IMP_atom.CenterOfMass_get_coordinates(self)
2700 def __init__(self, *args):
2702 __init__(IMP::atom::CenterOfMass self) -> CenterOfMass
2703 __init__(IMP::atom::CenterOfMass self, Model m, ::IMP::kernel::ParticleIndex id) -> CenterOfMass
2704 __init__(IMP::atom::CenterOfMass self, _ParticleAdaptor d) -> CenterOfMass
2706 this = _IMP_atom.new_CenterOfMass(*args)
2707 try: self.this.append(this)
2708 except: self.this = this
2709 def show(self, *args):
2711 show(CenterOfMass self, _ostream out=std::cout)
2712 show(CenterOfMass self)
2714 return _IMP_atom.CenterOfMass_show(self, *args)
2716 def setup_particle(*args):
2718 setup_particle(Model m, IMP::kernel::ParticleIndex pi, _ParticleIndexesAdaptor members) -> CenterOfMass
2719 setup_particle(_ParticleAdaptor decorator, _ParticleIndexesAdaptor members) -> CenterOfMass
2720 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Refiner refiner) -> CenterOfMass
2721 setup_particle(_ParticleAdaptor decorator, Refiner refiner) -> CenterOfMass
2723 return _IMP_atom.CenterOfMass_setup_particle(*args)
2725 if _newclass:setup_particle = staticmethod(setup_particle)
2726 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
2727 def get_is_setup(*args):
2729 get_is_setup(_ParticleAdaptor p) -> bool
2730 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
2732 return _IMP_atom.CenterOfMass_get_is_setup(*args)
2734 if _newclass:get_is_setup = staticmethod(get_is_setup)
2735 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
2736 def add_attribute(self, *args):
2738 add_attribute(CenterOfMass self, FloatKey k, IMP::Float v, bool opt)
2739 add_attribute(CenterOfMass self, FloatKey a0, IMP::Float a1)
2740 add_attribute(CenterOfMass self, IntKey a0, IMP::Int a1)
2741 add_attribute(CenterOfMass self, StringKey a0, IMP::String a1)
2742 add_attribute(CenterOfMass self, ParticleIndexKey a0, Particle a1)
2743 add_attribute(CenterOfMass self, ObjectKey a0, Object a1)
2745 return _IMP_atom.CenterOfMass_add_attribute(self, *args)
2747 def get_value(self, *args):
2749 get_value(CenterOfMass self, FloatKey a0) -> IMP::Float
2750 get_value(CenterOfMass self, IntKey a0) -> IMP::Int
2751 get_value(CenterOfMass self, StringKey a0) -> IMP::String
2752 get_value(CenterOfMass self, ParticleIndexKey a0) -> Particle
2753 get_value(CenterOfMass self, ObjectKey a0) -> Object
2755 return _IMP_atom.CenterOfMass_get_value(self, *args)
2757 def set_value(self, *args):
2759 set_value(CenterOfMass self, FloatKey a0, IMP::Float a1)
2760 set_value(CenterOfMass self, IntKey a0, IMP::Int a1)
2761 set_value(CenterOfMass self, StringKey a0, IMP::String a1)
2762 set_value(CenterOfMass self, ParticleIndexKey a0, Particle a1)
2763 set_value(CenterOfMass self, ObjectKey a0, Object a1)
2765 return _IMP_atom.CenterOfMass_set_value(self, *args)
2767 def remove_attribute(self, *args):
2769 remove_attribute(CenterOfMass self, FloatKey a0)
2770 remove_attribute(CenterOfMass self, IntKey a0)
2771 remove_attribute(CenterOfMass self, StringKey a0)
2772 remove_attribute(CenterOfMass self, ParticleIndexKey a0)
2773 remove_attribute(CenterOfMass self, ObjectKey a0)
2775 return _IMP_atom.CenterOfMass_remove_attribute(self, *args)
2777 def has_attribute(self, *args):
2779 has_attribute(CenterOfMass self, FloatKey a0) -> bool
2780 has_attribute(CenterOfMass self, IntKey a0) -> bool
2781 has_attribute(CenterOfMass self, StringKey a0) -> bool
2782 has_attribute(CenterOfMass self, ParticleIndexKey a0) -> bool
2783 has_attribute(CenterOfMass self, ObjectKey a0) -> bool
2785 return _IMP_atom.CenterOfMass_has_attribute(self, *args)
2787 def get_derivative(self, *args):
2788 """get_derivative(CenterOfMass self, FloatKey a0) -> double"""
2789 return _IMP_atom.CenterOfMass_get_derivative(self, *args)
2792 """get_name(CenterOfMass self) -> std::string"""
2793 return _IMP_atom.CenterOfMass_get_name(self)
2795 def clear_caches(self):
2796 """clear_caches(CenterOfMass self)"""
2797 return _IMP_atom.CenterOfMass_clear_caches(self)
2799 def set_name(self, *args):
2800 """set_name(CenterOfMass self, std::string a0)"""
2801 return _IMP_atom.CenterOfMass_set_name(self, *args)
2804 """set_check_level(CenterOfMass self, IMP::base::CheckLevel a0)"""
2805 return _IMP_atom.CenterOfMass_set_check_level(self, *args)
2807 def add_to_derivative(self, *args):
2808 """add_to_derivative(CenterOfMass self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2809 return _IMP_atom.CenterOfMass_add_to_derivative(self, *args)
2811 def set_is_optimized(self, *args):
2812 """set_is_optimized(CenterOfMass self, FloatKey a0, bool a1)"""
2813 return _IMP_atom.CenterOfMass_set_is_optimized(self, *args)
2815 def get_is_optimized(self, *args):
2816 """get_is_optimized(CenterOfMass self, FloatKey a0) -> bool"""
2817 return _IMP_atom.CenterOfMass_get_is_optimized(self, *args)
2820 """get_check_level(CenterOfMass self) -> IMP::base::CheckLevel"""
2821 return _IMP_atom.CenterOfMass_get_check_level(self)
2823 def __eq__(self, *args):
2825 __eq__(CenterOfMass self, CenterOfMass o) -> bool
2826 __eq__(CenterOfMass self, Particle d) -> bool
2828 return _IMP_atom.CenterOfMass___eq__(self, *args)
2830 def __ne__(self, *args):
2832 __ne__(CenterOfMass self, CenterOfMass o) -> bool
2833 __ne__(CenterOfMass self, Particle d) -> bool
2835 return _IMP_atom.CenterOfMass___ne__(self, *args)
2837 def __le__(self, *args):
2839 __le__(CenterOfMass self, CenterOfMass o) -> bool
2840 __le__(CenterOfMass self, Particle d) -> bool
2842 return _IMP_atom.CenterOfMass___le__(self, *args)
2844 def __lt__(self, *args):
2846 __lt__(CenterOfMass self, CenterOfMass o) -> bool
2847 __lt__(CenterOfMass self, Particle d) -> bool
2849 return _IMP_atom.CenterOfMass___lt__(self, *args)
2851 def __ge__(self, *args):
2853 __ge__(CenterOfMass self, CenterOfMass o) -> bool
2854 __ge__(CenterOfMass self, Particle d) -> bool
2856 return _IMP_atom.CenterOfMass___ge__(self, *args)
2858 def __gt__(self, *args):
2860 __gt__(CenterOfMass self, CenterOfMass o) -> bool
2861 __gt__(CenterOfMass self, Particle d) -> bool
2863 return _IMP_atom.CenterOfMass___gt__(self, *args)
2866 """__str__(CenterOfMass self) -> std::string"""
2867 return _IMP_atom.CenterOfMass___str__(self)
2870 """__repr__(CenterOfMass self) -> std::string"""
2871 return _IMP_atom.CenterOfMass___repr__(self)
2873 __swig_destroy__ = _IMP_atom.delete_CenterOfMass
2874 __del__ =
lambda self :
None;
2875 CenterOfMass_swigregister = _IMP_atom.CenterOfMass_swigregister
2876 CenterOfMass_swigregister(CenterOfMass)
2878 def CenterOfMass_setup_particle(*args):
2880 setup_particle(Model m, IMP::kernel::ParticleIndex pi, _ParticleIndexesAdaptor members) -> CenterOfMass
2881 setup_particle(_ParticleAdaptor decorator, _ParticleIndexesAdaptor members) -> CenterOfMass
2882 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Refiner refiner) -> CenterOfMass
2883 CenterOfMass_setup_particle(_ParticleAdaptor decorator, Refiner refiner) -> CenterOfMass
2885 return _IMP_atom.CenterOfMass_setup_particle(*args)
2887 def CenterOfMass_get_is_setup(*args):
2889 get_is_setup(_ParticleAdaptor p) -> bool
2890 CenterOfMass_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
2892 return _IMP_atom.CenterOfMass_get_is_setup(*args)
2895 """Proxy of C++ IMP::atom::CoverBond class"""
2896 __swig_setmethods__ = {}
2898 __setattr__ =
lambda self, name, value: _swig_setattr(self, CoverBond, name, value)
2899 __swig_getmethods__ = {}
2901 __getattr__ =
lambda self, name: _swig_getattr(self, CoverBond, name)
2903 """__init__(IMP::atom::CoverBond self) -> CoverBond"""
2904 this = _IMP_atom.new_CoverBond()
2905 try: self.this.append(this)
2906 except: self.this = this
2907 def do_get_inputs(self, *args):
2908 """do_get_inputs(CoverBond self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2909 return _IMP_atom.CoverBond_do_get_inputs(self, *args)
2911 def do_get_outputs(self, *args):
2912 """do_get_outputs(CoverBond self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
2913 return _IMP_atom.CoverBond_do_get_outputs(self, *args)
2915 def get_version_info(self):
2916 """get_version_info(CoverBond self) -> VersionInfo"""
2917 return _IMP_atom.CoverBond_get_version_info(self)
2920 """__str__(CoverBond self) -> std::string"""
2921 return _IMP_atom.CoverBond___str__(self)
2924 """__repr__(CoverBond self) -> std::string"""
2925 return _IMP_atom.CoverBond___repr__(self)
2928 return _object_cast_to_CoverBond(o)
2929 get_from = staticmethod(get_from)
2931 CoverBond_swigregister = _IMP_atom.CoverBond_swigregister
2932 CoverBond_swigregister(CoverBond)
2935 """Proxy of C++ IMP::atom::Simulator class"""
2936 __swig_setmethods__ = {}
2937 for _s
in [
IMP.kernel.Optimizer]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2938 __setattr__ =
lambda self, name, value: _swig_setattr(self, Simulator, name, value)
2939 __swig_getmethods__ = {}
2940 for _s
in [
IMP.kernel.Optimizer]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2941 __getattr__ =
lambda self, name: _swig_getattr(self, Simulator, name)
2942 def __init__(self, *args):
2944 __init__(IMP::atom::Simulator self, Model m, std::string name="Simulator %1%", double wave_factor=1.0) -> Simulator
2945 __init__(IMP::atom::Simulator self, Model m, std::string name="Simulator %1%") -> Simulator
2946 __init__(IMP::atom::Simulator self, Model m) -> Simulator
2948 if self.__class__ == Simulator:
2952 this = _IMP_atom.new_Simulator(_self, *args)
2953 try: self.this.append(this)
2954 except: self.this = this
2955 if self.__class__ != Simulator:
2957 IMP.base._director_objects.register(self)
2961 def simulate(self, *args):
2962 """simulate(Simulator self, double time_in_fs) -> double"""
2963 return _IMP_atom.Simulator_simulate(self, *args)
2965 def simulate_wave(self, *args):
2967 simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0, double base=1.5) -> double
2968 simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0) -> double
2969 simulate_wave(Simulator self, double time_in_fs) -> double
2971 return _IMP_atom.Simulator_simulate_wave(self, *args)
2973 def get_temperature(self):
2974 """get_temperature(Simulator self) -> double"""
2975 return _IMP_atom.Simulator_get_temperature(self)
2977 def set_temperature(self, *args):
2978 """set_temperature(Simulator self, double d)"""
2979 return _IMP_atom.Simulator_set_temperature(self, *args)
2981 def set_maximum_time_step(self, *args):
2982 """set_maximum_time_step(Simulator self, double ts)"""
2983 return _IMP_atom.Simulator_set_maximum_time_step(self, *args)
2985 def get_maximum_time_step(self):
2986 """get_maximum_time_step(Simulator self) -> double"""
2987 return _IMP_atom.Simulator_get_maximum_time_step(self)
2989 def get_last_time_step(self):
2990 """get_last_time_step(Simulator self) -> double"""
2991 return _IMP_atom.Simulator_get_last_time_step(self)
2993 def set_time_step(self, *args):
2994 """set_time_step(Simulator self, double ts)"""
2995 return _IMP_atom.Simulator_set_time_step(self, *args)
2998 """get_kt(Simulator self) -> double"""
2999 return _IMP_atom.Simulator_get_kt(self)
3001 def get_current_time(self):
3002 """get_current_time(Simulator self) -> double"""
3003 return _IMP_atom.Simulator_get_current_time(self)
3005 def set_current_time(self, *args):
3006 """set_current_time(Simulator self, double ct)"""
3007 return _IMP_atom.Simulator_set_current_time(self, *args)
3009 def get_simulation_particles(self):
3010 """get_simulation_particles(Simulator self) -> IMP::kernel::ParticlesTemp"""
3011 return _IMP_atom.Simulator_get_simulation_particles(self)
3013 def get_simulation_particle_indexes(self):
3014 """get_simulation_particle_indexes(Simulator self) -> IMP::kernel::ParticleIndexes"""
3015 return _IMP_atom.Simulator_get_simulation_particle_indexes(self)
3017 def remove_particle(self, *args):
3018 """remove_particle(Simulator self, Particle d)"""
3019 return _IMP_atom.Simulator_remove_particle(self, *args)
3021 def remove_particles(self, *args):
3022 """remove_particles(Simulator self, IMP::kernel::Particles const & d)"""
3023 return _IMP_atom.Simulator_remove_particles(self, *args)
3025 def set_particles(self, *args):
3026 """set_particles(Simulator self, IMP::kernel::Particles const & ps)"""
3027 return _IMP_atom.Simulator_set_particles(self, *args)
3029 def set_particles_order(self, *args):
3030 """set_particles_order(Simulator self, IMP::kernel::Particles const & objs)"""
3031 return _IMP_atom.Simulator_set_particles_order(self, *args)
3034 """add_particle(Simulator self, Particle obj) -> unsigned int"""
3035 return _IMP_atom.Simulator_add_particle(self, *args)
3038 """add_particles(Simulator self, IMP::kernel::Particles const & objs)"""
3039 return _IMP_atom.Simulator_add_particles(self, *args)
3041 def clear_particles(self):
3042 """clear_particles(Simulator self)"""
3043 return _IMP_atom.Simulator_clear_particles(self)
3045 def get_number_of_particles(self):
3046 """get_number_of_particles(Simulator self) -> unsigned int"""
3047 return _IMP_atom.Simulator_get_number_of_particles(self)
3049 def get_has_particles(self):
3050 """get_has_particles(Simulator self) -> bool"""
3051 return _IMP_atom.Simulator_get_has_particles(self)
3053 def get_particle(self, *args):
3054 """get_particle(Simulator self, unsigned int i) -> Particle"""
3055 return _IMP_atom.Simulator_get_particle(self, *args)
3058 """get_particles(Simulator self) -> IMP::kernel::Particles"""
3059 return _IMP_atom.Simulator_get_particles(self)
3061 def reserve_particles(self, *args):
3062 """reserve_particles(Simulator self, unsigned int sz)"""
3063 return _IMP_atom.Simulator_reserve_particles(self, *args)
3065 def do_optimize(self, *args):
3066 """do_optimize(Simulator self, unsigned int max_steps) -> IMP::Float"""
3067 return _IMP_atom.Simulator_do_optimize(self, *args)
3069 def setup(self, *args):
3070 """setup(Simulator self, IMP::kernel::ParticleIndexes const & arg0)"""
3071 return _IMP_atom.Simulator_setup(self, *args)
3073 def do_step(self, *args):
3074 """do_step(Simulator self, IMP::kernel::ParticleIndexes const & sc, double dt) -> double"""
3075 return _IMP_atom.Simulator_do_step(self, *args)
3077 def get_is_simulation_particle(self, *args):
3078 """get_is_simulation_particle(Simulator self, IMP::kernel::ParticleIndex p) -> bool"""
3079 return _IMP_atom.Simulator_get_is_simulation_particle(self, *args)
3082 """__str__(Simulator self) -> std::string"""
3083 return _IMP_atom.Simulator___str__(self)
3086 """__repr__(Simulator self) -> std::string"""
3087 return _IMP_atom.Simulator___repr__(self)
3090 return _object_cast_to_Simulator(o)
3091 get_from = staticmethod(get_from)
3093 def get_type_name(self):
3094 return self.__class__.__name__
3095 def do_show(self, out):
3097 def get_version_info(self):
3098 if"IMP::atom" ==
"IMP":
3099 return VersionInfo(
"python",
"0")
3101 return IMP.VersionInfo(
"python",
"0")
3103 return _object_cast_to_Simulator(o)
3104 get_from = staticmethod(get_from)
3106 __swig_destroy__ = _IMP_atom.delete_Simulator
3107 __del__ =
lambda self :
None;
3108 def __disown__(self):
3110 _IMP_atom.disown_Simulator(self)
3111 return weakref_proxy(self)
3112 def do_destroy(self):
3113 """do_destroy(Simulator self)"""
3114 return _IMP_atom.Simulator_do_destroy(self)
3116 def handle_set_has_required_score_states(self, *args):
3117 """handle_set_has_required_score_states(Simulator self, bool arg0)"""
3118 return _IMP_atom.Simulator_handle_set_has_required_score_states(self, *args)
3120 def do_get_inputs(self):
3121 """do_get_inputs(Simulator self) -> IMP::kernel::ModelObjectsTemp"""
3122 return _IMP_atom.Simulator_do_get_inputs(self)
3124 def do_get_outputs(self):
3125 """do_get_outputs(Simulator self) -> IMP::kernel::ModelObjectsTemp"""
3126 return _IMP_atom.Simulator_do_get_outputs(self)
3128 def do_get_interactions(self):
3129 """do_get_interactions(Simulator self) -> IMP::kernel::ModelObjectsTemps"""
3130 return _IMP_atom.Simulator_do_get_interactions(self)
3132 Simulator_swigregister = _IMP_atom.Simulator_swigregister
3133 Simulator_swigregister(Simulator)
3136 def get_energy_in_femto_joules(*args):
3137 """get_energy_in_femto_joules(double energy_in_kcal_per_mol) -> double"""
3138 return _IMP_atom.get_energy_in_femto_joules(*args)
3140 def get_force_in_femto_newtons(*args):
3141 """get_force_in_femto_newtons(double force_in_kcal_per_mol_per_angstrom) -> double"""
3142 return _IMP_atom.get_force_in_femto_newtons(*args)
3144 def get_spring_constant_in_femto_newtons_per_angstrom(*args):
3145 """get_spring_constant_in_femto_newtons_per_angstrom(double k_in_kcal_per_mol_per_angstrom_square) -> double"""
3146 return _IMP_atom.get_spring_constant_in_femto_newtons_per_angstrom(*args)
3147 class BrownianDynamics(Simulator):
3148 """Proxy of C++ IMP::atom::BrownianDynamics class"""
3149 __swig_setmethods__ = {}
3150 for _s
in [Simulator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
3151 __setattr__ =
lambda self, name, value: _swig_setattr(self, BrownianDynamics, name, value)
3152 __swig_getmethods__ = {}
3153 for _s
in [Simulator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
3154 __getattr__ =
lambda self, name: _swig_getattr(self, BrownianDynamics, name)
3155 def __init__(self, *args):
3157 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name="BrownianDynamics%1%", double wave_factor=1.0) -> BrownianDynamics
3158 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name="BrownianDynamics%1%") -> BrownianDynamics
3159 __init__(IMP::atom::BrownianDynamics self, Model m) -> BrownianDynamics
3161 this = _IMP_atom.new_BrownianDynamics(*args)
3162 try: self.this.append(this)
3163 except: self.this = this
3164 def set_maximum_move(self, *args):
3165 """set_maximum_move(BrownianDynamics self, double ms)"""
3166 return _IMP_atom.BrownianDynamics_set_maximum_move(self, *args)
3168 def set_use_stochastic_runge_kutta(self, *args):
3169 """set_use_stochastic_runge_kutta(BrownianDynamics self, bool tf)"""
3170 return _IMP_atom.BrownianDynamics_set_use_stochastic_runge_kutta(self, *args)
3172 def get_version_info(self):
3173 """get_version_info(BrownianDynamics self) -> VersionInfo"""
3174 return _IMP_atom.BrownianDynamics_get_version_info(self)
3177 """__str__(BrownianDynamics self) -> std::string"""
3178 return _IMP_atom.BrownianDynamics___str__(self)
3181 """__repr__(BrownianDynamics self) -> std::string"""
3182 return _IMP_atom.BrownianDynamics___repr__(self)
3185 return _object_cast_to_BrownianDynamics(o)
3186 get_from = staticmethod(get_from)
3188 BrownianDynamics_swigregister = _IMP_atom.BrownianDynamics_swigregister
3189 BrownianDynamics_swigregister(BrownianDynamics)
3193 """get_maximum_time_step_estimate(BrownianDynamics bd) -> double"""
3194 return _IMP_atom.get_maximum_time_step_estimate(*args)
3196 def get_harmonic_sigma(*args):
3197 """get_harmonic_sigma(double D, double f) -> double"""
3198 return _IMP_atom.get_harmonic_sigma(*args)
3200 """Proxy of C++ IMP::atom::Diffusion class"""
3201 __swig_setmethods__ = {}
3202 for _s
in [
IMP.core.XYZ]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
3203 __setattr__ =
lambda self, name, value: _swig_setattr(self, Diffusion, name, value)
3204 __swig_getmethods__ = {}
3205 for _s
in [
IMP.core.XYZ]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
3206 __getattr__ =
lambda self, name: _swig_getattr(self, Diffusion, name)
3207 def __init__(self, *args):
3209 __init__(IMP::atom::Diffusion self) -> Diffusion
3210 __init__(IMP::atom::Diffusion self, Model m, ::IMP::kernel::ParticleIndex id) -> Diffusion
3211 __init__(IMP::atom::Diffusion self, _ParticleAdaptor d) -> Diffusion
3213 this = _IMP_atom.new_Diffusion(*args)
3214 try: self.this.append(this)
3215 except: self.this = this
3216 def show(self, *args):
3218 show(Diffusion self, _ostream out=std::cout)
3219 show(Diffusion self)
3221 return _IMP_atom.Diffusion_show(self, *args)
3223 def setup_particle(*args):
3225 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float D) -> Diffusion
3226 setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
3227 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
3228 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
3229 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Diffusion
3230 setup_particle(_ParticleAdaptor decorator) -> Diffusion
3232 return _IMP_atom.Diffusion_setup_particle(*args)
3234 if _newclass:setup_particle = staticmethod(setup_particle)
3235 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
3236 def get_is_setup(*args):
3238 get_is_setup(_ParticleAdaptor p) -> bool
3239 get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
3241 return _IMP_atom.Diffusion_get_is_setup(*args)
3243 if _newclass:get_is_setup = staticmethod(get_is_setup)
3244 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
3245 def set_diffusion_coefficient(self, *args):
3246 """set_diffusion_coefficient(Diffusion self, double d)"""
3247 return _IMP_atom.Diffusion_set_diffusion_coefficient(self, *args)
3250 """get_diffusion_coefficient(Diffusion self) -> double"""
3251 return _IMP_atom.Diffusion_get_diffusion_coefficient(self)
3253 def get_diffusion_coefficient_key():
3254 """get_diffusion_coefficient_key() -> FloatKey"""
3255 return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
3257 if _newclass:get_diffusion_coefficient_key = staticmethod(get_diffusion_coefficient_key)
3258 __swig_getmethods__[
"get_diffusion_coefficient_key"] =
lambda x: get_diffusion_coefficient_key
3259 def add_attribute(self, *args):
3261 add_attribute(Diffusion self, FloatKey k, IMP::Float v, bool opt)
3262 add_attribute(Diffusion self, FloatKey a0, IMP::Float a1)
3263 add_attribute(Diffusion self, IntKey a0, IMP::Int a1)
3264 add_attribute(Diffusion self, StringKey a0, IMP::String a1)
3265 add_attribute(Diffusion self, ParticleIndexKey a0, Particle a1)
3266 add_attribute(Diffusion self, ObjectKey a0, Object a1)
3268 return _IMP_atom.Diffusion_add_attribute(self, *args)
3270 def get_value(self, *args):
3272 get_value(Diffusion self, FloatKey a0) -> IMP::Float
3273 get_value(Diffusion self, IntKey a0) -> IMP::Int
3274 get_value(Diffusion self, StringKey a0) -> IMP::String
3275 get_value(Diffusion self, ParticleIndexKey a0) -> Particle
3276 get_value(Diffusion self, ObjectKey a0) -> Object
3278 return _IMP_atom.Diffusion_get_value(self, *args)
3280 def set_value(self, *args):
3282 set_value(Diffusion self, FloatKey a0, IMP::Float a1)
3283 set_value(Diffusion self, IntKey a0, IMP::Int a1)
3284 set_value(Diffusion self, StringKey a0, IMP::String a1)
3285 set_value(Diffusion self, ParticleIndexKey a0, Particle a1)
3286 set_value(Diffusion self, ObjectKey a0, Object a1)
3288 return _IMP_atom.Diffusion_set_value(self, *args)
3290 def remove_attribute(self, *args):
3292 remove_attribute(Diffusion self, FloatKey a0)
3293 remove_attribute(Diffusion self, IntKey a0)
3294 remove_attribute(Diffusion self, StringKey a0)
3295 remove_attribute(Diffusion self, ParticleIndexKey a0)
3296 remove_attribute(Diffusion self, ObjectKey a0)
3298 return _IMP_atom.Diffusion_remove_attribute(self, *args)
3300 def has_attribute(self, *args):
3302 has_attribute(Diffusion self, FloatKey a0) -> bool
3303 has_attribute(Diffusion self, IntKey a0) -> bool
3304 has_attribute(Diffusion self, StringKey a0) -> bool
3305 has_attribute(Diffusion self, ParticleIndexKey a0) -> bool
3306 has_attribute(Diffusion self, ObjectKey a0) -> bool
3308 return _IMP_atom.Diffusion_has_attribute(self, *args)
3310 def get_derivative(self, *args):
3311 """get_derivative(Diffusion self, FloatKey a0) -> double"""
3312 return _IMP_atom.Diffusion_get_derivative(self, *args)
3315 """get_name(Diffusion self) -> std::string"""
3316 return _IMP_atom.Diffusion_get_name(self)
3318 def clear_caches(self):
3319 """clear_caches(Diffusion self)"""
3320 return _IMP_atom.Diffusion_clear_caches(self)
3322 def set_name(self, *args):
3323 """set_name(Diffusion self, std::string a0)"""
3324 return _IMP_atom.Diffusion_set_name(self, *args)
3327 """set_check_level(Diffusion self, IMP::base::CheckLevel a0)"""
3328 return _IMP_atom.Diffusion_set_check_level(self, *args)
3330 def add_to_derivative(self, *args):
3331 """add_to_derivative(Diffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3332 return _IMP_atom.Diffusion_add_to_derivative(self, *args)
3334 def set_is_optimized(self, *args):
3335 """set_is_optimized(Diffusion self, FloatKey a0, bool a1)"""
3336 return _IMP_atom.Diffusion_set_is_optimized(self, *args)
3338 def get_is_optimized(self, *args):
3339 """get_is_optimized(Diffusion self, FloatKey a0) -> bool"""
3340 return _IMP_atom.Diffusion_get_is_optimized(self, *args)
3343 """get_check_level(Diffusion self) -> IMP::base::CheckLevel"""
3344 return _IMP_atom.Diffusion_get_check_level(self)
3346 def __eq__(self, *args):
3348 __eq__(Diffusion self, Diffusion o) -> bool
3349 __eq__(Diffusion self, Particle d) -> bool
3351 return _IMP_atom.Diffusion___eq__(self, *args)
3353 def __ne__(self, *args):
3355 __ne__(Diffusion self, Diffusion o) -> bool
3356 __ne__(Diffusion self, Particle d) -> bool
3358 return _IMP_atom.Diffusion___ne__(self, *args)
3360 def __le__(self, *args):
3362 __le__(Diffusion self, Diffusion o) -> bool
3363 __le__(Diffusion self, Particle d) -> bool
3365 return _IMP_atom.Diffusion___le__(self, *args)
3367 def __lt__(self, *args):
3369 __lt__(Diffusion self, Diffusion o) -> bool
3370 __lt__(Diffusion self, Particle d) -> bool
3372 return _IMP_atom.Diffusion___lt__(self, *args)
3374 def __ge__(self, *args):
3376 __ge__(Diffusion self, Diffusion o) -> bool
3377 __ge__(Diffusion self, Particle d) -> bool
3379 return _IMP_atom.Diffusion___ge__(self, *args)
3381 def __gt__(self, *args):
3383 __gt__(Diffusion self, Diffusion o) -> bool
3384 __gt__(Diffusion self, Particle d) -> bool
3386 return _IMP_atom.Diffusion___gt__(self, *args)
3389 """__str__(Diffusion self) -> std::string"""
3390 return _IMP_atom.Diffusion___str__(self)
3393 """__repr__(Diffusion self) -> std::string"""
3394 return _IMP_atom.Diffusion___repr__(self)
3396 __swig_destroy__ = _IMP_atom.delete_Diffusion
3397 __del__ =
lambda self :
None;
3398 Diffusion_swigregister = _IMP_atom.Diffusion_swigregister
3399 Diffusion_swigregister(Diffusion)
3401 def Diffusion_setup_particle(*args):
3403 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float D) -> Diffusion
3404 setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
3405 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
3406 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
3407 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Diffusion
3408 Diffusion_setup_particle(_ParticleAdaptor decorator) -> Diffusion
3410 return _IMP_atom.Diffusion_setup_particle(*args)
3412 def Diffusion_get_is_setup(*args):
3414 get_is_setup(_ParticleAdaptor p) -> bool
3415 Diffusion_get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
3417 return _IMP_atom.Diffusion_get_is_setup(*args)
3419 def Diffusion_get_diffusion_coefficient_key():
3420 """Diffusion_get_diffusion_coefficient_key() -> FloatKey"""
3421 return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
3424 def get_diffusion_coefficient_from_cm2_per_second(*args):
3425 """get_diffusion_coefficient_from_cm2_per_second(double din) -> double"""
3426 return _IMP_atom.get_diffusion_coefficient_from_cm2_per_second(*args)
3427 class RigidBodyDiffusion(Diffusion):
3428 """Proxy of C++ IMP::atom::RigidBodyDiffusion class"""
3429 __swig_setmethods__ = {}
3430 for _s
in [Diffusion]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
3431 __setattr__ =
lambda self, name, value: _swig_setattr(self, RigidBodyDiffusion, name, value)
3432 __swig_getmethods__ = {}
3433 for _s
in [Diffusion]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
3434 __getattr__ =
lambda self, name: _swig_getattr(self, RigidBodyDiffusion, name)
3435 def __init__(self, *args):
3437 __init__(IMP::atom::RigidBodyDiffusion self) -> RigidBodyDiffusion
3438 __init__(IMP::atom::RigidBodyDiffusion self, Model m, ::IMP::kernel::ParticleIndex id) -> RigidBodyDiffusion
3439 __init__(IMP::atom::RigidBodyDiffusion self, _ParticleAdaptor d) -> RigidBodyDiffusion
3441 this = _IMP_atom.new_RigidBodyDiffusion(*args)
3442 try: self.this.append(this)
3443 except: self.this = this
3444 def show(self, *args):
3446 show(RigidBodyDiffusion self, _ostream out=std::cout)
3447 show(RigidBodyDiffusion self)
3449 return _IMP_atom.RigidBodyDiffusion_show(self, *args)
3451 def setup_particle(*args):
3453 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> RigidBodyDiffusion
3454 setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
3456 return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
3458 if _newclass:setup_particle = staticmethod(setup_particle)
3459 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
3461 """get_rotational_diffusion_coefficient(RigidBodyDiffusion self) -> double"""
3462 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient(self)
3464 def set_rotational_diffusion_coefficient(self, *args):
3465 """set_rotational_diffusion_coefficient(RigidBodyDiffusion self, double d)"""
3466 return _IMP_atom.RigidBodyDiffusion_set_rotational_diffusion_coefficient(self, *args)
3468 def get_is_setup(*args):
3470 get_is_setup(_ParticleAdaptor p) -> bool
3471 get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
3473 return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
3475 if _newclass:get_is_setup = staticmethod(get_is_setup)
3476 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
3477 def get_rotational_diffusion_coefficient_key():
3478 """get_rotational_diffusion_coefficient_key() -> FloatKey"""
3479 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
3481 if _newclass:get_rotational_diffusion_coefficient_key = staticmethod(get_rotational_diffusion_coefficient_key)
3482 __swig_getmethods__[
"get_rotational_diffusion_coefficient_key"] =
lambda x: get_rotational_diffusion_coefficient_key
3483 def add_attribute(self, *args):
3485 add_attribute(RigidBodyDiffusion self, FloatKey k, IMP::Float v, bool opt)
3486 add_attribute(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
3487 add_attribute(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
3488 add_attribute(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
3489 add_attribute(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
3490 add_attribute(RigidBodyDiffusion self, ObjectKey a0, Object a1)
3492 return _IMP_atom.RigidBodyDiffusion_add_attribute(self, *args)
3494 def get_value(self, *args):
3496 get_value(RigidBodyDiffusion self, FloatKey a0) -> IMP::Float
3497 get_value(RigidBodyDiffusion self, IntKey a0) -> IMP::Int
3498 get_value(RigidBodyDiffusion self, StringKey a0) -> IMP::String
3499 get_value(RigidBodyDiffusion self, ParticleIndexKey a0) -> Particle
3500 get_value(RigidBodyDiffusion self, ObjectKey a0) -> Object
3502 return _IMP_atom.RigidBodyDiffusion_get_value(self, *args)
3504 def set_value(self, *args):
3506 set_value(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
3507 set_value(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
3508 set_value(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
3509 set_value(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
3510 set_value(RigidBodyDiffusion self, ObjectKey a0, Object a1)
3512 return _IMP_atom.RigidBodyDiffusion_set_value(self, *args)
3514 def remove_attribute(self, *args):
3516 remove_attribute(RigidBodyDiffusion self, FloatKey a0)
3517 remove_attribute(RigidBodyDiffusion self, IntKey a0)
3518 remove_attribute(RigidBodyDiffusion self, StringKey a0)
3519 remove_attribute(RigidBodyDiffusion self, ParticleIndexKey a0)
3520 remove_attribute(RigidBodyDiffusion self, ObjectKey a0)
3522 return _IMP_atom.RigidBodyDiffusion_remove_attribute(self, *args)
3524 def has_attribute(self, *args):
3526 has_attribute(RigidBodyDiffusion self, FloatKey a0) -> bool
3527 has_attribute(RigidBodyDiffusion self, IntKey a0) -> bool
3528 has_attribute(RigidBodyDiffusion self, StringKey a0) -> bool
3529 has_attribute(RigidBodyDiffusion self, ParticleIndexKey a0) -> bool
3530 has_attribute(RigidBodyDiffusion self, ObjectKey a0) -> bool
3532 return _IMP_atom.RigidBodyDiffusion_has_attribute(self, *args)
3534 def get_derivative(self, *args):
3535 """get_derivative(RigidBodyDiffusion self, FloatKey a0) -> double"""
3536 return _IMP_atom.RigidBodyDiffusion_get_derivative(self, *args)
3539 """get_name(RigidBodyDiffusion self) -> std::string"""
3540 return _IMP_atom.RigidBodyDiffusion_get_name(self)
3542 def clear_caches(self):
3543 """clear_caches(RigidBodyDiffusion self)"""
3544 return _IMP_atom.RigidBodyDiffusion_clear_caches(self)
3546 def set_name(self, *args):
3547 """set_name(RigidBodyDiffusion self, std::string a0)"""
3548 return _IMP_atom.RigidBodyDiffusion_set_name(self, *args)
3551 """set_check_level(RigidBodyDiffusion self, IMP::base::CheckLevel a0)"""
3552 return _IMP_atom.RigidBodyDiffusion_set_check_level(self, *args)
3554 def add_to_derivative(self, *args):
3555 """add_to_derivative(RigidBodyDiffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3556 return _IMP_atom.RigidBodyDiffusion_add_to_derivative(self, *args)
3558 def set_is_optimized(self, *args):
3559 """set_is_optimized(RigidBodyDiffusion self, FloatKey a0, bool a1)"""
3560 return _IMP_atom.RigidBodyDiffusion_set_is_optimized(self, *args)
3562 def get_is_optimized(self, *args):
3563 """get_is_optimized(RigidBodyDiffusion self, FloatKey a0) -> bool"""
3564 return _IMP_atom.RigidBodyDiffusion_get_is_optimized(self, *args)
3567 """get_check_level(RigidBodyDiffusion self) -> IMP::base::CheckLevel"""
3568 return _IMP_atom.RigidBodyDiffusion_get_check_level(self)
3570 def __eq__(self, *args):
3572 __eq__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3573 __eq__(RigidBodyDiffusion self, Particle d) -> bool
3575 return _IMP_atom.RigidBodyDiffusion___eq__(self, *args)
3577 def __ne__(self, *args):
3579 __ne__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3580 __ne__(RigidBodyDiffusion self, Particle d) -> bool
3582 return _IMP_atom.RigidBodyDiffusion___ne__(self, *args)
3584 def __le__(self, *args):
3586 __le__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3587 __le__(RigidBodyDiffusion self, Particle d) -> bool
3589 return _IMP_atom.RigidBodyDiffusion___le__(self, *args)
3591 def __lt__(self, *args):
3593 __lt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3594 __lt__(RigidBodyDiffusion self, Particle d) -> bool
3596 return _IMP_atom.RigidBodyDiffusion___lt__(self, *args)
3598 def __ge__(self, *args):
3600 __ge__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3601 __ge__(RigidBodyDiffusion self, Particle d) -> bool
3603 return _IMP_atom.RigidBodyDiffusion___ge__(self, *args)
3605 def __gt__(self, *args):
3607 __gt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3608 __gt__(RigidBodyDiffusion self, Particle d) -> bool
3610 return _IMP_atom.RigidBodyDiffusion___gt__(self, *args)
3613 """__str__(RigidBodyDiffusion self) -> std::string"""
3614 return _IMP_atom.RigidBodyDiffusion___str__(self)
3617 """__repr__(RigidBodyDiffusion self) -> std::string"""
3618 return _IMP_atom.RigidBodyDiffusion___repr__(self)
3620 __swig_destroy__ = _IMP_atom.delete_RigidBodyDiffusion
3621 __del__ =
lambda self :
None;
3622 RigidBodyDiffusion_swigregister = _IMP_atom.RigidBodyDiffusion_swigregister
3623 RigidBodyDiffusion_swigregister(RigidBodyDiffusion)
3625 def RigidBodyDiffusion_setup_particle(*args):
3627 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> RigidBodyDiffusion
3628 RigidBodyDiffusion_setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
3630 return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
3632 def RigidBodyDiffusion_get_is_setup(*args):
3634 get_is_setup(_ParticleAdaptor p) -> bool
3635 RigidBodyDiffusion_get_is_setup(Model m, IMP::kernel::ParticleIndex p) -> bool
3637 return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
3639 def RigidBodyDiffusion_get_rotational_diffusion_coefficient_key():
3640 """RigidBodyDiffusion_get_rotational_diffusion_coefficient_key() -> FloatKey"""
3641 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
3643 class Chain(Hierarchy):
3644 """Proxy of C++ IMP::atom::Chain class"""
3645 __swig_setmethods__ = {}
3646 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
3647 __setattr__ =
lambda self, name, value: _swig_setattr(self, Chain, name, value)
3648 __swig_getmethods__ = {}
3649 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
3650 __getattr__ =
lambda self, name: _swig_getattr(self, Chain, name)
3651 def __init__(self, *args):
3653 __init__(IMP::atom::Chain self) -> Chain
3654 __init__(IMP::atom::Chain self, Model m, ::IMP::kernel::ParticleIndex id) -> Chain
3655 __init__(IMP::atom::Chain self, _ParticleAdaptor d) -> Chain
3657 this = _IMP_atom.new_Chain(*args)
3658 try: self.this.append(this)
3659 except: self.this = this
3660 def show(self, *args):
3662 show(Chain self, _ostream out=std::cout)
3665 return _IMP_atom.Chain_show(self, *args)
3667 def setup_particle(*args):
3669 setup_particle(Model m, IMP::kernel::ParticleIndex pi, std::string id) -> Chain
3670 setup_particle(_ParticleAdaptor decorator, std::string id) -> Chain
3671 setup_particle(Model m, IMP::kernel::ParticleIndex pi, char id) -> Chain
3672 setup_particle(_ParticleAdaptor decorator, char id) -> Chain
3673 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Chain other) -> Chain
3674 setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
3676 return _IMP_atom.Chain_setup_particle(*args)
3678 if _newclass:setup_particle = staticmethod(setup_particle)
3679 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
3680 def get_is_setup(*args):
3682 get_is_setup(_ParticleAdaptor p) -> bool
3683 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
3685 return _IMP_atom.Chain_get_is_setup(*args)
3687 if _newclass:get_is_setup = staticmethod(get_is_setup)
3688 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
3690 """get_id(Chain self) -> std::string"""
3691 return _IMP_atom.Chain_get_id(self)
3693 def get_id_char(self):
3694 """get_id_char(Chain self) -> char"""
3695 return _IMP_atom.Chain_get_id_char(self)
3697 def set_id(self, *args):
3698 """set_id(Chain self, std::string c)"""
3699 return _IMP_atom.Chain_set_id(self, *args)
3702 """get_id_key() -> StringKey"""
3703 return _IMP_atom.Chain_get_id_key()
3705 if _newclass:get_id_key = staticmethod(get_id_key)
3706 __swig_getmethods__[
"get_id_key"] =
lambda x: get_id_key
3707 def add_attribute(self, *args):
3709 add_attribute(Chain self, FloatKey k, IMP::Float v, bool opt)
3710 add_attribute(Chain self, FloatKey a0, IMP::Float a1)
3711 add_attribute(Chain self, IntKey a0, IMP::Int a1)
3712 add_attribute(Chain self, StringKey a0, IMP::String a1)
3713 add_attribute(Chain self, ParticleIndexKey a0, Particle a1)
3714 add_attribute(Chain self, ObjectKey a0, Object a1)
3716 return _IMP_atom.Chain_add_attribute(self, *args)
3718 def get_value(self, *args):
3720 get_value(Chain self, FloatKey a0) -> IMP::Float
3721 get_value(Chain self, IntKey a0) -> IMP::Int
3722 get_value(Chain self, StringKey a0) -> IMP::String
3723 get_value(Chain self, ParticleIndexKey a0) -> Particle
3724 get_value(Chain self, ObjectKey a0) -> Object
3726 return _IMP_atom.Chain_get_value(self, *args)
3728 def set_value(self, *args):
3730 set_value(Chain self, FloatKey a0, IMP::Float a1)
3731 set_value(Chain self, IntKey a0, IMP::Int a1)
3732 set_value(Chain self, StringKey a0, IMP::String a1)
3733 set_value(Chain self, ParticleIndexKey a0, Particle a1)
3734 set_value(Chain self, ObjectKey a0, Object a1)
3736 return _IMP_atom.Chain_set_value(self, *args)
3738 def remove_attribute(self, *args):
3740 remove_attribute(Chain self, FloatKey a0)
3741 remove_attribute(Chain self, IntKey a0)
3742 remove_attribute(Chain self, StringKey a0)
3743 remove_attribute(Chain self, ParticleIndexKey a0)
3744 remove_attribute(Chain self, ObjectKey a0)
3746 return _IMP_atom.Chain_remove_attribute(self, *args)
3748 def has_attribute(self, *args):
3750 has_attribute(Chain self, FloatKey a0) -> bool
3751 has_attribute(Chain self, IntKey a0) -> bool
3752 has_attribute(Chain self, StringKey a0) -> bool
3753 has_attribute(Chain self, ParticleIndexKey a0) -> bool
3754 has_attribute(Chain self, ObjectKey a0) -> bool
3756 return _IMP_atom.Chain_has_attribute(self, *args)
3758 def get_derivative(self, *args):
3759 """get_derivative(Chain self, FloatKey a0) -> double"""
3760 return _IMP_atom.Chain_get_derivative(self, *args)
3763 """get_name(Chain self) -> std::string"""
3764 return _IMP_atom.Chain_get_name(self)
3766 def clear_caches(self):
3767 """clear_caches(Chain self)"""
3768 return _IMP_atom.Chain_clear_caches(self)
3770 def set_name(self, *args):
3771 """set_name(Chain self, std::string a0)"""
3772 return _IMP_atom.Chain_set_name(self, *args)
3775 """set_check_level(Chain self, IMP::base::CheckLevel a0)"""
3776 return _IMP_atom.Chain_set_check_level(self, *args)
3778 def add_to_derivative(self, *args):
3779 """add_to_derivative(Chain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3780 return _IMP_atom.Chain_add_to_derivative(self, *args)
3782 def set_is_optimized(self, *args):
3783 """set_is_optimized(Chain self, FloatKey a0, bool a1)"""
3784 return _IMP_atom.Chain_set_is_optimized(self, *args)
3786 def get_is_optimized(self, *args):
3787 """get_is_optimized(Chain self, FloatKey a0) -> bool"""
3788 return _IMP_atom.Chain_get_is_optimized(self, *args)
3791 """get_check_level(Chain self) -> IMP::base::CheckLevel"""
3792 return _IMP_atom.Chain_get_check_level(self)
3794 def __eq__(self, *args):
3796 __eq__(Chain self, Chain o) -> bool
3797 __eq__(Chain self, Particle d) -> bool
3799 return _IMP_atom.Chain___eq__(self, *args)
3801 def __ne__(self, *args):
3803 __ne__(Chain self, Chain o) -> bool
3804 __ne__(Chain self, Particle d) -> bool
3806 return _IMP_atom.Chain___ne__(self, *args)
3808 def __le__(self, *args):
3810 __le__(Chain self, Chain o) -> bool
3811 __le__(Chain self, Particle d) -> bool
3813 return _IMP_atom.Chain___le__(self, *args)
3815 def __lt__(self, *args):
3817 __lt__(Chain self, Chain o) -> bool
3818 __lt__(Chain self, Particle d) -> bool
3820 return _IMP_atom.Chain___lt__(self, *args)
3822 def __ge__(self, *args):
3824 __ge__(Chain self, Chain o) -> bool
3825 __ge__(Chain self, Particle d) -> bool
3827 return _IMP_atom.Chain___ge__(self, *args)
3829 def __gt__(self, *args):
3831 __gt__(Chain self, Chain o) -> bool
3832 __gt__(Chain self, Particle d) -> bool
3834 return _IMP_atom.Chain___gt__(self, *args)
3837 """__str__(Chain self) -> std::string"""
3838 return _IMP_atom.Chain___str__(self)
3841 """__repr__(Chain self) -> std::string"""
3842 return _IMP_atom.Chain___repr__(self)
3844 __swig_destroy__ = _IMP_atom.delete_Chain
3845 __del__ =
lambda self :
None;
3846 Chain_swigregister = _IMP_atom.Chain_swigregister
3847 Chain_swigregister(Chain)
3849 def Chain_setup_particle(*args):
3851 setup_particle(Model m, IMP::kernel::ParticleIndex pi, std::string id) -> Chain
3852 setup_particle(_ParticleAdaptor decorator, std::string id) -> Chain
3853 setup_particle(Model m, IMP::kernel::ParticleIndex pi, char id) -> Chain
3854 setup_particle(_ParticleAdaptor decorator, char id) -> Chain
3855 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Chain other) -> Chain
3856 Chain_setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
3858 return _IMP_atom.Chain_setup_particle(*args)
3860 def Chain_get_is_setup(*args):
3862 get_is_setup(_ParticleAdaptor p) -> bool
3863 Chain_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
3865 return _IMP_atom.Chain_get_is_setup(*args)
3867 def Chain_get_id_key():
3868 """Chain_get_id_key() -> StringKey"""
3869 return _IMP_atom.Chain_get_id_key()
3873 """get_chain(Hierarchy h) -> Chain"""
3874 return _IMP_atom.get_chain(*args)
3877 """get_chain_id(Hierarchy h) -> std::string"""
3878 return _IMP_atom.get_chain_id(*args)
3880 """Proxy of C++ IMP::atom::Charged class"""
3881 __swig_setmethods__ = {}
3882 for _s
in [
IMP.core.XYZ]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
3883 __setattr__ =
lambda self, name, value: _swig_setattr(self, Charged, name, value)
3884 __swig_getmethods__ = {}
3885 for _s
in [
IMP.core.XYZ]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
3886 __getattr__ =
lambda self, name: _swig_getattr(self, Charged, name)
3887 def __init__(self, *args):
3889 __init__(IMP::atom::Charged self) -> Charged
3890 __init__(IMP::atom::Charged self, Model m, ::IMP::kernel::ParticleIndex id) -> Charged
3891 __init__(IMP::atom::Charged self, _ParticleAdaptor d) -> Charged
3893 this = _IMP_atom.new_Charged(*args)
3894 try: self.this.append(this)
3895 except: self.this = this
3896 def show(self, *args):
3898 show(Charged self, _ostream out=std::cout)
3901 return _IMP_atom.Charged_show(self, *args)
3903 def setup_particle(*args):
3905 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float charge) -> Charged
3906 setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
3907 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
3908 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
3910 return _IMP_atom.Charged_setup_particle(*args)
3912 if _newclass:setup_particle = staticmethod(setup_particle)
3913 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
3914 def get_charge(self):
3915 """get_charge(Charged self) -> IMP::Float"""
3916 return _IMP_atom.Charged_get_charge(self)
3918 def set_charge(self, *args):
3919 """set_charge(Charged self, IMP::Float t)"""
3920 return _IMP_atom.Charged_set_charge(self, *args)
3922 def get_is_setup(*args):
3924 get_is_setup(_ParticleAdaptor p) -> bool
3925 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
3927 return _IMP_atom.Charged_get_is_setup(*args)
3929 if _newclass:get_is_setup = staticmethod(get_is_setup)
3930 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
3931 def get_charge_key():
3932 """get_charge_key() -> FloatKey"""
3933 return _IMP_atom.Charged_get_charge_key()
3935 if _newclass:get_charge_key = staticmethod(get_charge_key)
3936 __swig_getmethods__[
"get_charge_key"] =
lambda x: get_charge_key
3937 def add_attribute(self, *args):
3939 add_attribute(Charged self, FloatKey k, IMP::Float v, bool opt)
3940 add_attribute(Charged self, FloatKey a0, IMP::Float a1)
3941 add_attribute(Charged self, IntKey a0, IMP::Int a1)
3942 add_attribute(Charged self, StringKey a0, IMP::String a1)
3943 add_attribute(Charged self, ParticleIndexKey a0, Particle a1)
3944 add_attribute(Charged self, ObjectKey a0, Object a1)
3946 return _IMP_atom.Charged_add_attribute(self, *args)
3948 def get_value(self, *args):
3950 get_value(Charged self, FloatKey a0) -> IMP::Float
3951 get_value(Charged self, IntKey a0) -> IMP::Int
3952 get_value(Charged self, StringKey a0) -> IMP::String
3953 get_value(Charged self, ParticleIndexKey a0) -> Particle
3954 get_value(Charged self, ObjectKey a0) -> Object
3956 return _IMP_atom.Charged_get_value(self, *args)
3958 def set_value(self, *args):
3960 set_value(Charged self, FloatKey a0, IMP::Float a1)
3961 set_value(Charged self, IntKey a0, IMP::Int a1)
3962 set_value(Charged self, StringKey a0, IMP::String a1)
3963 set_value(Charged self, ParticleIndexKey a0, Particle a1)
3964 set_value(Charged self, ObjectKey a0, Object a1)
3966 return _IMP_atom.Charged_set_value(self, *args)
3968 def remove_attribute(self, *args):
3970 remove_attribute(Charged self, FloatKey a0)
3971 remove_attribute(Charged self, IntKey a0)
3972 remove_attribute(Charged self, StringKey a0)
3973 remove_attribute(Charged self, ParticleIndexKey a0)
3974 remove_attribute(Charged self, ObjectKey a0)
3976 return _IMP_atom.Charged_remove_attribute(self, *args)
3978 def has_attribute(self, *args):
3980 has_attribute(Charged self, FloatKey a0) -> bool
3981 has_attribute(Charged self, IntKey a0) -> bool
3982 has_attribute(Charged self, StringKey a0) -> bool
3983 has_attribute(Charged self, ParticleIndexKey a0) -> bool
3984 has_attribute(Charged self, ObjectKey a0) -> bool
3986 return _IMP_atom.Charged_has_attribute(self, *args)
3988 def get_derivative(self, *args):
3989 """get_derivative(Charged self, FloatKey a0) -> double"""
3990 return _IMP_atom.Charged_get_derivative(self, *args)
3993 """get_name(Charged self) -> std::string"""
3994 return _IMP_atom.Charged_get_name(self)
3996 def clear_caches(self):
3997 """clear_caches(Charged self)"""
3998 return _IMP_atom.Charged_clear_caches(self)
4000 def set_name(self, *args):
4001 """set_name(Charged self, std::string a0)"""
4002 return _IMP_atom.Charged_set_name(self, *args)
4005 """set_check_level(Charged self, IMP::base::CheckLevel a0)"""
4006 return _IMP_atom.Charged_set_check_level(self, *args)
4008 def add_to_derivative(self, *args):
4009 """add_to_derivative(Charged self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4010 return _IMP_atom.Charged_add_to_derivative(self, *args)
4012 def set_is_optimized(self, *args):
4013 """set_is_optimized(Charged self, FloatKey a0, bool a1)"""
4014 return _IMP_atom.Charged_set_is_optimized(self, *args)
4016 def get_is_optimized(self, *args):
4017 """get_is_optimized(Charged self, FloatKey a0) -> bool"""
4018 return _IMP_atom.Charged_get_is_optimized(self, *args)
4021 """get_check_level(Charged self) -> IMP::base::CheckLevel"""
4022 return _IMP_atom.Charged_get_check_level(self)
4024 def __eq__(self, *args):
4026 __eq__(Charged self, Charged o) -> bool
4027 __eq__(Charged self, Particle d) -> bool
4029 return _IMP_atom.Charged___eq__(self, *args)
4031 def __ne__(self, *args):
4033 __ne__(Charged self, Charged o) -> bool
4034 __ne__(Charged self, Particle d) -> bool
4036 return _IMP_atom.Charged___ne__(self, *args)
4038 def __le__(self, *args):
4040 __le__(Charged self, Charged o) -> bool
4041 __le__(Charged self, Particle d) -> bool
4043 return _IMP_atom.Charged___le__(self, *args)
4045 def __lt__(self, *args):
4047 __lt__(Charged self, Charged o) -> bool
4048 __lt__(Charged self, Particle d) -> bool
4050 return _IMP_atom.Charged___lt__(self, *args)
4052 def __ge__(self, *args):
4054 __ge__(Charged self, Charged o) -> bool
4055 __ge__(Charged self, Particle d) -> bool
4057 return _IMP_atom.Charged___ge__(self, *args)
4059 def __gt__(self, *args):
4061 __gt__(Charged self, Charged o) -> bool
4062 __gt__(Charged self, Particle d) -> bool
4064 return _IMP_atom.Charged___gt__(self, *args)
4067 """__str__(Charged self) -> std::string"""
4068 return _IMP_atom.Charged___str__(self)
4071 """__repr__(Charged self) -> std::string"""
4072 return _IMP_atom.Charged___repr__(self)
4074 __swig_destroy__ = _IMP_atom.delete_Charged
4075 __del__ =
lambda self :
None;
4076 Charged_swigregister = _IMP_atom.Charged_swigregister
4077 Charged_swigregister(Charged)
4079 def Charged_setup_particle(*args):
4081 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float charge) -> Charged
4082 setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
4083 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
4084 Charged_setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
4086 return _IMP_atom.Charged_setup_particle(*args)
4088 def Charged_get_is_setup(*args):
4090 get_is_setup(_ParticleAdaptor p) -> bool
4091 Charged_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4093 return _IMP_atom.Charged_get_is_setup(*args)
4095 def Charged_get_charge_key():
4096 """Charged_get_charge_key() -> FloatKey"""
4097 return _IMP_atom.Charged_get_charge_key()
4100 """Proxy of C++ IMP::atom::CoulombPairScore class"""
4101 __swig_setmethods__ = {}
4102 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4103 __setattr__ =
lambda self, name, value: _swig_setattr(self, CoulombPairScore, name, value)
4104 __swig_getmethods__ = {}
4105 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4106 __getattr__ =
lambda self, name: _swig_getattr(self, CoulombPairScore, name)
4107 def __init__(self, *args):
4108 """__init__(IMP::atom::CoulombPairScore self, SmoothingFunction f) -> CoulombPairScore"""
4109 this = _IMP_atom.new_CoulombPairScore(*args)
4110 try: self.this.append(this)
4111 except: self.this = this
4112 def set_relative_dielectric(self, *args):
4113 """set_relative_dielectric(CoulombPairScore self, double relative_dielectric)"""
4114 return _IMP_atom.CoulombPairScore_set_relative_dielectric(self, *args)
4116 def get_relative_dielectric(self):
4117 """get_relative_dielectric(CoulombPairScore self) -> double"""
4118 return _IMP_atom.CoulombPairScore_get_relative_dielectric(self)
4120 def do_get_inputs(self, *args):
4121 """do_get_inputs(CoulombPairScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
4122 return _IMP_atom.CoulombPairScore_do_get_inputs(self, *args)
4124 def get_version_info(self):
4125 """get_version_info(CoulombPairScore self) -> VersionInfo"""
4126 return _IMP_atom.CoulombPairScore_get_version_info(self)
4129 """__str__(CoulombPairScore self) -> std::string"""
4130 return _IMP_atom.CoulombPairScore___str__(self)
4133 """__repr__(CoulombPairScore self) -> std::string"""
4134 return _IMP_atom.CoulombPairScore___repr__(self)
4137 return _object_cast_to_CoulombPairScore(o)
4138 get_from = staticmethod(get_from)
4140 CoulombPairScore_swigregister = _IMP_atom.CoulombPairScore_swigregister
4141 CoulombPairScore_swigregister(CoulombPairScore)
4143 class Domain(Hierarchy):
4144 """Proxy of C++ IMP::atom::Domain class"""
4145 __swig_setmethods__ = {}
4146 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4147 __setattr__ =
lambda self, name, value: _swig_setattr(self, Domain, name, value)
4148 __swig_getmethods__ = {}
4149 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4150 __getattr__ =
lambda self, name: _swig_getattr(self, Domain, name)
4151 def set_index_range(self, *args):
4152 """set_index_range(Domain self, IMP::IntRange ir)"""
4153 return _IMP_atom.Domain_set_index_range(self, *args)
4155 def get_index_range(self):
4156 """get_index_range(Domain self) -> IMP::IntRange"""
4157 return _IMP_atom.Domain_get_index_range(self)
4159 def __init__(self, *args):
4161 __init__(IMP::atom::Domain self) -> Domain
4162 __init__(IMP::atom::Domain self, Model m, ::IMP::kernel::ParticleIndex id) -> Domain
4163 __init__(IMP::atom::Domain self, _ParticleAdaptor d) -> Domain
4165 this = _IMP_atom.new_Domain(*args)
4166 try: self.this.append(this)
4167 except: self.this = this
4168 def get_is_setup(*args):
4170 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4171 get_is_setup(_ParticleAdaptor p) -> bool
4173 return _IMP_atom.Domain_get_is_setup(*args)
4175 if _newclass:get_is_setup = staticmethod(get_is_setup)
4176 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
4177 def show(self, *args):
4179 show(Domain self, _ostream out=std::cout)
4182 return _IMP_atom.Domain_show(self, *args)
4184 def setup_particle(*args):
4186 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Domain other) -> Domain
4187 setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
4188 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::IntRange residues) -> Domain
4189 setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
4191 return _IMP_atom.Domain_setup_particle(*args)
4193 if _newclass:setup_particle = staticmethod(setup_particle)
4194 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
4195 def add_attribute(self, *args):
4197 add_attribute(Domain self, FloatKey k, IMP::Float v, bool opt)
4198 add_attribute(Domain self, FloatKey a0, IMP::Float a1)
4199 add_attribute(Domain self, IntKey a0, IMP::Int a1)
4200 add_attribute(Domain self, StringKey a0, IMP::String a1)
4201 add_attribute(Domain self, ParticleIndexKey a0, Particle a1)
4202 add_attribute(Domain self, ObjectKey a0, Object a1)
4204 return _IMP_atom.Domain_add_attribute(self, *args)
4206 def get_value(self, *args):
4208 get_value(Domain self, FloatKey a0) -> IMP::Float
4209 get_value(Domain self, IntKey a0) -> IMP::Int
4210 get_value(Domain self, StringKey a0) -> IMP::String
4211 get_value(Domain self, ParticleIndexKey a0) -> Particle
4212 get_value(Domain self, ObjectKey a0) -> Object
4214 return _IMP_atom.Domain_get_value(self, *args)
4216 def set_value(self, *args):
4218 set_value(Domain self, FloatKey a0, IMP::Float a1)
4219 set_value(Domain self, IntKey a0, IMP::Int a1)
4220 set_value(Domain self, StringKey a0, IMP::String a1)
4221 set_value(Domain self, ParticleIndexKey a0, Particle a1)
4222 set_value(Domain self, ObjectKey a0, Object a1)
4224 return _IMP_atom.Domain_set_value(self, *args)
4226 def remove_attribute(self, *args):
4228 remove_attribute(Domain self, FloatKey a0)
4229 remove_attribute(Domain self, IntKey a0)
4230 remove_attribute(Domain self, StringKey a0)
4231 remove_attribute(Domain self, ParticleIndexKey a0)
4232 remove_attribute(Domain self, ObjectKey a0)
4234 return _IMP_atom.Domain_remove_attribute(self, *args)
4236 def has_attribute(self, *args):
4238 has_attribute(Domain self, FloatKey a0) -> bool
4239 has_attribute(Domain self, IntKey a0) -> bool
4240 has_attribute(Domain self, StringKey a0) -> bool
4241 has_attribute(Domain self, ParticleIndexKey a0) -> bool
4242 has_attribute(Domain self, ObjectKey a0) -> bool
4244 return _IMP_atom.Domain_has_attribute(self, *args)
4246 def get_derivative(self, *args):
4247 """get_derivative(Domain self, FloatKey a0) -> double"""
4248 return _IMP_atom.Domain_get_derivative(self, *args)
4251 """get_name(Domain self) -> std::string"""
4252 return _IMP_atom.Domain_get_name(self)
4254 def clear_caches(self):
4255 """clear_caches(Domain self)"""
4256 return _IMP_atom.Domain_clear_caches(self)
4258 def set_name(self, *args):
4259 """set_name(Domain self, std::string a0)"""
4260 return _IMP_atom.Domain_set_name(self, *args)
4263 """set_check_level(Domain self, IMP::base::CheckLevel a0)"""
4264 return _IMP_atom.Domain_set_check_level(self, *args)
4266 def add_to_derivative(self, *args):
4267 """add_to_derivative(Domain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4268 return _IMP_atom.Domain_add_to_derivative(self, *args)
4270 def set_is_optimized(self, *args):
4271 """set_is_optimized(Domain self, FloatKey a0, bool a1)"""
4272 return _IMP_atom.Domain_set_is_optimized(self, *args)
4274 def get_is_optimized(self, *args):
4275 """get_is_optimized(Domain self, FloatKey a0) -> bool"""
4276 return _IMP_atom.Domain_get_is_optimized(self, *args)
4279 """get_check_level(Domain self) -> IMP::base::CheckLevel"""
4280 return _IMP_atom.Domain_get_check_level(self)
4282 def __eq__(self, *args):
4284 __eq__(Domain self, Domain o) -> bool
4285 __eq__(Domain self, Particle d) -> bool
4287 return _IMP_atom.Domain___eq__(self, *args)
4289 def __ne__(self, *args):
4291 __ne__(Domain self, Domain o) -> bool
4292 __ne__(Domain self, Particle d) -> bool
4294 return _IMP_atom.Domain___ne__(self, *args)
4296 def __le__(self, *args):
4298 __le__(Domain self, Domain o) -> bool
4299 __le__(Domain self, Particle d) -> bool
4301 return _IMP_atom.Domain___le__(self, *args)
4303 def __lt__(self, *args):
4305 __lt__(Domain self, Domain o) -> bool
4306 __lt__(Domain self, Particle d) -> bool
4308 return _IMP_atom.Domain___lt__(self, *args)
4310 def __ge__(self, *args):
4312 __ge__(Domain self, Domain o) -> bool
4313 __ge__(Domain self, Particle d) -> bool
4315 return _IMP_atom.Domain___ge__(self, *args)
4317 def __gt__(self, *args):
4319 __gt__(Domain self, Domain o) -> bool
4320 __gt__(Domain self, Particle d) -> bool
4322 return _IMP_atom.Domain___gt__(self, *args)
4325 """__str__(Domain self) -> std::string"""
4326 return _IMP_atom.Domain___str__(self)
4329 """__repr__(Domain self) -> std::string"""
4330 return _IMP_atom.Domain___repr__(self)
4332 __swig_destroy__ = _IMP_atom.delete_Domain
4333 __del__ =
lambda self :
None;
4334 Domain_swigregister = _IMP_atom.Domain_swigregister
4335 Domain_swigregister(Domain)
4337 def Domain_get_is_setup(*args):
4339 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4340 Domain_get_is_setup(_ParticleAdaptor p) -> bool
4342 return _IMP_atom.Domain_get_is_setup(*args)
4344 def Domain_setup_particle(*args):
4346 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Domain other) -> Domain
4347 setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
4348 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::IntRange residues) -> Domain
4349 Domain_setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
4351 return _IMP_atom.Domain_setup_particle(*args)
4354 """Proxy of C++ IMP::atom::LennardJones class"""
4355 __swig_setmethods__ = {}
4356 for _s
in [
IMP.core.XYZR]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4357 __setattr__ =
lambda self, name, value: _swig_setattr(self, LennardJones, name, value)
4358 __swig_getmethods__ = {}
4359 for _s
in [
IMP.core.XYZR]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4360 __getattr__ =
lambda self, name: _swig_getattr(self, LennardJones, name)
4361 def __init__(self, *args):
4363 __init__(IMP::atom::LennardJones self) -> LennardJones
4364 __init__(IMP::atom::LennardJones self, Model m, ::IMP::kernel::ParticleIndex id) -> LennardJones
4365 __init__(IMP::atom::LennardJones self, _ParticleAdaptor d) -> LennardJones
4367 this = _IMP_atom.new_LennardJones(*args)
4368 try: self.this.append(this)
4369 except: self.this = this
4370 def show(self, *args):
4372 show(LennardJones self, _ostream out=std::cout)
4373 show(LennardJones self)
4375 return _IMP_atom.LennardJones_show(self, *args)
4377 def setup_particle(*args):
4379 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> LennardJones
4380 setup_particle(_ParticleAdaptor decorator) -> LennardJones
4381 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float well_depth) -> LennardJones
4382 setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
4384 return _IMP_atom.LennardJones_setup_particle(*args)
4386 if _newclass:setup_particle = staticmethod(setup_particle)
4387 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
4388 def get_well_depth(self):
4389 """get_well_depth(LennardJones self) -> IMP::Float"""
4390 return _IMP_atom.LennardJones_get_well_depth(self)
4392 def set_well_depth(self, *args):
4393 """set_well_depth(LennardJones self, IMP::Float well_depth)"""
4394 return _IMP_atom.LennardJones_set_well_depth(self, *args)
4396 def get_is_setup(*args):
4398 get_is_setup(_ParticleAdaptor p) -> bool
4399 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4401 return _IMP_atom.LennardJones_get_is_setup(*args)
4403 if _newclass:get_is_setup = staticmethod(get_is_setup)
4404 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
4405 def get_well_depth_key():
4406 """get_well_depth_key() -> FloatKey"""
4407 return _IMP_atom.LennardJones_get_well_depth_key()
4409 if _newclass:get_well_depth_key = staticmethod(get_well_depth_key)
4410 __swig_getmethods__[
"get_well_depth_key"] =
lambda x: get_well_depth_key
4411 def add_attribute(self, *args):
4413 add_attribute(LennardJones self, FloatKey k, IMP::Float v, bool opt)
4414 add_attribute(LennardJones self, FloatKey a0, IMP::Float a1)
4415 add_attribute(LennardJones self, IntKey a0, IMP::Int a1)
4416 add_attribute(LennardJones self, StringKey a0, IMP::String a1)
4417 add_attribute(LennardJones self, ParticleIndexKey a0, Particle a1)
4418 add_attribute(LennardJones self, ObjectKey a0, Object a1)
4420 return _IMP_atom.LennardJones_add_attribute(self, *args)
4422 def get_value(self, *args):
4424 get_value(LennardJones self, FloatKey a0) -> IMP::Float
4425 get_value(LennardJones self, IntKey a0) -> IMP::Int
4426 get_value(LennardJones self, StringKey a0) -> IMP::String
4427 get_value(LennardJones self, ParticleIndexKey a0) -> Particle
4428 get_value(LennardJones self, ObjectKey a0) -> Object
4430 return _IMP_atom.LennardJones_get_value(self, *args)
4432 def set_value(self, *args):
4434 set_value(LennardJones self, FloatKey a0, IMP::Float a1)
4435 set_value(LennardJones self, IntKey a0, IMP::Int a1)
4436 set_value(LennardJones self, StringKey a0, IMP::String a1)
4437 set_value(LennardJones self, ParticleIndexKey a0, Particle a1)
4438 set_value(LennardJones self, ObjectKey a0, Object a1)
4440 return _IMP_atom.LennardJones_set_value(self, *args)
4442 def remove_attribute(self, *args):
4444 remove_attribute(LennardJones self, FloatKey a0)
4445 remove_attribute(LennardJones self, IntKey a0)
4446 remove_attribute(LennardJones self, StringKey a0)
4447 remove_attribute(LennardJones self, ParticleIndexKey a0)
4448 remove_attribute(LennardJones self, ObjectKey a0)
4450 return _IMP_atom.LennardJones_remove_attribute(self, *args)
4452 def has_attribute(self, *args):
4454 has_attribute(LennardJones self, FloatKey a0) -> bool
4455 has_attribute(LennardJones self, IntKey a0) -> bool
4456 has_attribute(LennardJones self, StringKey a0) -> bool
4457 has_attribute(LennardJones self, ParticleIndexKey a0) -> bool
4458 has_attribute(LennardJones self, ObjectKey a0) -> bool
4460 return _IMP_atom.LennardJones_has_attribute(self, *args)
4462 def get_derivative(self, *args):
4463 """get_derivative(LennardJones self, FloatKey a0) -> double"""
4464 return _IMP_atom.LennardJones_get_derivative(self, *args)
4467 """get_name(LennardJones self) -> std::string"""
4468 return _IMP_atom.LennardJones_get_name(self)
4470 def clear_caches(self):
4471 """clear_caches(LennardJones self)"""
4472 return _IMP_atom.LennardJones_clear_caches(self)
4474 def set_name(self, *args):
4475 """set_name(LennardJones self, std::string a0)"""
4476 return _IMP_atom.LennardJones_set_name(self, *args)
4479 """set_check_level(LennardJones self, IMP::base::CheckLevel a0)"""
4480 return _IMP_atom.LennardJones_set_check_level(self, *args)
4482 def add_to_derivative(self, *args):
4483 """add_to_derivative(LennardJones self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4484 return _IMP_atom.LennardJones_add_to_derivative(self, *args)
4486 def set_is_optimized(self, *args):
4487 """set_is_optimized(LennardJones self, FloatKey a0, bool a1)"""
4488 return _IMP_atom.LennardJones_set_is_optimized(self, *args)
4490 def get_is_optimized(self, *args):
4491 """get_is_optimized(LennardJones self, FloatKey a0) -> bool"""
4492 return _IMP_atom.LennardJones_get_is_optimized(self, *args)
4495 """get_check_level(LennardJones self) -> IMP::base::CheckLevel"""
4496 return _IMP_atom.LennardJones_get_check_level(self)
4498 def __eq__(self, *args):
4500 __eq__(LennardJones self, LennardJones o) -> bool
4501 __eq__(LennardJones self, Particle d) -> bool
4503 return _IMP_atom.LennardJones___eq__(self, *args)
4505 def __ne__(self, *args):
4507 __ne__(LennardJones self, LennardJones o) -> bool
4508 __ne__(LennardJones self, Particle d) -> bool
4510 return _IMP_atom.LennardJones___ne__(self, *args)
4512 def __le__(self, *args):
4514 __le__(LennardJones self, LennardJones o) -> bool
4515 __le__(LennardJones self, Particle d) -> bool
4517 return _IMP_atom.LennardJones___le__(self, *args)
4519 def __lt__(self, *args):
4521 __lt__(LennardJones self, LennardJones o) -> bool
4522 __lt__(LennardJones self, Particle d) -> bool
4524 return _IMP_atom.LennardJones___lt__(self, *args)
4526 def __ge__(self, *args):
4528 __ge__(LennardJones self, LennardJones o) -> bool
4529 __ge__(LennardJones self, Particle d) -> bool
4531 return _IMP_atom.LennardJones___ge__(self, *args)
4533 def __gt__(self, *args):
4535 __gt__(LennardJones self, LennardJones o) -> bool
4536 __gt__(LennardJones self, Particle d) -> bool
4538 return _IMP_atom.LennardJones___gt__(self, *args)
4541 """__str__(LennardJones self) -> std::string"""
4542 return _IMP_atom.LennardJones___str__(self)
4545 """__repr__(LennardJones self) -> std::string"""
4546 return _IMP_atom.LennardJones___repr__(self)
4548 __swig_destroy__ = _IMP_atom.delete_LennardJones
4549 __del__ =
lambda self :
None;
4550 LennardJones_swigregister = _IMP_atom.LennardJones_swigregister
4551 LennardJones_swigregister(LennardJones)
4553 def LennardJones_setup_particle(*args):
4555 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> LennardJones
4556 setup_particle(_ParticleAdaptor decorator) -> LennardJones
4557 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float well_depth) -> LennardJones
4558 LennardJones_setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
4560 return _IMP_atom.LennardJones_setup_particle(*args)
4562 def LennardJones_get_is_setup(*args):
4564 get_is_setup(_ParticleAdaptor p) -> bool
4565 LennardJones_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4567 return _IMP_atom.LennardJones_get_is_setup(*args)
4569 def LennardJones_get_well_depth_key():
4570 """LennardJones_get_well_depth_key() -> FloatKey"""
4571 return _IMP_atom.LennardJones_get_well_depth_key()
4574 """Proxy of C++ IMP::atom::LennardJonesPairScore class"""
4575 __swig_setmethods__ = {}
4576 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4577 __setattr__ =
lambda self, name, value: _swig_setattr(self, LennardJonesPairScore, name, value)
4578 __swig_getmethods__ = {}
4579 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4580 __getattr__ =
lambda self, name: _swig_getattr(self, LennardJonesPairScore, name)
4581 def __init__(self, *args):
4582 """__init__(IMP::atom::LennardJonesPairScore self, SmoothingFunction f) -> LennardJonesPairScore"""
4583 this = _IMP_atom.new_LennardJonesPairScore(*args)
4584 try: self.this.append(this)
4585 except: self.this = this
4586 def set_repulsive_weight(self, *args):
4587 """set_repulsive_weight(LennardJonesPairScore self, double repulsive_weight)"""
4588 return _IMP_atom.LennardJonesPairScore_set_repulsive_weight(self, *args)
4590 def get_repulsive_weight(self):
4591 """get_repulsive_weight(LennardJonesPairScore self) -> double"""
4592 return _IMP_atom.LennardJonesPairScore_get_repulsive_weight(self)
4594 def set_attractive_weight(self, *args):
4595 """set_attractive_weight(LennardJonesPairScore self, double attractive_weight)"""
4596 return _IMP_atom.LennardJonesPairScore_set_attractive_weight(self, *args)
4598 def get_attractive_weight(self):
4599 """get_attractive_weight(LennardJonesPairScore self) -> double"""
4600 return _IMP_atom.LennardJonesPairScore_get_attractive_weight(self)
4602 def do_get_inputs(self, *args):
4603 """do_get_inputs(LennardJonesPairScore self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
4604 return _IMP_atom.LennardJonesPairScore_do_get_inputs(self, *args)
4606 def get_version_info(self):
4607 """get_version_info(LennardJonesPairScore self) -> VersionInfo"""
4608 return _IMP_atom.LennardJonesPairScore_get_version_info(self)
4611 """__str__(LennardJonesPairScore self) -> std::string"""
4612 return _IMP_atom.LennardJonesPairScore___str__(self)
4615 """__repr__(LennardJonesPairScore self) -> std::string"""
4616 return _IMP_atom.LennardJonesPairScore___repr__(self)
4619 return _object_cast_to_LennardJonesPairScore(o)
4620 get_from = staticmethod(get_from)
4622 LennardJonesPairScore_swigregister = _IMP_atom.LennardJonesPairScore_swigregister
4623 LennardJonesPairScore_swigregister(LennardJonesPairScore)
4625 class MolecularDynamics(Simulator):
4626 """Proxy of C++ IMP::atom::MolecularDynamics class"""
4627 __swig_setmethods__ = {}
4628 for _s
in [Simulator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4629 __setattr__ =
lambda self, name, value: _swig_setattr(self, MolecularDynamics, name, value)
4630 __swig_getmethods__ = {}
4631 for _s
in [Simulator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4632 __getattr__ =
lambda self, name: _swig_getattr(self, MolecularDynamics, name)
4633 def __init__(self, *args):
4634 """__init__(IMP::atom::MolecularDynamics self, Model m) -> MolecularDynamics"""
4635 this = _IMP_atom.new_MolecularDynamics(*args)
4636 try: self.this.append(this)
4637 except: self.this = this
4638 def get_kinetic_energy(self):
4639 """get_kinetic_energy(MolecularDynamics self) -> IMP::Float"""
4640 return _IMP_atom.MolecularDynamics_get_kinetic_energy(self)
4642 def get_kinetic_temperature(self, *args):
4643 """get_kinetic_temperature(MolecularDynamics self, IMP::Float ekinetic) -> IMP::Float"""
4644 return _IMP_atom.MolecularDynamics_get_kinetic_temperature(self, *args)
4646 def set_velocity_cap(self, *args):
4647 """set_velocity_cap(MolecularDynamics self, IMP::Float velocity_cap)"""
4648 return _IMP_atom.MolecularDynamics_set_velocity_cap(self, *args)
4650 def assign_velocities(self, *args):
4651 """assign_velocities(MolecularDynamics self, IMP::Float temperature)"""
4652 return _IMP_atom.MolecularDynamics_assign_velocities(self, *args)
4654 def setup(self, *args):
4655 """setup(MolecularDynamics self, IMP::kernel::ParticleIndexes const & ps)"""
4656 return _IMP_atom.MolecularDynamics_setup(self, *args)
4658 def do_step(self, *args):
4659 """do_step(MolecularDynamics self, IMP::kernel::ParticleIndexes const & sc, double dt) -> double"""
4660 return _IMP_atom.MolecularDynamics_do_step(self, *args)
4662 def get_is_simulation_particle(self, *args):
4663 """get_is_simulation_particle(MolecularDynamics self, IMP::kernel::ParticleIndex p) -> bool"""
4664 return _IMP_atom.MolecularDynamics_get_is_simulation_particle(self, *args)
4666 def get_version_info(self):
4667 """get_version_info(MolecularDynamics self) -> VersionInfo"""
4668 return _IMP_atom.MolecularDynamics_get_version_info(self)
4671 """__str__(MolecularDynamics self) -> std::string"""
4672 return _IMP_atom.MolecularDynamics___str__(self)
4675 """__repr__(MolecularDynamics self) -> std::string"""
4676 return _IMP_atom.MolecularDynamics___repr__(self)
4679 return _object_cast_to_MolecularDynamics(o)
4680 get_from = staticmethod(get_from)
4682 MolecularDynamics_swigregister = _IMP_atom.MolecularDynamics_swigregister
4683 MolecularDynamics_swigregister(MolecularDynamics)
4686 """Proxy of C++ IMP::atom::VelocityScalingOptimizerState class"""
4687 __swig_setmethods__ = {}
4689 __setattr__ =
lambda self, name, value: _swig_setattr(self, VelocityScalingOptimizerState, name, value)
4690 __swig_getmethods__ = {}
4692 __getattr__ =
lambda self, name: _swig_getattr(self, VelocityScalingOptimizerState, name)
4693 def __init__(self, *args):
4694 """__init__(IMP::atom::VelocityScalingOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature) -> VelocityScalingOptimizerState"""
4695 this = _IMP_atom.new_VelocityScalingOptimizerState(*args)
4696 try: self.this.append(this)
4697 except: self.this = this
4698 def set_particles(self, *args):
4699 """set_particles(VelocityScalingOptimizerState self, IMP::kernel::Particles const & pis)"""
4700 return _IMP_atom.VelocityScalingOptimizerState_set_particles(self, *args)
4702 def set_temperature(self, *args):
4703 """set_temperature(VelocityScalingOptimizerState self, IMP::Float temperature)"""
4704 return _IMP_atom.VelocityScalingOptimizerState_set_temperature(self, *args)
4706 def rescale_velocities(self):
4707 """rescale_velocities(VelocityScalingOptimizerState self)"""
4708 return _IMP_atom.VelocityScalingOptimizerState_rescale_velocities(self)
4710 def get_version_info(self):
4711 """get_version_info(VelocityScalingOptimizerState self) -> VersionInfo"""
4712 return _IMP_atom.VelocityScalingOptimizerState_get_version_info(self)
4715 """__str__(VelocityScalingOptimizerState self) -> std::string"""
4716 return _IMP_atom.VelocityScalingOptimizerState___str__(self)
4719 """__repr__(VelocityScalingOptimizerState self) -> std::string"""
4720 return _IMP_atom.VelocityScalingOptimizerState___repr__(self)
4723 return _object_cast_to_VelocityScalingOptimizerState(o)
4724 get_from = staticmethod(get_from)
4726 VelocityScalingOptimizerState_swigregister = _IMP_atom.VelocityScalingOptimizerState_swigregister
4727 VelocityScalingOptimizerState_swigregister(VelocityScalingOptimizerState)
4729 class Fragment(Hierarchy):
4730 """Proxy of C++ IMP::atom::Fragment class"""
4731 __swig_setmethods__ = {}
4732 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4733 __setattr__ =
lambda self, name, value: _swig_setattr(self, Fragment, name, value)
4734 __swig_getmethods__ = {}
4735 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4736 __getattr__ =
lambda self, name: _swig_getattr(self, Fragment, name)
4737 def set_residue_indexes(self, *args):
4738 """set_residue_indexes(Fragment self, IMP::Ints o)"""
4739 return _IMP_atom.Fragment_set_residue_indexes(self, *args)
4741 def get_residue_indexes(self):
4742 """get_residue_indexes(Fragment self) -> IMP::Ints"""
4743 return _IMP_atom.Fragment_get_residue_indexes(self)
4745 def get_contains_residue(self, *args):
4746 """get_contains_residue(Fragment self, int rindex) -> bool"""
4747 return _IMP_atom.Fragment_get_contains_residue(self, *args)
4749 def __init__(self, *args):
4751 __init__(IMP::atom::Fragment self) -> Fragment
4752 __init__(IMP::atom::Fragment self, Model m, ::IMP::kernel::ParticleIndex id) -> Fragment
4753 __init__(IMP::atom::Fragment self, _ParticleAdaptor d) -> Fragment
4755 this = _IMP_atom.new_Fragment(*args)
4756 try: self.this.append(this)
4757 except: self.this = this
4758 def get_is_setup(*args):
4760 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4761 get_is_setup(_ParticleAdaptor p) -> bool
4763 return _IMP_atom.Fragment_get_is_setup(*args)
4765 if _newclass:get_is_setup = staticmethod(get_is_setup)
4766 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
4767 def show(self, *args):
4769 show(Fragment self, _ostream out=std::cout)
4772 return _IMP_atom.Fragment_show(self, *args)
4774 def setup_particle(*args):
4776 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Fragment
4777 setup_particle(_ParticleAdaptor decorator) -> Fragment
4778 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Fragment other) -> Fragment
4779 setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
4780 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
4781 setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
4783 return _IMP_atom.Fragment_setup_particle(*args)
4785 if _newclass:setup_particle = staticmethod(setup_particle)
4786 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
4787 def add_attribute(self, *args):
4789 add_attribute(Fragment self, FloatKey k, IMP::Float v, bool opt)
4790 add_attribute(Fragment self, FloatKey a0, IMP::Float a1)
4791 add_attribute(Fragment self, IntKey a0, IMP::Int a1)
4792 add_attribute(Fragment self, StringKey a0, IMP::String a1)
4793 add_attribute(Fragment self, ParticleIndexKey a0, Particle a1)
4794 add_attribute(Fragment self, ObjectKey a0, Object a1)
4796 return _IMP_atom.Fragment_add_attribute(self, *args)
4798 def get_value(self, *args):
4800 get_value(Fragment self, FloatKey a0) -> IMP::Float
4801 get_value(Fragment self, IntKey a0) -> IMP::Int
4802 get_value(Fragment self, StringKey a0) -> IMP::String
4803 get_value(Fragment self, ParticleIndexKey a0) -> Particle
4804 get_value(Fragment self, ObjectKey a0) -> Object
4806 return _IMP_atom.Fragment_get_value(self, *args)
4808 def set_value(self, *args):
4810 set_value(Fragment self, FloatKey a0, IMP::Float a1)
4811 set_value(Fragment self, IntKey a0, IMP::Int a1)
4812 set_value(Fragment self, StringKey a0, IMP::String a1)
4813 set_value(Fragment self, ParticleIndexKey a0, Particle a1)
4814 set_value(Fragment self, ObjectKey a0, Object a1)
4816 return _IMP_atom.Fragment_set_value(self, *args)
4818 def remove_attribute(self, *args):
4820 remove_attribute(Fragment self, FloatKey a0)
4821 remove_attribute(Fragment self, IntKey a0)
4822 remove_attribute(Fragment self, StringKey a0)
4823 remove_attribute(Fragment self, ParticleIndexKey a0)
4824 remove_attribute(Fragment self, ObjectKey a0)
4826 return _IMP_atom.Fragment_remove_attribute(self, *args)
4828 def has_attribute(self, *args):
4830 has_attribute(Fragment self, FloatKey a0) -> bool
4831 has_attribute(Fragment self, IntKey a0) -> bool
4832 has_attribute(Fragment self, StringKey a0) -> bool
4833 has_attribute(Fragment self, ParticleIndexKey a0) -> bool
4834 has_attribute(Fragment self, ObjectKey a0) -> bool
4836 return _IMP_atom.Fragment_has_attribute(self, *args)
4838 def get_derivative(self, *args):
4839 """get_derivative(Fragment self, FloatKey a0) -> double"""
4840 return _IMP_atom.Fragment_get_derivative(self, *args)
4843 """get_name(Fragment self) -> std::string"""
4844 return _IMP_atom.Fragment_get_name(self)
4846 def clear_caches(self):
4847 """clear_caches(Fragment self)"""
4848 return _IMP_atom.Fragment_clear_caches(self)
4850 def set_name(self, *args):
4851 """set_name(Fragment self, std::string a0)"""
4852 return _IMP_atom.Fragment_set_name(self, *args)
4855 """set_check_level(Fragment self, IMP::base::CheckLevel a0)"""
4856 return _IMP_atom.Fragment_set_check_level(self, *args)
4858 def add_to_derivative(self, *args):
4859 """add_to_derivative(Fragment self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4860 return _IMP_atom.Fragment_add_to_derivative(self, *args)
4862 def set_is_optimized(self, *args):
4863 """set_is_optimized(Fragment self, FloatKey a0, bool a1)"""
4864 return _IMP_atom.Fragment_set_is_optimized(self, *args)
4866 def get_is_optimized(self, *args):
4867 """get_is_optimized(Fragment self, FloatKey a0) -> bool"""
4868 return _IMP_atom.Fragment_get_is_optimized(self, *args)
4871 """get_check_level(Fragment self) -> IMP::base::CheckLevel"""
4872 return _IMP_atom.Fragment_get_check_level(self)
4874 def __eq__(self, *args):
4876 __eq__(Fragment self, Fragment o) -> bool
4877 __eq__(Fragment self, Particle d) -> bool
4879 return _IMP_atom.Fragment___eq__(self, *args)
4881 def __ne__(self, *args):
4883 __ne__(Fragment self, Fragment o) -> bool
4884 __ne__(Fragment self, Particle d) -> bool
4886 return _IMP_atom.Fragment___ne__(self, *args)
4888 def __le__(self, *args):
4890 __le__(Fragment self, Fragment o) -> bool
4891 __le__(Fragment self, Particle d) -> bool
4893 return _IMP_atom.Fragment___le__(self, *args)
4895 def __lt__(self, *args):
4897 __lt__(Fragment self, Fragment o) -> bool
4898 __lt__(Fragment self, Particle d) -> bool
4900 return _IMP_atom.Fragment___lt__(self, *args)
4902 def __ge__(self, *args):
4904 __ge__(Fragment self, Fragment o) -> bool
4905 __ge__(Fragment self, Particle d) -> bool
4907 return _IMP_atom.Fragment___ge__(self, *args)
4909 def __gt__(self, *args):
4911 __gt__(Fragment self, Fragment o) -> bool
4912 __gt__(Fragment self, Particle d) -> bool
4914 return _IMP_atom.Fragment___gt__(self, *args)
4917 """__str__(Fragment self) -> std::string"""
4918 return _IMP_atom.Fragment___str__(self)
4921 """__repr__(Fragment self) -> std::string"""
4922 return _IMP_atom.Fragment___repr__(self)
4924 __swig_destroy__ = _IMP_atom.delete_Fragment
4925 __del__ =
lambda self :
None;
4926 Fragment_swigregister = _IMP_atom.Fragment_swigregister
4927 Fragment_swigregister(Fragment)
4929 def Fragment_get_is_setup(*args):
4931 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
4932 Fragment_get_is_setup(_ParticleAdaptor p) -> bool
4934 return _IMP_atom.Fragment_get_is_setup(*args)
4936 def Fragment_setup_particle(*args):
4938 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Fragment
4939 setup_particle(_ParticleAdaptor decorator) -> Fragment
4940 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Fragment other) -> Fragment
4941 setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
4942 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
4943 Fragment_setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
4945 return _IMP_atom.Fragment_setup_particle(*args)
4948 """Proxy of C++ IMP::atom::StereochemistryPairFilter class"""
4949 __swig_setmethods__ = {}
4951 __setattr__ =
lambda self, name, value: _swig_setattr(self, StereochemistryPairFilter, name, value)
4952 __swig_getmethods__ = {}
4954 __getattr__ =
lambda self, name: _swig_getattr(self, StereochemistryPairFilter, name)
4956 """__init__(IMP::atom::StereochemistryPairFilter self) -> StereochemistryPairFilter"""
4957 this = _IMP_atom.new_StereochemistryPairFilter()
4958 try: self.this.append(this)
4959 except: self.this = this
4960 def set_bonds(self, *args):
4961 """set_bonds(StereochemistryPairFilter self, IMP::kernel::Particles const & bonds)"""
4962 return _IMP_atom.StereochemistryPairFilter_set_bonds(self, *args)
4964 def set_angles(self, *args):
4965 """set_angles(StereochemistryPairFilter self, IMP::kernel::Particles const & angles)"""
4966 return _IMP_atom.StereochemistryPairFilter_set_angles(self, *args)
4968 def set_dihedrals(self, *args):
4969 """set_dihedrals(StereochemistryPairFilter self, IMP::kernel::Particles const & dihedrals)"""
4970 return _IMP_atom.StereochemistryPairFilter_set_dihedrals(self, *args)
4972 def do_get_inputs(self, *args):
4973 """do_get_inputs(StereochemistryPairFilter self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
4974 return _IMP_atom.StereochemistryPairFilter_do_get_inputs(self, *args)
4976 def get_value(self, *args):
4978 get_value(StereochemistryPairFilter self, IMP::kernel::ParticlePair const & a) -> int
4979 get_value(StereochemistryPairFilter self, IMP::kernel::ParticlePairsTemp const & o) -> IMP::Ints
4981 return _IMP_atom.StereochemistryPairFilter_get_value(self, *args)
4983 def get_value_index(self, *args):
4985 get_value_index(StereochemistryPairFilter self, Model m, IMP::kernel::ParticleIndexPair const & p) -> int
4986 get_value_index(StereochemistryPairFilter self, Model m, IMP::kernel::ParticleIndexPairs const & o) -> IMP::Ints
4988 return _IMP_atom.StereochemistryPairFilter_get_value_index(self, *args)
4990 def get_version_info(self):
4991 """get_version_info(StereochemistryPairFilter self) -> VersionInfo"""
4992 return _IMP_atom.StereochemistryPairFilter_get_version_info(self)
4995 """__str__(StereochemistryPairFilter self) -> std::string"""
4996 return _IMP_atom.StereochemistryPairFilter___str__(self)
4999 """__repr__(StereochemistryPairFilter self) -> std::string"""
5000 return _IMP_atom.StereochemistryPairFilter___repr__(self)
5003 return _object_cast_to_StereochemistryPairFilter(o)
5004 get_from = staticmethod(get_from)
5006 StereochemistryPairFilter_swigregister = _IMP_atom.StereochemistryPairFilter_swigregister
5007 StereochemistryPairFilter_swigregister(StereochemistryPairFilter)
5010 """Proxy of C++ IMP::atom::SoapPairFilter class"""
5011 __swig_setmethods__ = {}
5013 __setattr__ =
lambda self, name, value: _swig_setattr(self, SoapPairFilter, name, value)
5014 __swig_getmethods__ = {}
5016 __getattr__ =
lambda self, name: _swig_getattr(self, SoapPairFilter, name)
5017 def __init__(self, *args):
5018 """__init__(IMP::atom::SoapPairFilter self, std::string library) -> SoapPairFilter"""
5019 this = _IMP_atom.new_SoapPairFilter(*args)
5020 try: self.this.append(this)
5021 except: self.this = this
5022 def do_get_inputs(self, *args):
5023 """do_get_inputs(SoapPairFilter self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
5024 return _IMP_atom.SoapPairFilter_do_get_inputs(self, *args)
5026 def get_value(self, *args):
5028 get_value(SoapPairFilter self, IMP::kernel::ParticlePair const & a) -> int
5029 get_value(SoapPairFilter self, IMP::kernel::ParticlePairsTemp const & o) -> IMP::Ints
5031 return _IMP_atom.SoapPairFilter_get_value(self, *args)
5033 def get_value_index(self, *args):
5035 get_value_index(SoapPairFilter self, Model m, IMP::kernel::ParticleIndexPair const & p) -> int
5036 get_value_index(SoapPairFilter self, Model m, IMP::kernel::ParticleIndexPairs const & o) -> IMP::Ints
5038 return _IMP_atom.SoapPairFilter_get_value_index(self, *args)
5040 def get_version_info(self):
5041 """get_version_info(SoapPairFilter self) -> VersionInfo"""
5042 return _IMP_atom.SoapPairFilter_get_version_info(self)
5045 """__str__(SoapPairFilter self) -> std::string"""
5046 return _IMP_atom.SoapPairFilter___str__(self)
5049 """__repr__(SoapPairFilter self) -> std::string"""
5050 return _IMP_atom.SoapPairFilter___repr__(self)
5053 return _object_cast_to_SoapPairFilter(o)
5054 get_from = staticmethod(get_from)
5056 SoapPairFilter_swigregister = _IMP_atom.SoapPairFilter_swigregister
5057 SoapPairFilter_swigregister(SoapPairFilter)
5060 """Proxy of C++ IMP::atom::Mass class"""
5061 __swig_setmethods__ = {}
5062 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5063 __setattr__ =
lambda self, name, value: _swig_setattr(self, Mass, name, value)
5064 __swig_getmethods__ = {}
5065 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5066 __getattr__ =
lambda self, name: _swig_getattr(self, Mass, name)
5068 """get_mass(Mass self) -> IMP::Float"""
5069 return _IMP_atom.Mass_get_mass(self)
5071 def set_mass(self, *args):
5072 """set_mass(Mass self, IMP::Float d)"""
5073 return _IMP_atom.Mass_set_mass(self, *args)
5075 def __init__(self, *args):
5077 __init__(IMP::atom::Mass self) -> Mass
5078 __init__(IMP::atom::Mass self, Model m, ::IMP::kernel::ParticleIndex id) -> Mass
5079 __init__(IMP::atom::Mass self, _ParticleAdaptor d) -> Mass
5081 this = _IMP_atom.new_Mass(*args)
5082 try: self.this.append(this)
5083 except: self.this = this
5084 def get_is_setup(*args):
5086 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
5087 get_is_setup(_ParticleAdaptor p) -> bool
5089 return _IMP_atom.Mass_get_is_setup(*args)
5091 if _newclass:get_is_setup = staticmethod(get_is_setup)
5092 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
5093 def show(self, *args):
5095 show(Mass self, _ostream out=std::cout)
5098 return _IMP_atom.Mass_show(self, *args)
5100 def setup_particle(*args):
5102 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float mass) -> Mass
5103 setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
5105 return _IMP_atom.Mass_setup_particle(*args)
5107 if _newclass:setup_particle = staticmethod(setup_particle)
5108 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
5110 """get_mass_key() -> FloatKey"""
5111 return _IMP_atom.Mass_get_mass_key()
5113 if _newclass:get_mass_key = staticmethod(get_mass_key)
5114 __swig_getmethods__[
"get_mass_key"] =
lambda x: get_mass_key
5115 def add_attribute(self, *args):
5117 add_attribute(Mass self, FloatKey k, IMP::Float v, bool opt)
5118 add_attribute(Mass self, FloatKey a0, IMP::Float a1)
5119 add_attribute(Mass self, IntKey a0, IMP::Int a1)
5120 add_attribute(Mass self, StringKey a0, IMP::String a1)
5121 add_attribute(Mass self, ParticleIndexKey a0, Particle a1)
5122 add_attribute(Mass self, ObjectKey a0, Object a1)
5124 return _IMP_atom.Mass_add_attribute(self, *args)
5126 def get_value(self, *args):
5128 get_value(Mass self, FloatKey a0) -> IMP::Float
5129 get_value(Mass self, IntKey a0) -> IMP::Int
5130 get_value(Mass self, StringKey a0) -> IMP::String
5131 get_value(Mass self, ParticleIndexKey a0) -> Particle
5132 get_value(Mass self, ObjectKey a0) -> Object
5134 return _IMP_atom.Mass_get_value(self, *args)
5136 def set_value(self, *args):
5138 set_value(Mass self, FloatKey a0, IMP::Float a1)
5139 set_value(Mass self, IntKey a0, IMP::Int a1)
5140 set_value(Mass self, StringKey a0, IMP::String a1)
5141 set_value(Mass self, ParticleIndexKey a0, Particle a1)
5142 set_value(Mass self, ObjectKey a0, Object a1)
5144 return _IMP_atom.Mass_set_value(self, *args)
5146 def remove_attribute(self, *args):
5148 remove_attribute(Mass self, FloatKey a0)
5149 remove_attribute(Mass self, IntKey a0)
5150 remove_attribute(Mass self, StringKey a0)
5151 remove_attribute(Mass self, ParticleIndexKey a0)
5152 remove_attribute(Mass self, ObjectKey a0)
5154 return _IMP_atom.Mass_remove_attribute(self, *args)
5156 def has_attribute(self, *args):
5158 has_attribute(Mass self, FloatKey a0) -> bool
5159 has_attribute(Mass self, IntKey a0) -> bool
5160 has_attribute(Mass self, StringKey a0) -> bool
5161 has_attribute(Mass self, ParticleIndexKey a0) -> bool
5162 has_attribute(Mass self, ObjectKey a0) -> bool
5164 return _IMP_atom.Mass_has_attribute(self, *args)
5166 def get_derivative(self, *args):
5167 """get_derivative(Mass self, FloatKey a0) -> double"""
5168 return _IMP_atom.Mass_get_derivative(self, *args)
5171 """get_name(Mass self) -> std::string"""
5172 return _IMP_atom.Mass_get_name(self)
5174 def clear_caches(self):
5175 """clear_caches(Mass self)"""
5176 return _IMP_atom.Mass_clear_caches(self)
5178 def set_name(self, *args):
5179 """set_name(Mass self, std::string a0)"""
5180 return _IMP_atom.Mass_set_name(self, *args)
5183 """set_check_level(Mass self, IMP::base::CheckLevel a0)"""
5184 return _IMP_atom.Mass_set_check_level(self, *args)
5186 def add_to_derivative(self, *args):
5187 """add_to_derivative(Mass self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5188 return _IMP_atom.Mass_add_to_derivative(self, *args)
5190 def set_is_optimized(self, *args):
5191 """set_is_optimized(Mass self, FloatKey a0, bool a1)"""
5192 return _IMP_atom.Mass_set_is_optimized(self, *args)
5194 def get_is_optimized(self, *args):
5195 """get_is_optimized(Mass self, FloatKey a0) -> bool"""
5196 return _IMP_atom.Mass_get_is_optimized(self, *args)
5199 """get_check_level(Mass self) -> IMP::base::CheckLevel"""
5200 return _IMP_atom.Mass_get_check_level(self)
5202 def __eq__(self, *args):
5204 __eq__(Mass self, Mass o) -> bool
5205 __eq__(Mass self, Particle d) -> bool
5207 return _IMP_atom.Mass___eq__(self, *args)
5209 def __ne__(self, *args):
5211 __ne__(Mass self, Mass o) -> bool
5212 __ne__(Mass self, Particle d) -> bool
5214 return _IMP_atom.Mass___ne__(self, *args)
5216 def __le__(self, *args):
5218 __le__(Mass self, Mass o) -> bool
5219 __le__(Mass self, Particle d) -> bool
5221 return _IMP_atom.Mass___le__(self, *args)
5223 def __lt__(self, *args):
5225 __lt__(Mass self, Mass o) -> bool
5226 __lt__(Mass self, Particle d) -> bool
5228 return _IMP_atom.Mass___lt__(self, *args)
5230 def __ge__(self, *args):
5232 __ge__(Mass self, Mass o) -> bool
5233 __ge__(Mass self, Particle d) -> bool
5235 return _IMP_atom.Mass___ge__(self, *args)
5237 def __gt__(self, *args):
5239 __gt__(Mass self, Mass o) -> bool
5240 __gt__(Mass self, Particle d) -> bool
5242 return _IMP_atom.Mass___gt__(self, *args)
5245 """__str__(Mass self) -> std::string"""
5246 return _IMP_atom.Mass___str__(self)
5249 """__repr__(Mass self) -> std::string"""
5250 return _IMP_atom.Mass___repr__(self)
5252 __swig_destroy__ = _IMP_atom.delete_Mass
5253 __del__ =
lambda self :
None;
5254 Mass_swigregister = _IMP_atom.Mass_swigregister
5255 Mass_swigregister(Mass)
5257 def Mass_get_is_setup(*args):
5259 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
5260 Mass_get_is_setup(_ParticleAdaptor p) -> bool
5262 return _IMP_atom.Mass_get_is_setup(*args)
5264 def Mass_setup_particle(*args):
5266 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float mass) -> Mass
5267 Mass_setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
5269 return _IMP_atom.Mass_setup_particle(*args)
5271 def Mass_get_mass_key():
5272 """Mass_get_mass_key() -> FloatKey"""
5273 return _IMP_atom.Mass_get_mass_key()
5276 """Proxy of C++ IMP::atom::BondedPairFilter class"""
5277 __swig_setmethods__ = {}
5279 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondedPairFilter, name, value)
5280 __swig_getmethods__ = {}
5282 __getattr__ =
lambda self, name: _swig_getattr(self, BondedPairFilter, name)
5284 """__init__(IMP::atom::BondedPairFilter self) -> BondedPairFilter"""
5285 this = _IMP_atom.new_BondedPairFilter()
5286 try: self.this.append(this)
5287 except: self.this = this
5288 def do_get_inputs(self, *args):
5289 """do_get_inputs(BondedPairFilter self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
5290 return _IMP_atom.BondedPairFilter_do_get_inputs(self, *args)
5292 def get_value(self, *args):
5294 get_value(BondedPairFilter self, IMP::kernel::ParticlePair const & a) -> int
5295 get_value(BondedPairFilter self, IMP::kernel::ParticlePairsTemp const & o) -> IMP::Ints
5297 return _IMP_atom.BondedPairFilter_get_value(self, *args)
5299 def get_value_index(self, *args):
5301 get_value_index(BondedPairFilter self, Model m, IMP::kernel::ParticleIndexPair const & p) -> int
5302 get_value_index(BondedPairFilter self, Model m, IMP::kernel::ParticleIndexPairs const & o) -> IMP::Ints
5304 return _IMP_atom.BondedPairFilter_get_value_index(self, *args)
5306 def get_version_info(self):
5307 """get_version_info(BondedPairFilter self) -> VersionInfo"""
5308 return _IMP_atom.BondedPairFilter_get_version_info(self)
5311 """__str__(BondedPairFilter self) -> std::string"""
5312 return _IMP_atom.BondedPairFilter___str__(self)
5315 """__repr__(BondedPairFilter self) -> std::string"""
5316 return _IMP_atom.BondedPairFilter___repr__(self)
5319 return _object_cast_to_BondedPairFilter(o)
5320 get_from = staticmethod(get_from)
5322 BondedPairFilter_swigregister = _IMP_atom.BondedPairFilter_swigregister
5323 BondedPairFilter_swigregister(BondedPairFilter)
5326 """Proxy of C++ IMP::atom::Mol2Selector class"""
5327 __swig_setmethods__ = {}
5328 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5329 __setattr__ =
lambda self, name, value: _swig_setattr(self, Mol2Selector, name, value)
5330 __swig_getmethods__ = {}
5331 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5332 __getattr__ =
lambda self, name: _swig_getattr(self, Mol2Selector, name)
5333 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined - class is abstract")
5334 def get_is_selected(self, *args):
5335 """get_is_selected(Mol2Selector self, std::string const & atom_line) -> bool"""
5336 return _IMP_atom.Mol2Selector_get_is_selected(self, *args)
5338 __swig_destroy__ = _IMP_atom.delete_Mol2Selector
5339 __del__ =
lambda self :
None;
5341 """__str__(Mol2Selector self) -> std::string"""
5342 return _IMP_atom.Mol2Selector___str__(self)
5345 """__repr__(Mol2Selector self) -> std::string"""
5346 return _IMP_atom.Mol2Selector___repr__(self)
5349 return _object_cast_to_Mol2Selector(o)
5350 get_from = staticmethod(get_from)
5352 Mol2Selector_swigregister = _IMP_atom.Mol2Selector_swigregister
5353 Mol2Selector_swigregister(Mol2Selector)
5355 class AllMol2Selector(Mol2Selector):
5356 """Proxy of C++ IMP::atom::AllMol2Selector class"""
5357 __swig_setmethods__ = {}
5358 for _s
in [Mol2Selector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5359 __setattr__ =
lambda self, name, value: _swig_setattr(self, AllMol2Selector, name, value)
5360 __swig_getmethods__ = {}
5361 for _s
in [Mol2Selector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5362 __getattr__ =
lambda self, name: _swig_getattr(self, AllMol2Selector, name)
5363 def get_version_info(self):
5364 """get_version_info(AllMol2Selector self) -> VersionInfo"""
5365 return _IMP_atom.AllMol2Selector_get_version_info(self)
5368 """__str__(AllMol2Selector self) -> std::string"""
5369 return _IMP_atom.AllMol2Selector___str__(self)
5372 """__repr__(AllMol2Selector self) -> std::string"""
5373 return _IMP_atom.AllMol2Selector___repr__(self)
5376 return _object_cast_to_AllMol2Selector(o)
5377 get_from = staticmethod(get_from)
5380 """__init__(IMP::atom::AllMol2Selector self) -> AllMol2Selector"""
5381 this = _IMP_atom.new_AllMol2Selector()
5382 try: self.this.append(this)
5383 except: self.this = this
5384 AllMol2Selector_swigregister = _IMP_atom.AllMol2Selector_swigregister
5385 AllMol2Selector_swigregister(AllMol2Selector)
5387 class NonHydrogenMol2Selector(Mol2Selector):
5388 """Proxy of C++ IMP::atom::NonHydrogenMol2Selector class"""
5389 __swig_setmethods__ = {}
5390 for _s
in [Mol2Selector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5391 __setattr__ =
lambda self, name, value: _swig_setattr(self, NonHydrogenMol2Selector, name, value)
5392 __swig_getmethods__ = {}
5393 for _s
in [Mol2Selector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5394 __getattr__ =
lambda self, name: _swig_getattr(self, NonHydrogenMol2Selector, name)
5395 def get_version_info(self):
5396 """get_version_info(NonHydrogenMol2Selector self) -> VersionInfo"""
5397 return _IMP_atom.NonHydrogenMol2Selector_get_version_info(self)
5400 """__str__(NonHydrogenMol2Selector self) -> std::string"""
5401 return _IMP_atom.NonHydrogenMol2Selector___str__(self)
5404 """__repr__(NonHydrogenMol2Selector self) -> std::string"""
5405 return _IMP_atom.NonHydrogenMol2Selector___repr__(self)
5408 return _object_cast_to_NonHydrogenMol2Selector(o)
5409 get_from = staticmethod(get_from)
5412 """__init__(IMP::atom::NonHydrogenMol2Selector self) -> NonHydrogenMol2Selector"""
5413 this = _IMP_atom.new_NonHydrogenMol2Selector()
5414 try: self.this.append(this)
5415 except: self.this = this
5416 NonHydrogenMol2Selector_swigregister = _IMP_atom.NonHydrogenMol2Selector_swigregister
5417 NonHydrogenMol2Selector_swigregister(NonHydrogenMol2Selector)
5422 read_mol2(TextInput mol2_file, Model model, Mol2Selector mol2sel=None) -> Hierarchy
5423 read_mol2(TextInput mol2_file, Model model) -> Hierarchy
5425 return _IMP_atom.read_mol2(*args)
5428 """write_mol2(Hierarchy rhd, TextOutput file_name)"""
5429 return _IMP_atom.write_mol2(*args)
5431 """Proxy of C++ IMP::atom::SecondaryStructureResidue class"""
5432 __swig_setmethods__ = {}
5433 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5434 __setattr__ =
lambda self, name, value: _swig_setattr(self, SecondaryStructureResidue, name, value)
5435 __swig_getmethods__ = {}
5436 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5437 __getattr__ =
lambda self, name: _swig_getattr(self, SecondaryStructureResidue, name)
5438 def __init__(self, *args):
5440 __init__(IMP::atom::SecondaryStructureResidue self) -> SecondaryStructureResidue
5441 __init__(IMP::atom::SecondaryStructureResidue self, Model m, ::IMP::kernel::ParticleIndex id) -> SecondaryStructureResidue
5442 __init__(IMP::atom::SecondaryStructureResidue self, _ParticleAdaptor d) -> SecondaryStructureResidue
5444 this = _IMP_atom.new_SecondaryStructureResidue(*args)
5445 try: self.this.append(this)
5446 except: self.this = this
5447 def show(self, *args):
5449 show(SecondaryStructureResidue self, _ostream out=std::cout)
5450 show(SecondaryStructureResidue self)
5452 return _IMP_atom.SecondaryStructureResidue_show(self, *args)
5454 def setup_particle(*args):
5456 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand,
5457 IMP::Float prob_coil) -> SecondaryStructureResidue
5458 setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
5459 setup_particle(Particle res_p) -> SecondaryStructureResidue
5461 return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
5463 if _newclass:setup_particle = staticmethod(setup_particle)
5464 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
5465 def get_is_setup(*args):
5467 get_is_setup(_ParticleAdaptor p) -> bool
5468 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
5470 return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
5472 if _newclass:get_is_setup = staticmethod(get_is_setup)
5473 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
5474 def get_particle(self):
5475 """get_particle(SecondaryStructureResidue self) -> Particle"""
5476 return _IMP_atom.SecondaryStructureResidue_get_particle(self)
5478 def get_all_probabilities(self):
5479 """get_all_probabilities(SecondaryStructureResidue self) -> IMP::Floats"""
5480 return _IMP_atom.SecondaryStructureResidue_get_all_probabilities(self)
5482 def get_prob_helix(self):
5483 """get_prob_helix(SecondaryStructureResidue self) -> IMP::Float"""
5484 return _IMP_atom.SecondaryStructureResidue_get_prob_helix(self)
5486 def set_prob_helix(self, *args):
5487 """set_prob_helix(SecondaryStructureResidue self, IMP::Float t)"""
5488 return _IMP_atom.SecondaryStructureResidue_set_prob_helix(self, *args)
5490 def get_prob_strand(self):
5491 """get_prob_strand(SecondaryStructureResidue self) -> IMP::Float"""
5492 return _IMP_atom.SecondaryStructureResidue_get_prob_strand(self)
5494 def set_prob_strand(self, *args):
5495 """set_prob_strand(SecondaryStructureResidue self, IMP::Float t)"""
5496 return _IMP_atom.SecondaryStructureResidue_set_prob_strand(self, *args)
5498 def get_prob_coil(self):
5499 """get_prob_coil(SecondaryStructureResidue self) -> IMP::Float"""
5500 return _IMP_atom.SecondaryStructureResidue_get_prob_coil(self)
5502 def set_prob_coil(self, *args):
5503 """set_prob_coil(SecondaryStructureResidue self, IMP::Float t)"""
5504 return _IMP_atom.SecondaryStructureResidue_set_prob_coil(self, *args)
5506 def get_prob_helix_key():
5507 """get_prob_helix_key() -> FloatKey"""
5508 return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
5510 if _newclass:get_prob_helix_key = staticmethod(get_prob_helix_key)
5511 __swig_getmethods__[
"get_prob_helix_key"] =
lambda x: get_prob_helix_key
5512 def get_prob_strand_key():
5513 """get_prob_strand_key() -> FloatKey"""
5514 return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
5516 if _newclass:get_prob_strand_key = staticmethod(get_prob_strand_key)
5517 __swig_getmethods__[
"get_prob_strand_key"] =
lambda x: get_prob_strand_key
5518 def get_prob_coil_key():
5519 """get_prob_coil_key() -> FloatKey"""
5520 return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
5522 if _newclass:get_prob_coil_key = staticmethod(get_prob_coil_key)
5523 __swig_getmethods__[
"get_prob_coil_key"] =
lambda x: get_prob_coil_key
5524 def add_attribute(self, *args):
5526 add_attribute(SecondaryStructureResidue self, FloatKey k, IMP::Float v, bool opt)
5527 add_attribute(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
5528 add_attribute(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
5529 add_attribute(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
5530 add_attribute(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
5531 add_attribute(SecondaryStructureResidue self, ObjectKey a0, Object a1)
5533 return _IMP_atom.SecondaryStructureResidue_add_attribute(self, *args)
5535 def get_value(self, *args):
5537 get_value(SecondaryStructureResidue self, FloatKey a0) -> IMP::Float
5538 get_value(SecondaryStructureResidue self, IntKey a0) -> IMP::Int
5539 get_value(SecondaryStructureResidue self, StringKey a0) -> IMP::String
5540 get_value(SecondaryStructureResidue self, ParticleIndexKey a0) -> Particle
5541 get_value(SecondaryStructureResidue self, ObjectKey a0) -> Object
5543 return _IMP_atom.SecondaryStructureResidue_get_value(self, *args)
5545 def set_value(self, *args):
5547 set_value(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
5548 set_value(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
5549 set_value(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
5550 set_value(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
5551 set_value(SecondaryStructureResidue self, ObjectKey a0, Object a1)
5553 return _IMP_atom.SecondaryStructureResidue_set_value(self, *args)
5555 def remove_attribute(self, *args):
5557 remove_attribute(SecondaryStructureResidue self, FloatKey a0)
5558 remove_attribute(SecondaryStructureResidue self, IntKey a0)
5559 remove_attribute(SecondaryStructureResidue self, StringKey a0)
5560 remove_attribute(SecondaryStructureResidue self, ParticleIndexKey a0)
5561 remove_attribute(SecondaryStructureResidue self, ObjectKey a0)
5563 return _IMP_atom.SecondaryStructureResidue_remove_attribute(self, *args)
5565 def has_attribute(self, *args):
5567 has_attribute(SecondaryStructureResidue self, FloatKey a0) -> bool
5568 has_attribute(SecondaryStructureResidue self, IntKey a0) -> bool
5569 has_attribute(SecondaryStructureResidue self, StringKey a0) -> bool
5570 has_attribute(SecondaryStructureResidue self, ParticleIndexKey a0) -> bool
5571 has_attribute(SecondaryStructureResidue self, ObjectKey a0) -> bool
5573 return _IMP_atom.SecondaryStructureResidue_has_attribute(self, *args)
5575 def get_derivative(self, *args):
5576 """get_derivative(SecondaryStructureResidue self, FloatKey a0) -> double"""
5577 return _IMP_atom.SecondaryStructureResidue_get_derivative(self, *args)
5580 """get_name(SecondaryStructureResidue self) -> std::string"""
5581 return _IMP_atom.SecondaryStructureResidue_get_name(self)
5583 def clear_caches(self):
5584 """clear_caches(SecondaryStructureResidue self)"""
5585 return _IMP_atom.SecondaryStructureResidue_clear_caches(self)
5587 def set_name(self, *args):
5588 """set_name(SecondaryStructureResidue self, std::string a0)"""
5589 return _IMP_atom.SecondaryStructureResidue_set_name(self, *args)
5592 """set_check_level(SecondaryStructureResidue self, IMP::base::CheckLevel a0)"""
5593 return _IMP_atom.SecondaryStructureResidue_set_check_level(self, *args)
5595 def add_to_derivative(self, *args):
5596 """add_to_derivative(SecondaryStructureResidue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5597 return _IMP_atom.SecondaryStructureResidue_add_to_derivative(self, *args)
5599 def set_is_optimized(self, *args):
5600 """set_is_optimized(SecondaryStructureResidue self, FloatKey a0, bool a1)"""
5601 return _IMP_atom.SecondaryStructureResidue_set_is_optimized(self, *args)
5603 def get_is_optimized(self, *args):
5604 """get_is_optimized(SecondaryStructureResidue self, FloatKey a0) -> bool"""
5605 return _IMP_atom.SecondaryStructureResidue_get_is_optimized(self, *args)
5608 """get_check_level(SecondaryStructureResidue self) -> IMP::base::CheckLevel"""
5609 return _IMP_atom.SecondaryStructureResidue_get_check_level(self)
5611 def __eq__(self, *args):
5613 __eq__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5614 __eq__(SecondaryStructureResidue self, Particle d) -> bool
5616 return _IMP_atom.SecondaryStructureResidue___eq__(self, *args)
5618 def __ne__(self, *args):
5620 __ne__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5621 __ne__(SecondaryStructureResidue self, Particle d) -> bool
5623 return _IMP_atom.SecondaryStructureResidue___ne__(self, *args)
5625 def __le__(self, *args):
5627 __le__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5628 __le__(SecondaryStructureResidue self, Particle d) -> bool
5630 return _IMP_atom.SecondaryStructureResidue___le__(self, *args)
5632 def __lt__(self, *args):
5634 __lt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5635 __lt__(SecondaryStructureResidue self, Particle d) -> bool
5637 return _IMP_atom.SecondaryStructureResidue___lt__(self, *args)
5639 def __ge__(self, *args):
5641 __ge__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5642 __ge__(SecondaryStructureResidue self, Particle d) -> bool
5644 return _IMP_atom.SecondaryStructureResidue___ge__(self, *args)
5646 def __gt__(self, *args):
5648 __gt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5649 __gt__(SecondaryStructureResidue self, Particle d) -> bool
5651 return _IMP_atom.SecondaryStructureResidue___gt__(self, *args)
5654 """__str__(SecondaryStructureResidue self) -> std::string"""
5655 return _IMP_atom.SecondaryStructureResidue___str__(self)
5658 """__repr__(SecondaryStructureResidue self) -> std::string"""
5659 return _IMP_atom.SecondaryStructureResidue___repr__(self)
5661 __swig_destroy__ = _IMP_atom.delete_SecondaryStructureResidue
5662 __del__ =
lambda self :
None;
5663 SecondaryStructureResidue_swigregister = _IMP_atom.SecondaryStructureResidue_swigregister
5664 SecondaryStructureResidue_swigregister(SecondaryStructureResidue)
5666 def SecondaryStructureResidue_setup_particle(*args):
5668 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand,
5669 IMP::Float prob_coil) -> SecondaryStructureResidue
5670 setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
5671 SecondaryStructureResidue_setup_particle(Particle res_p) -> SecondaryStructureResidue
5673 return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
5675 def SecondaryStructureResidue_get_is_setup(*args):
5677 get_is_setup(_ParticleAdaptor p) -> bool
5678 SecondaryStructureResidue_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
5680 return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
5682 def SecondaryStructureResidue_get_prob_helix_key():
5683 """SecondaryStructureResidue_get_prob_helix_key() -> FloatKey"""
5684 return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
5686 def SecondaryStructureResidue_get_prob_strand_key():
5687 """SecondaryStructureResidue_get_prob_strand_key() -> FloatKey"""
5688 return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
5690 def SecondaryStructureResidue_get_prob_coil_key():
5691 """SecondaryStructureResidue_get_prob_coil_key() -> FloatKey"""
5692 return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
5697 setup_coarse_secondary_structure_residue(IMP::kernel::Particles const & ssr_ps, Model mdl, bool winner_takes_all_per_res=False) -> SecondaryStructureResidue
5698 setup_coarse_secondary_structure_residue(IMP::kernel::Particles const & ssr_ps, Model mdl) -> SecondaryStructureResidue
5700 return _IMP_atom.setup_coarse_secondary_structure_residue(*args)
5704 setup_coarse_secondary_structure_residues(IMP::kernel::Particles const & ssr_ps, Model mdl, int coarse_factor, int start_res_num,
5705 bool winner_takes_all_per_res=False) -> IMP::atom::SecondaryStructureResidues
5706 setup_coarse_secondary_structure_residues(IMP::kernel::Particles const & ssr_ps, Model mdl, int coarse_factor, int start_res_num) -> IMP::atom::SecondaryStructureResidues
5708 return _IMP_atom.setup_coarse_secondary_structure_residues(*args)
5711 """get_secondary_structure_match_score(SecondaryStructureResidue ssr1, SecondaryStructureResidue ssr2) -> IMP::Float"""
5712 return _IMP_atom.get_secondary_structure_match_score(*args)
5714 def read_psipred(*args):
5716 read_psipred(TextInput inf, Model mdl) -> IMP::atom::SecondaryStructureResidues
5717 read_psipred(TextInput inf, IMP::kernel::Particles ps) -> IMP::atom::SecondaryStructureResidues
5719 return _IMP_atom.read_psipred(*args)
5721 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> class"""
5722 __swig_setmethods__ = {}
5723 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5724 __setattr__ =
lambda self, name, value: _swig_setattr(self, _ADopeBase, name, value)
5725 __swig_getmethods__ = {}
5726 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5727 __getattr__ =
lambda self, name: _swig_getattr(self, _ADopeBase, name)
5728 __repr__ = _swig_repr
5729 def __init__(self, *args):
5731 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0, std::string name="FunctorDistancePairScore %1%") -> _ADopeBase
5732 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0) -> _ADopeBase
5734 this = _IMP_atom.new__ADopeBase(*args)
5735 try: self.this.append(this)
5736 except: self.this = this
5737 def do_get_inputs(self, *args):
5738 """do_get_inputs(_ADopeBase self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
5739 return _IMP_atom._ADopeBase_do_get_inputs(self, *args)
5741 def get_score_functor(self):
5742 """get_score_functor(_ADopeBase self) -> Dope"""
5743 return _IMP_atom._ADopeBase_get_score_functor(self)
5745 def get_version_info(self):
5746 """get_version_info(_ADopeBase self) -> VersionInfo"""
5747 return _IMP_atom._ADopeBase_get_version_info(self)
5749 _ADopeBase_swigregister = _IMP_atom._ADopeBase_swigregister
5750 _ADopeBase_swigregister(_ADopeBase)
5753 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::DopeType,false,true,false)>)> class"""
5754 __swig_setmethods__ = {}
5755 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5756 __setattr__ =
lambda self, name, value: _swig_setattr(self, _BDopeBase, name, value)
5757 __swig_getmethods__ = {}
5758 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5759 __getattr__ =
lambda self, name: _swig_getattr(self, _BDopeBase, name)
5760 __repr__ = _swig_repr
5761 def __init__(self, *args):
5763 __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,
5764 std::string name="FunctorDistancePairScore %1%") -> _BDopeBase
5765 __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
5767 this = _IMP_atom.new__BDopeBase(*args)
5768 try: self.this.append(this)
5769 except: self.this = this
5770 def do_get_inputs(self, *args):
5771 """do_get_inputs(_BDopeBase self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
5772 return _IMP_atom._BDopeBase_do_get_inputs(self, *args)
5774 def get_score_functor(self):
5775 """get_score_functor(_BDopeBase self) -> _DopeBase"""
5776 return _IMP_atom._BDopeBase_get_score_functor(self)
5778 def get_version_info(self):
5779 """get_version_info(_BDopeBase self) -> VersionInfo"""
5780 return _IMP_atom._BDopeBase_get_version_info(self)
5782 _BDopeBase_swigregister = _IMP_atom._BDopeBase_swigregister
5783 _BDopeBase_swigregister(_BDopeBase)
5786 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> class"""
5787 __swig_setmethods__ = {}
5788 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5789 __setattr__ =
lambda self, name, value: _swig_setattr(self, _OrientedSoapBase, name, value)
5790 __swig_getmethods__ = {}
5791 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5792 __getattr__ =
lambda self, name: _swig_getattr(self, _OrientedSoapBase, name)
5793 __repr__ = _swig_repr
5794 def __init__(self, *args):
5796 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::OrientedSoap >::DistanceScore const & t0,
5797 std::string name="FunctorDistancePairScore %1%") -> _OrientedSoapBase
5798 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::OrientedSoap >::DistanceScore const & t0) -> _OrientedSoapBase
5800 this = _IMP_atom.new__OrientedSoapBase(*args)
5801 try: self.this.append(this)
5802 except: self.this = this
5803 def do_get_inputs(self, *args):
5804 """do_get_inputs(_OrientedSoapBase self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
5805 return _IMP_atom._OrientedSoapBase_do_get_inputs(self, *args)
5807 def get_score_functor(self):
5808 """get_score_functor(_OrientedSoapBase self) -> IMP::score_functor::OrientedSoap &"""
5809 return _IMP_atom._OrientedSoapBase_get_score_functor(self)
5811 def get_version_info(self):
5812 """get_version_info(_OrientedSoapBase self) -> VersionInfo"""
5813 return _IMP_atom._OrientedSoapBase_get_version_info(self)
5815 _OrientedSoapBase_swigregister = _IMP_atom._OrientedSoapBase_swigregister
5816 _OrientedSoapBase_swigregister(_OrientedSoapBase)
5819 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::ProteinLigandType,true,false)>)> class"""
5820 __swig_setmethods__ = {}
5821 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5822 __setattr__ =
lambda self, name, value: _swig_setattr(self, _SPSFTB, name, value)
5823 __swig_getmethods__ = {}
5824 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5825 __getattr__ =
lambda self, name: _swig_getattr(self, _SPSFTB, name)
5826 __repr__ = _swig_repr
5827 def __init__(self, *args):
5829 __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,
5830 std::string name="FunctorDistancePairScore %1%") -> _SPSFTB
5831 __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
5833 this = _IMP_atom.new__SPSFTB(*args)
5834 try: self.this.append(this)
5835 except: self.this = this
5836 def do_get_inputs(self, *args):
5837 """do_get_inputs(_SPSFTB self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
5838 return _IMP_atom._SPSFTB_do_get_inputs(self, *args)
5840 def get_score_functor(self):
5841 """get_score_functor(_SPSFTB self) -> IMP::score_functor::Statistical< IMP::atom::ProteinLigandType,true,false,false > &"""
5842 return _IMP_atom._SPSFTB_get_score_functor(self)
5844 def get_version_info(self):
5845 """get_version_info(_SPSFTB self) -> VersionInfo"""
5846 return _IMP_atom._SPSFTB_get_version_info(self)
5848 _SPSFTB_swigregister = _IMP_atom._SPSFTB_swigregister
5849 _SPSFTB_swigregister(_SPSFTB)
5851 class _SPSTF(_SPSFTB):
5852 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> class"""
5853 __swig_setmethods__ = {}
5854 for _s
in [_SPSFTB]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5855 __setattr__ =
lambda self, name, value: _swig_setattr(self, _SPSTF, name, value)
5856 __swig_getmethods__ = {}
5857 for _s
in [_SPSFTB]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5858 __getattr__ =
lambda self, name: _swig_getattr(self, _SPSTF, name)
5859 __repr__ = _swig_repr
5860 def __init__(self, *args):
5862 __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file) -> _SPSTF
5863 __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSTF
5865 this = _IMP_atom.new__SPSTF(*args)
5866 try: self.this.append(this)
5867 except: self.this = this
5868 __swig_destroy__ = _IMP_atom.delete__SPSTF
5869 __del__ =
lambda self :
None;
5870 _SPSTF_swigregister = _IMP_atom._SPSTF_swigregister
5871 _SPSTF_swigregister(_SPSTF)
5873 class _SPSFT(_BDopeBase):
5874 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> class"""
5875 __swig_setmethods__ = {}
5876 for _s
in [_BDopeBase]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5877 __setattr__ =
lambda self, name, value: _swig_setattr(self, _SPSFT, name, value)
5878 __swig_getmethods__ = {}
5879 for _s
in [_BDopeBase]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5880 __getattr__ =
lambda self, name: _swig_getattr(self, _SPSFT, name)
5881 __repr__ = _swig_repr
5882 def __init__(self, *args):
5884 __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file) -> _SPSFT
5885 __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSFT
5887 this = _IMP_atom.new__SPSFT(*args)
5888 try: self.this.append(this)
5889 except: self.this = this
5890 __swig_destroy__ = _IMP_atom.delete__SPSFT
5891 __del__ =
lambda self :
None;
5892 _SPSFT_swigregister = _IMP_atom._SPSFT_swigregister
5893 _SPSFT_swigregister(_SPSFT)
5895 class ProteinLigandAtomPairScore(_SPSTF):
5896 """Proxy of C++ IMP::atom::ProteinLigandAtomPairScore class"""
5897 __swig_setmethods__ = {}
5898 for _s
in [_SPSTF]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5899 __setattr__ =
lambda self, name, value: _swig_setattr(self, ProteinLigandAtomPairScore, name, value)
5900 __swig_getmethods__ = {}
5901 for _s
in [_SPSTF]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5902 __getattr__ =
lambda self, name: _swig_getattr(self, ProteinLigandAtomPairScore, name)
5903 def __init__(self, *args):
5905 __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold=std::numeric_limits< double >::max()) -> ProteinLigandAtomPairScore
5906 __init__(IMP::atom::ProteinLigandAtomPairScore self) -> ProteinLigandAtomPairScore
5907 __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold, TextInput data_file) -> ProteinLigandAtomPairScore
5909 this = _IMP_atom.new_ProteinLigandAtomPairScore(*args)
5910 try: self.this.append(this)
5911 except: self.this = this
5912 def get_maximum_distance(self):
5913 """get_maximum_distance(ProteinLigandAtomPairScore self) -> double"""
5914 return _IMP_atom.ProteinLigandAtomPairScore_get_maximum_distance(self)
5917 """__str__(ProteinLigandAtomPairScore self) -> std::string"""
5918 return _IMP_atom.ProteinLigandAtomPairScore___str__(self)
5921 """__repr__(ProteinLigandAtomPairScore self) -> std::string"""
5922 return _IMP_atom.ProteinLigandAtomPairScore___repr__(self)
5925 return _object_cast_to_ProteinLigandAtomPairScore(o)
5926 get_from = staticmethod(get_from)
5928 __swig_destroy__ = _IMP_atom.delete_ProteinLigandAtomPairScore
5929 __del__ =
lambda self :
None;
5930 ProteinLigandAtomPairScore_swigregister = _IMP_atom.ProteinLigandAtomPairScore_swigregister
5931 ProteinLigandAtomPairScore_swigregister(ProteinLigandAtomPairScore)
5934 """Proxy of C++ IMP::atom::ProteinLigandRestraint class"""
5935 __swig_setmethods__ = {}
5937 __setattr__ =
lambda self, name, value: _swig_setattr(self, ProteinLigandRestraint, name, value)
5938 __swig_getmethods__ = {}
5940 __getattr__ =
lambda self, name: _swig_getattr(self, ProteinLigandRestraint, name)
5941 def __init__(self, *args):
5943 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold=std::numeric_limits< double >::max()) -> ProteinLigandRestraint
5944 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand) -> ProteinLigandRestraint
5945 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold, TextInput data_file) -> ProteinLigandRestraint
5947 this = _IMP_atom.new_ProteinLigandRestraint(*args)
5948 try: self.this.append(this)
5949 except: self.this = this
5951 """__str__(ProteinLigandRestraint self) -> std::string"""
5952 return _IMP_atom.ProteinLigandRestraint___str__(self)
5955 """__repr__(ProteinLigandRestraint self) -> std::string"""
5956 return _IMP_atom.ProteinLigandRestraint___repr__(self)
5959 return _object_cast_to_ProteinLigandRestraint(o)
5960 get_from = staticmethod(get_from)
5962 __swig_destroy__ = _IMP_atom.delete_ProteinLigandRestraint
5963 __del__ =
lambda self :
None;
5964 ProteinLigandRestraint_swigregister = _IMP_atom.ProteinLigandRestraint_swigregister
5965 ProteinLigandRestraint_swigregister(ProteinLigandRestraint)
5969 """add_protein_ligand_score_data(Hierarchy h)"""
5970 return _IMP_atom.add_protein_ligand_score_data(*args)
5971 class AtomType(IMP.base._Value):
5972 """Proxy of C++ IMP::Key<(8974343,false)> class"""
5973 __swig_setmethods__ = {}
5974 for _s
in [IMP.base._Value]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5975 __setattr__ =
lambda self, name, value: _swig_setattr(self, AtomType, name, value)
5976 __swig_getmethods__ = {}
5977 for _s
in [IMP.base._Value]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5978 __getattr__ =
lambda self, name: _swig_getattr(self, AtomType, name)
5979 def __init__(self, *args):
5981 __init__(IMP::Key<(8974343,false)> self) -> AtomType
5982 __init__(IMP::Key<(8974343,false)> self, std::string c) -> AtomType
5983 __init__(IMP::Key<(8974343,false)> self, unsigned int i) -> AtomType
5985 this = _IMP_atom.new_AtomType(*args)
5986 try: self.this.append(this)
5987 except: self.this = this
5989 """add_key(std::string sc) -> unsigned int"""
5990 return _IMP_atom.AtomType_add_key(*args)
5992 if _newclass:add_key = staticmethod(add_key)
5993 __swig_getmethods__[
"add_key"] =
lambda x: add_key
5994 def get_key_exists(*args):
5995 """get_key_exists(std::string sc) -> bool"""
5996 return _IMP_atom.AtomType_get_key_exists(*args)
5998 if _newclass:get_key_exists = staticmethod(get_key_exists)
5999 __swig_getmethods__[
"get_key_exists"] =
lambda x: get_key_exists
6000 def get_string(self):
6001 """get_string(AtomType self) -> std::string const"""
6002 return _IMP_atom.AtomType_get_string(self)
6004 def __eq__(self, *args):
6005 """__eq__(AtomType self, AtomType o) -> bool"""
6006 return _IMP_atom.AtomType___eq__(self, *args)
6008 def __ne__(self, *args):
6009 """__ne__(AtomType self, AtomType o) -> bool"""
6010 return _IMP_atom.AtomType___ne__(self, *args)
6012 def __lt__(self, *args):
6013 """__lt__(AtomType self, AtomType o) -> bool"""
6014 return _IMP_atom.AtomType___lt__(self, *args)
6016 def __gt__(self, *args):
6017 """__gt__(AtomType self, AtomType o) -> bool"""
6018 return _IMP_atom.AtomType___gt__(self, *args)
6020 def __ge__(self, *args):
6021 """__ge__(AtomType self, AtomType o) -> bool"""
6022 return _IMP_atom.AtomType___ge__(self, *args)
6024 def __le__(self, *args):
6025 """__le__(AtomType self, AtomType o) -> bool"""
6026 return _IMP_atom.AtomType___le__(self, *args)
6029 """__hash__(AtomType self) -> std::size_t"""
6030 return _IMP_atom.AtomType___hash__(self)
6032 def show(self, *args):
6034 show(AtomType self, _ostream out=std::cout)
6037 return _IMP_atom.AtomType_show(self, *args)
6039 def add_alias(*args):
6040 """add_alias(AtomType old_key, std::string new_name) -> AtomType"""
6041 return _IMP_atom.AtomType_add_alias(*args)
6043 if _newclass:add_alias = staticmethod(add_alias)
6044 __swig_getmethods__[
"add_alias"] =
lambda x: add_alias
6046 """get_index(AtomType self) -> unsigned int"""
6047 return _IMP_atom.AtomType_get_index(self)
6049 def show_all(*args):
6050 """show_all(_ostream out)"""
6051 return _IMP_atom.AtomType_show_all(*args)
6053 if _newclass:show_all = staticmethod(show_all)
6054 __swig_getmethods__[
"show_all"] =
lambda x: show_all
6055 def get_all_strings():
6056 """get_all_strings() -> IMP::base::Vector< std::string >"""
6057 return _IMP_atom.AtomType_get_all_strings()
6059 if _newclass:get_all_strings = staticmethod(get_all_strings)
6060 __swig_getmethods__[
"get_all_strings"] =
lambda x: get_all_strings
6061 def get_number_unique():
6062 """get_number_unique() -> unsigned int"""
6063 return _IMP_atom.AtomType_get_number_unique()
6065 if _newclass:get_number_unique = staticmethod(get_number_unique)
6066 __swig_getmethods__[
"get_number_unique"] =
lambda x: get_number_unique
6068 """__str__(AtomType self) -> std::string"""
6069 return _IMP_atom.AtomType___str__(self)
6072 """__repr__(AtomType self) -> std::string"""
6073 return _IMP_atom.AtomType___repr__(self)
6075 __swig_destroy__ = _IMP_atom.delete_AtomType
6076 __del__ =
lambda self :
None;
6077 AtomType_swigregister = _IMP_atom.AtomType_swigregister
6078 AtomType_swigregister(AtomType)
6080 def AtomType_add_key(*args):
6081 """AtomType_add_key(std::string sc) -> unsigned int"""
6082 return _IMP_atom.AtomType_add_key(*args)
6084 def AtomType_get_key_exists(*args):
6085 """AtomType_get_key_exists(std::string sc) -> bool"""
6086 return _IMP_atom.AtomType_get_key_exists(*args)
6088 def AtomType_add_alias(*args):
6089 """AtomType_add_alias(AtomType old_key, std::string new_name) -> AtomType"""
6090 return _IMP_atom.AtomType_add_alias(*args)
6092 def AtomType_show_all(*args):
6093 """AtomType_show_all(_ostream out)"""
6094 return _IMP_atom.AtomType_show_all(*args)
6096 def AtomType_get_all_strings():
6097 """AtomType_get_all_strings() -> IMP::base::Vector< std::string >"""
6098 return _IMP_atom.AtomType_get_all_strings()
6100 def AtomType_get_number_unique():
6101 """AtomType_get_number_unique() -> unsigned int"""
6102 return _IMP_atom.AtomType_get_number_unique()
6104 class ResidueType(IMP.base._Value):
6105 """Proxy of C++ IMP::Key<(90784334,true)> class"""
6106 __swig_setmethods__ = {}
6107 for _s
in [IMP.base._Value]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
6108 __setattr__ =
lambda self, name, value: _swig_setattr(self, ResidueType, name, value)
6109 __swig_getmethods__ = {}
6110 for _s
in [IMP.base._Value]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
6111 __getattr__ =
lambda self, name: _swig_getattr(self, ResidueType, name)
6112 def __init__(self, *args):
6114 __init__(IMP::Key<(90784334,true)> self) -> ResidueType
6115 __init__(IMP::Key<(90784334,true)> self, std::string c) -> ResidueType
6116 __init__(IMP::Key<(90784334,true)> self, unsigned int i) -> ResidueType
6118 this = _IMP_atom.new_ResidueType(*args)
6119 try: self.this.append(this)
6120 except: self.this = this
6122 """add_key(std::string sc) -> unsigned int"""
6123 return _IMP_atom.ResidueType_add_key(*args)
6125 if _newclass:add_key = staticmethod(add_key)
6126 __swig_getmethods__[
"add_key"] =
lambda x: add_key
6127 def get_key_exists(*args):
6128 """get_key_exists(std::string sc) -> bool"""
6129 return _IMP_atom.ResidueType_get_key_exists(*args)
6131 if _newclass:get_key_exists = staticmethod(get_key_exists)
6132 __swig_getmethods__[
"get_key_exists"] =
lambda x: get_key_exists
6133 def get_string(self):
6134 """get_string(ResidueType self) -> std::string const"""
6135 return _IMP_atom.ResidueType_get_string(self)
6137 def __eq__(self, *args):
6138 """__eq__(ResidueType self, ResidueType o) -> bool"""
6139 return _IMP_atom.ResidueType___eq__(self, *args)
6141 def __ne__(self, *args):
6142 """__ne__(ResidueType self, ResidueType o) -> bool"""
6143 return _IMP_atom.ResidueType___ne__(self, *args)
6145 def __lt__(self, *args):
6146 """__lt__(ResidueType self, ResidueType o) -> bool"""
6147 return _IMP_atom.ResidueType___lt__(self, *args)
6149 def __gt__(self, *args):
6150 """__gt__(ResidueType self, ResidueType o) -> bool"""
6151 return _IMP_atom.ResidueType___gt__(self, *args)
6153 def __ge__(self, *args):
6154 """__ge__(ResidueType self, ResidueType o) -> bool"""
6155 return _IMP_atom.ResidueType___ge__(self, *args)
6157 def __le__(self, *args):
6158 """__le__(ResidueType self, ResidueType o) -> bool"""
6159 return _IMP_atom.ResidueType___le__(self, *args)
6162 """__hash__(ResidueType self) -> std::size_t"""
6163 return _IMP_atom.ResidueType___hash__(self)
6165 def show(self, *args):
6167 show(ResidueType self, _ostream out=std::cout)
6168 show(ResidueType self)
6170 return _IMP_atom.ResidueType_show(self, *args)
6172 def add_alias(*args):
6173 """add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
6174 return _IMP_atom.ResidueType_add_alias(*args)
6176 if _newclass:add_alias = staticmethod(add_alias)
6177 __swig_getmethods__[
"add_alias"] =
lambda x: add_alias
6179 """get_index(ResidueType self) -> unsigned int"""
6180 return _IMP_atom.ResidueType_get_index(self)
6182 def show_all(*args):
6183 """show_all(_ostream out)"""
6184 return _IMP_atom.ResidueType_show_all(*args)
6186 if _newclass:show_all = staticmethod(show_all)
6187 __swig_getmethods__[
"show_all"] =
lambda x: show_all
6188 def get_all_strings():
6189 """get_all_strings() -> IMP::base::Vector< std::string >"""
6190 return _IMP_atom.ResidueType_get_all_strings()
6192 if _newclass:get_all_strings = staticmethod(get_all_strings)
6193 __swig_getmethods__[
"get_all_strings"] =
lambda x: get_all_strings
6194 def get_number_unique():
6195 """get_number_unique() -> unsigned int"""
6196 return _IMP_atom.ResidueType_get_number_unique()
6198 if _newclass:get_number_unique = staticmethod(get_number_unique)
6199 __swig_getmethods__[
"get_number_unique"] =
lambda x: get_number_unique
6201 """__str__(ResidueType self) -> std::string"""
6202 return _IMP_atom.ResidueType___str__(self)
6205 """__repr__(ResidueType self) -> std::string"""
6206 return _IMP_atom.ResidueType___repr__(self)
6208 __swig_destroy__ = _IMP_atom.delete_ResidueType
6209 __del__ =
lambda self :
None;
6210 ResidueType_swigregister = _IMP_atom.ResidueType_swigregister
6211 ResidueType_swigregister(ResidueType)
6213 def ResidueType_add_key(*args):
6214 """ResidueType_add_key(std::string sc) -> unsigned int"""
6215 return _IMP_atom.ResidueType_add_key(*args)
6217 def ResidueType_get_key_exists(*args):
6218 """ResidueType_get_key_exists(std::string sc) -> bool"""
6219 return _IMP_atom.ResidueType_get_key_exists(*args)
6221 def ResidueType_add_alias(*args):
6222 """ResidueType_add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
6223 return _IMP_atom.ResidueType_add_alias(*args)
6225 def ResidueType_show_all(*args):
6226 """ResidueType_show_all(_ostream out)"""
6227 return _IMP_atom.ResidueType_show_all(*args)
6229 def ResidueType_get_all_strings():
6230 """ResidueType_get_all_strings() -> IMP::base::Vector< std::string >"""
6231 return _IMP_atom.ResidueType_get_all_strings()
6233 def ResidueType_get_number_unique():
6234 """ResidueType_get_number_unique() -> unsigned int"""
6235 return _IMP_atom.ResidueType_get_number_unique()
6237 UNKNOWN_ELEMENT = _IMP_atom.UNKNOWN_ELEMENT
6346 NUMBER_OF_ELEMENTS = _IMP_atom.NUMBER_OF_ELEMENTS
6348 def hash_value(*args):
6349 """hash_value(IMP::atom::Element e) -> size_t"""
6350 return _IMP_atom.hash_value(*args)
6351 class ElementTable(_object):
6352 """Proxy of C++ IMP::atom::ElementTable class"""
6353 __swig_setmethods__ = {}
6354 __setattr__ =
lambda self, name, value: _swig_setattr(self, ElementTable, name, value)
6355 __swig_getmethods__ = {}
6356 __getattr__ =
lambda self, name: _swig_getattr(self, ElementTable, name)
6357 __repr__ = _swig_repr
6359 """__init__(IMP::atom::ElementTable self) -> ElementTable"""
6360 this = _IMP_atom.new_ElementTable()
6361 try: self.this.append(this)
6362 except: self.this = this
6363 def get_element(self, *args):
6364 """get_element(ElementTable self, std::string const & s) -> IMP::atom::Element"""
6365 return _IMP_atom.ElementTable_get_element(self, *args)
6367 def get_name(self, *args):
6368 """get_name(ElementTable self, IMP::atom::Element e) -> std::string"""
6369 return _IMP_atom.ElementTable_get_name(self, *args)
6372 """get_mass(ElementTable self, IMP::atom::Element e) -> IMP::Float"""
6373 return _IMP_atom.ElementTable_get_mass(self, *args)
6375 __swig_destroy__ = _IMP_atom.delete_ElementTable
6376 __del__ =
lambda self :
None;
6377 ElementTable_swigregister = _IMP_atom.ElementTable_swigregister
6378 ElementTable_swigregister(ElementTable)
6381 def get_element_table():
6382 """get_element_table() -> ElementTable"""
6383 return _IMP_atom.get_element_table()
6384 class Atom(Hierarchy):
6385 """Proxy of C++ IMP::atom::Atom class"""
6386 __swig_setmethods__ = {}
6387 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
6388 __setattr__ =
lambda self, name, value: _swig_setattr(self, Atom, name, value)
6389 __swig_getmethods__ = {}
6390 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
6391 __getattr__ =
lambda self, name: _swig_getattr(self, Atom, name)
6392 def __init__(self, *args):
6394 __init__(IMP::atom::Atom self) -> Atom
6395 __init__(IMP::atom::Atom self, Model m, ::IMP::kernel::ParticleIndex id) -> Atom
6396 __init__(IMP::atom::Atom self, _ParticleAdaptor d) -> Atom
6398 this = _IMP_atom.new_Atom(*args)
6399 try: self.this.append(this)
6400 except: self.this = this
6401 def show(self, *args):
6403 show(Atom self, _ostream out=std::cout)
6406 return _IMP_atom.Atom_show(self, *args)
6408 def setup_particle(*args):
6410 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Atom other) -> Atom
6411 setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
6412 setup_particle(Model m, IMP::kernel::ParticleIndex pi, AtomType atom_type) -> Atom
6413 setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
6415 return _IMP_atom.Atom_setup_particle(*args)
6417 if _newclass:setup_particle = staticmethod(setup_particle)
6418 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
6419 def get_is_setup(*args):
6421 get_is_setup(_ParticleAdaptor p) -> bool
6422 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
6424 return _IMP_atom.Atom_get_is_setup(*args)
6426 if _newclass:get_is_setup = staticmethod(get_is_setup)
6427 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
6428 def get_atom_type(self):
6429 """get_atom_type(Atom self) -> AtomType"""
6430 return _IMP_atom.Atom_get_atom_type(self)
6432 def set_atom_type(self, *args):
6433 """set_atom_type(Atom self, AtomType t)"""
6434 return _IMP_atom.Atom_set_atom_type(self, *args)
6436 def get_element(self):
6437 """get_element(Atom self) -> IMP::atom::Element"""
6438 return _IMP_atom.Atom_get_element(self)
6440 def set_element(self, *args):
6441 """set_element(Atom self, IMP::atom::Element e)"""
6442 return _IMP_atom.Atom_set_element(self, *args)
6444 def get_occupancy(self):
6445 """get_occupancy(Atom self) -> double"""
6446 return _IMP_atom.Atom_get_occupancy(self)
6448 def set_occupancy(self, *args):
6449 """set_occupancy(Atom self, double occupancy)"""
6450 return _IMP_atom.Atom_set_occupancy(self, *args)
6452 def get_temperature_factor(self):
6453 """get_temperature_factor(Atom self) -> double"""
6454 return _IMP_atom.Atom_get_temperature_factor(self)
6456 def set_temperature_factor(self, *args):
6457 """set_temperature_factor(Atom self, double tempFactor)"""
6458 return _IMP_atom.Atom_set_temperature_factor(self, *args)
6460 def get_input_index(self):
6461 """get_input_index(Atom self) -> IMP::Int"""
6462 return _IMP_atom.Atom_get_input_index(self)
6464 def set_input_index(self, *args):
6465 """set_input_index(Atom self, IMP::Int t)"""
6466 return _IMP_atom.Atom_set_input_index(self, *args)
6468 def get_atom_type_key():
6469 """get_atom_type_key() -> IntKey"""
6470 return _IMP_atom.Atom_get_atom_type_key()
6472 if _newclass:get_atom_type_key = staticmethod(get_atom_type_key)
6473 __swig_getmethods__[
"get_atom_type_key"] =
lambda x: get_atom_type_key
6474 def get_element_key():
6475 """get_element_key() -> IntKey"""
6476 return _IMP_atom.Atom_get_element_key()
6478 if _newclass:get_element_key = staticmethod(get_element_key)
6479 __swig_getmethods__[
"get_element_key"] =
lambda x: get_element_key
6480 def get_input_index_key():
6481 """get_input_index_key() -> IntKey"""
6482 return _IMP_atom.Atom_get_input_index_key()
6484 if _newclass:get_input_index_key = staticmethod(get_input_index_key)
6485 __swig_getmethods__[
"get_input_index_key"] =
lambda x: get_input_index_key
6486 def get_occupancy_key():
6487 """get_occupancy_key() -> FloatKey"""
6488 return _IMP_atom.Atom_get_occupancy_key()
6490 if _newclass:get_occupancy_key = staticmethod(get_occupancy_key)
6491 __swig_getmethods__[
"get_occupancy_key"] =
lambda x: get_occupancy_key
6492 def get_temperature_factor_key():
6493 """get_temperature_factor_key() -> FloatKey"""
6494 return _IMP_atom.Atom_get_temperature_factor_key()
6496 if _newclass:get_temperature_factor_key = staticmethod(get_temperature_factor_key)
6497 __swig_getmethods__[
"get_temperature_factor_key"] =
lambda x: get_temperature_factor_key
6498 def add_attribute(self, *args):
6500 add_attribute(Atom self, FloatKey k, IMP::Float v, bool opt)
6501 add_attribute(Atom self, FloatKey a0, IMP::Float a1)
6502 add_attribute(Atom self, IntKey a0, IMP::Int a1)
6503 add_attribute(Atom self, StringKey a0, IMP::String a1)
6504 add_attribute(Atom self, ParticleIndexKey a0, Particle a1)
6505 add_attribute(Atom self, ObjectKey a0, Object a1)
6507 return _IMP_atom.Atom_add_attribute(self, *args)
6509 def get_value(self, *args):
6511 get_value(Atom self, FloatKey a0) -> IMP::Float
6512 get_value(Atom self, IntKey a0) -> IMP::Int
6513 get_value(Atom self, StringKey a0) -> IMP::String
6514 get_value(Atom self, ParticleIndexKey a0) -> Particle
6515 get_value(Atom self, ObjectKey a0) -> Object
6517 return _IMP_atom.Atom_get_value(self, *args)
6519 def set_value(self, *args):
6521 set_value(Atom self, FloatKey a0, IMP::Float a1)
6522 set_value(Atom self, IntKey a0, IMP::Int a1)
6523 set_value(Atom self, StringKey a0, IMP::String a1)
6524 set_value(Atom self, ParticleIndexKey a0, Particle a1)
6525 set_value(Atom self, ObjectKey a0, Object a1)
6527 return _IMP_atom.Atom_set_value(self, *args)
6529 def remove_attribute(self, *args):
6531 remove_attribute(Atom self, FloatKey a0)
6532 remove_attribute(Atom self, IntKey a0)
6533 remove_attribute(Atom self, StringKey a0)
6534 remove_attribute(Atom self, ParticleIndexKey a0)
6535 remove_attribute(Atom self, ObjectKey a0)
6537 return _IMP_atom.Atom_remove_attribute(self, *args)
6539 def has_attribute(self, *args):
6541 has_attribute(Atom self, FloatKey a0) -> bool
6542 has_attribute(Atom self, IntKey a0) -> bool
6543 has_attribute(Atom self, StringKey a0) -> bool
6544 has_attribute(Atom self, ParticleIndexKey a0) -> bool
6545 has_attribute(Atom self, ObjectKey a0) -> bool
6547 return _IMP_atom.Atom_has_attribute(self, *args)
6549 def get_derivative(self, *args):
6550 """get_derivative(Atom self, FloatKey a0) -> double"""
6551 return _IMP_atom.Atom_get_derivative(self, *args)
6554 """get_name(Atom self) -> std::string"""
6555 return _IMP_atom.Atom_get_name(self)
6557 def clear_caches(self):
6558 """clear_caches(Atom self)"""
6559 return _IMP_atom.Atom_clear_caches(self)
6561 def set_name(self, *args):
6562 """set_name(Atom self, std::string a0)"""
6563 return _IMP_atom.Atom_set_name(self, *args)
6566 """set_check_level(Atom self, IMP::base::CheckLevel a0)"""
6567 return _IMP_atom.Atom_set_check_level(self, *args)
6569 def add_to_derivative(self, *args):
6570 """add_to_derivative(Atom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6571 return _IMP_atom.Atom_add_to_derivative(self, *args)
6573 def set_is_optimized(self, *args):
6574 """set_is_optimized(Atom self, FloatKey a0, bool a1)"""
6575 return _IMP_atom.Atom_set_is_optimized(self, *args)
6577 def get_is_optimized(self, *args):
6578 """get_is_optimized(Atom self, FloatKey a0) -> bool"""
6579 return _IMP_atom.Atom_get_is_optimized(self, *args)
6582 """get_check_level(Atom self) -> IMP::base::CheckLevel"""
6583 return _IMP_atom.Atom_get_check_level(self)
6585 def __eq__(self, *args):
6587 __eq__(Atom self, Atom o) -> bool
6588 __eq__(Atom self, Particle d) -> bool
6590 return _IMP_atom.Atom___eq__(self, *args)
6592 def __ne__(self, *args):
6594 __ne__(Atom self, Atom o) -> bool
6595 __ne__(Atom self, Particle d) -> bool
6597 return _IMP_atom.Atom___ne__(self, *args)
6599 def __le__(self, *args):
6601 __le__(Atom self, Atom o) -> bool
6602 __le__(Atom self, Particle d) -> bool
6604 return _IMP_atom.Atom___le__(self, *args)
6606 def __lt__(self, *args):
6608 __lt__(Atom self, Atom o) -> bool
6609 __lt__(Atom self, Particle d) -> bool
6611 return _IMP_atom.Atom___lt__(self, *args)
6613 def __ge__(self, *args):
6615 __ge__(Atom self, Atom o) -> bool
6616 __ge__(Atom self, Particle d) -> bool
6618 return _IMP_atom.Atom___ge__(self, *args)
6620 def __gt__(self, *args):
6622 __gt__(Atom self, Atom o) -> bool
6623 __gt__(Atom self, Particle d) -> bool
6625 return _IMP_atom.Atom___gt__(self, *args)
6628 """__str__(Atom self) -> std::string"""
6629 return _IMP_atom.Atom___str__(self)
6632 """__repr__(Atom self) -> std::string"""
6633 return _IMP_atom.Atom___repr__(self)
6635 __swig_destroy__ = _IMP_atom.delete_Atom
6636 __del__ =
lambda self :
None;
6637 Atom_swigregister = _IMP_atom.Atom_swigregister
6638 Atom_swigregister(Atom)
6639 cvar = _IMP_atom.cvar
6640 AT_UNKNOWN = cvar.AT_UNKNOWN
6650 AT_HA1 = cvar.AT_HA1
6651 AT_HA2 = cvar.AT_HA2
6652 AT_HA3 = cvar.AT_HA3
6655 AT_HB1 = cvar.AT_HB1
6656 AT_HB2 = cvar.AT_HB2
6657 AT_HB3 = cvar.AT_HB3
6658 AT_OXT = cvar.AT_OXT
6659 AT_CH3 = cvar.AT_CH3
6662 AT_CG1 = cvar.AT_CG1
6663 AT_CG2 = cvar.AT_CG2
6665 AT_HG1 = cvar.AT_HG1
6666 AT_HG2 = cvar.AT_HG2
6667 AT_HG3 = cvar.AT_HG3
6668 AT_HG11 = cvar.AT_HG11
6669 AT_HG21 = cvar.AT_HG21
6670 AT_HG31 = cvar.AT_HG31
6671 AT_HG12 = cvar.AT_HG12
6672 AT_HG13 = cvar.AT_HG13
6673 AT_HG22 = cvar.AT_HG22
6674 AT_HG23 = cvar.AT_HG23
6675 AT_HG32 = cvar.AT_HG32
6677 AT_OG1 = cvar.AT_OG1
6680 AT_CD1 = cvar.AT_CD1
6681 AT_CD2 = cvar.AT_CD2
6683 AT_HD1 = cvar.AT_HD1
6684 AT_HD2 = cvar.AT_HD2
6685 AT_HD3 = cvar.AT_HD3
6686 AT_HD11 = cvar.AT_HD11
6687 AT_HD21 = cvar.AT_HD21
6688 AT_HD31 = cvar.AT_HD31
6689 AT_HD12 = cvar.AT_HD12
6690 AT_HD13 = cvar.AT_HD13
6691 AT_HD22 = cvar.AT_HD22
6692 AT_HD23 = cvar.AT_HD23
6693 AT_HD32 = cvar.AT_HD32
6695 AT_OD1 = cvar.AT_OD1
6696 AT_OD2 = cvar.AT_OD2
6697 AT_ND1 = cvar.AT_ND1
6698 AT_ND2 = cvar.AT_ND2
6700 AT_CE1 = cvar.AT_CE1
6701 AT_CE2 = cvar.AT_CE2
6702 AT_CE3 = cvar.AT_CE3
6704 AT_HE1 = cvar.AT_HE1
6705 AT_HE2 = cvar.AT_HE2
6706 AT_HE3 = cvar.AT_HE3
6707 AT_HE21 = cvar.AT_HE21
6708 AT_HE22 = cvar.AT_HE22
6709 AT_OE1 = cvar.AT_OE1
6710 AT_OE2 = cvar.AT_OE2
6712 AT_NE1 = cvar.AT_NE1
6713 AT_NE2 = cvar.AT_NE2
6715 AT_CZ2 = cvar.AT_CZ2
6716 AT_CZ3 = cvar.AT_CZ3
6719 AT_HZ1 = cvar.AT_HZ1
6720 AT_HZ2 = cvar.AT_HZ2
6721 AT_HZ3 = cvar.AT_HZ3
6722 AT_CH2 = cvar.AT_CH2
6723 AT_NH1 = cvar.AT_NH1
6724 AT_NH2 = cvar.AT_NH2
6727 AT_HH11 = cvar.AT_HH11
6728 AT_HH21 = cvar.AT_HH21
6729 AT_HH2 = cvar.AT_HH2
6730 AT_HH12 = cvar.AT_HH12
6731 AT_HH22 = cvar.AT_HH22
6732 AT_HH13 = cvar.AT_HH13
6733 AT_HH23 = cvar.AT_HH23
6734 AT_HH33 = cvar.AT_HH33
6736 AT_OP1 = cvar.AT_OP1
6737 AT_OP2 = cvar.AT_OP2
6738 AT_OP3 = cvar.AT_OP3
6739 AT_O5p = cvar.AT_O5p
6740 AT_C5p = cvar.AT_C5p
6741 AT_H5p = cvar.AT_H5p
6742 AT_H5pp = cvar.AT_H5pp
6743 AT_C4p = cvar.AT_C4p
6744 AT_H4p = cvar.AT_H4p
6745 AT_O4p = cvar.AT_O4p
6746 AT_C1p = cvar.AT_C1p
6747 AT_H1p = cvar.AT_H1p
6748 AT_C3p = cvar.AT_C3p
6749 AT_H3p = cvar.AT_H3p
6750 AT_O3p = cvar.AT_O3p
6751 AT_C2p = cvar.AT_C2p
6752 AT_H2p = cvar.AT_H2p
6753 AT_H2pp = cvar.AT_H2pp
6754 AT_O2p = cvar.AT_O2p
6755 AT_HO2p = cvar.AT_HO2p
6767 AT_H61 = cvar.AT_H61
6768 AT_H62 = cvar.AT_H62
6772 AT_H21 = cvar.AT_H21
6773 AT_H22 = cvar.AT_H22
6778 AT_H41 = cvar.AT_H41
6779 AT_H42 = cvar.AT_H42
6782 AT_H71 = cvar.AT_H71
6783 AT_H72 = cvar.AT_H72
6784 AT_H73 = cvar.AT_H73
6785 AT_O1A = cvar.AT_O1A
6786 AT_O2A = cvar.AT_O2A
6787 AT_O3A = cvar.AT_O3A
6788 AT_O1B = cvar.AT_O1B
6789 AT_O2B = cvar.AT_O2B
6790 AT_O3B = cvar.AT_O3B
6792 def Atom_setup_particle(*args):
6794 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Atom other) -> Atom
6795 setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
6796 setup_particle(Model m, IMP::kernel::ParticleIndex pi, AtomType atom_type) -> Atom
6797 Atom_setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
6799 return _IMP_atom.Atom_setup_particle(*args)
6801 def Atom_get_is_setup(*args):
6803 get_is_setup(_ParticleAdaptor p) -> bool
6804 Atom_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
6806 return _IMP_atom.Atom_get_is_setup(*args)
6808 def Atom_get_atom_type_key():
6809 """Atom_get_atom_type_key() -> IntKey"""
6810 return _IMP_atom.Atom_get_atom_type_key()
6812 def Atom_get_element_key():
6813 """Atom_get_element_key() -> IntKey"""
6814 return _IMP_atom.Atom_get_element_key()
6816 def Atom_get_input_index_key():
6817 """Atom_get_input_index_key() -> IntKey"""
6818 return _IMP_atom.Atom_get_input_index_key()
6820 def Atom_get_occupancy_key():
6821 """Atom_get_occupancy_key() -> FloatKey"""
6822 return _IMP_atom.Atom_get_occupancy_key()
6824 def Atom_get_temperature_factor_key():
6825 """Atom_get_temperature_factor_key() -> FloatKey"""
6826 return _IMP_atom.Atom_get_temperature_factor_key()
6831 get_residue(Hierarchy mhd, unsigned int index) -> Hierarchy
6832 get_residue(Atom d, bool nothrow=False) -> Residue
6833 get_residue(Atom d) -> Residue
6835 return _IMP_atom.get_residue(*args)
6838 """get_atom(Residue rd, AtomType at) -> Atom"""
6839 return _IMP_atom.get_atom(*args)
6842 """add_atom_type(std::string name, IMP::atom::Element e) -> AtomType"""
6843 return _IMP_atom.add_atom_type(*args)
6845 def get_element_for_atom_type(*args):
6846 """get_element_for_atom_type(AtomType at) -> IMP::atom::Element"""
6847 return _IMP_atom.get_element_for_atom_type(*args)
6850 """get_atom_type_exists(std::string name) -> bool"""
6851 return _IMP_atom.get_atom_type_exists(*args)
6852 class Residue(Hierarchy):
6853 """Proxy of C++ IMP::atom::Residue class"""
6854 __swig_setmethods__ = {}
6855 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
6856 __setattr__ =
lambda self, name, value: _swig_setattr(self, Residue, name, value)
6857 __swig_getmethods__ = {}
6858 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
6859 __getattr__ =
lambda self, name: _swig_getattr(self, Residue, name)
6860 def __init__(self, *args):
6862 __init__(IMP::atom::Residue self) -> Residue
6863 __init__(IMP::atom::Residue self, Model m, ::IMP::kernel::ParticleIndex id) -> Residue
6864 __init__(IMP::atom::Residue self, _ParticleAdaptor d) -> Residue
6866 this = _IMP_atom.new_Residue(*args)
6867 try: self.this.append(this)
6868 except: self.this = this
6869 def show(self, *args):
6871 show(Residue self, _ostream out=std::cout)
6874 return _IMP_atom.Residue_show(self, *args)
6876 def setup_particle(*args):
6878 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
6879 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
6880 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t, int index) -> Residue
6881 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
6882 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t) -> Residue
6883 setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
6884 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Residue other) -> Residue
6885 setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
6887 return _IMP_atom.Residue_setup_particle(*args)
6889 if _newclass:setup_particle = staticmethod(setup_particle)
6890 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
6891 def get_is_setup(*args):
6893 get_is_setup(_ParticleAdaptor p) -> bool
6894 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
6896 return _IMP_atom.Residue_get_is_setup(*args)
6898 if _newclass:get_is_setup = staticmethod(get_is_setup)
6899 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
6900 def get_residue_type(self):
6901 """get_residue_type(Residue self) -> ResidueType"""
6902 return _IMP_atom.Residue_get_residue_type(self)
6904 def set_residue_type(self, *args):
6905 """set_residue_type(Residue self, ResidueType t)"""
6906 return _IMP_atom.Residue_set_residue_type(self, *args)
6908 def get_is_protein(self):
6909 """get_is_protein(Residue self) -> bool"""
6910 return _IMP_atom.Residue_get_is_protein(self)
6912 def get_is_dna(self):
6913 """get_is_dna(Residue self) -> bool"""
6914 return _IMP_atom.Residue_get_is_dna(self)
6916 def get_is_rna(self):
6917 """get_is_rna(Residue self) -> bool"""
6918 return _IMP_atom.Residue_get_is_rna(self)
6921 """get_index(Residue self) -> IMP::Int"""
6922 return _IMP_atom.Residue_get_index(self)
6924 def set_index(self, *args):
6925 """set_index(Residue self, IMP::Int t)"""
6926 return _IMP_atom.Residue_set_index(self, *args)
6928 def get_insertion_code(self):
6929 """get_insertion_code(Residue self) -> char"""
6930 return _IMP_atom.Residue_get_insertion_code(self)
6932 def set_insertion_code(self, *args):
6933 """set_insertion_code(Residue self, char insertion_code)"""
6934 return _IMP_atom.Residue_set_insertion_code(self, *args)
6936 def get_index_key():
6937 """get_index_key() -> IntKey"""
6938 return _IMP_atom.Residue_get_index_key()
6940 if _newclass:get_index_key = staticmethod(get_index_key)
6941 __swig_getmethods__[
"get_index_key"] =
lambda x: get_index_key
6942 def get_residue_type_key():
6943 """get_residue_type_key() -> IntKey"""
6944 return _IMP_atom.Residue_get_residue_type_key()
6946 if _newclass:get_residue_type_key = staticmethod(get_residue_type_key)
6947 __swig_getmethods__[
"get_residue_type_key"] =
lambda x: get_residue_type_key
6948 def get_insertion_code_key():
6949 """get_insertion_code_key() -> IntKey"""
6950 return _IMP_atom.Residue_get_insertion_code_key()
6952 if _newclass:get_insertion_code_key = staticmethod(get_insertion_code_key)
6953 __swig_getmethods__[
"get_insertion_code_key"] =
lambda x: get_insertion_code_key
6954 def add_attribute(self, *args):
6956 add_attribute(Residue self, FloatKey k, IMP::Float v, bool opt)
6957 add_attribute(Residue self, FloatKey a0, IMP::Float a1)
6958 add_attribute(Residue self, IntKey a0, IMP::Int a1)
6959 add_attribute(Residue self, StringKey a0, IMP::String a1)
6960 add_attribute(Residue self, ParticleIndexKey a0, Particle a1)
6961 add_attribute(Residue self, ObjectKey a0, Object a1)
6963 return _IMP_atom.Residue_add_attribute(self, *args)
6965 def get_value(self, *args):
6967 get_value(Residue self, FloatKey a0) -> IMP::Float
6968 get_value(Residue self, IntKey a0) -> IMP::Int
6969 get_value(Residue self, StringKey a0) -> IMP::String
6970 get_value(Residue self, ParticleIndexKey a0) -> Particle
6971 get_value(Residue self, ObjectKey a0) -> Object
6973 return _IMP_atom.Residue_get_value(self, *args)
6975 def set_value(self, *args):
6977 set_value(Residue self, FloatKey a0, IMP::Float a1)
6978 set_value(Residue self, IntKey a0, IMP::Int a1)
6979 set_value(Residue self, StringKey a0, IMP::String a1)
6980 set_value(Residue self, ParticleIndexKey a0, Particle a1)
6981 set_value(Residue self, ObjectKey a0, Object a1)
6983 return _IMP_atom.Residue_set_value(self, *args)
6985 def remove_attribute(self, *args):
6987 remove_attribute(Residue self, FloatKey a0)
6988 remove_attribute(Residue self, IntKey a0)
6989 remove_attribute(Residue self, StringKey a0)
6990 remove_attribute(Residue self, ParticleIndexKey a0)
6991 remove_attribute(Residue self, ObjectKey a0)
6993 return _IMP_atom.Residue_remove_attribute(self, *args)
6995 def has_attribute(self, *args):
6997 has_attribute(Residue self, FloatKey a0) -> bool
6998 has_attribute(Residue self, IntKey a0) -> bool
6999 has_attribute(Residue self, StringKey a0) -> bool
7000 has_attribute(Residue self, ParticleIndexKey a0) -> bool
7001 has_attribute(Residue self, ObjectKey a0) -> bool
7003 return _IMP_atom.Residue_has_attribute(self, *args)
7005 def get_derivative(self, *args):
7006 """get_derivative(Residue self, FloatKey a0) -> double"""
7007 return _IMP_atom.Residue_get_derivative(self, *args)
7010 """get_name(Residue self) -> std::string"""
7011 return _IMP_atom.Residue_get_name(self)
7013 def clear_caches(self):
7014 """clear_caches(Residue self)"""
7015 return _IMP_atom.Residue_clear_caches(self)
7017 def set_name(self, *args):
7018 """set_name(Residue self, std::string a0)"""
7019 return _IMP_atom.Residue_set_name(self, *args)
7022 """set_check_level(Residue self, IMP::base::CheckLevel a0)"""
7023 return _IMP_atom.Residue_set_check_level(self, *args)
7025 def add_to_derivative(self, *args):
7026 """add_to_derivative(Residue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7027 return _IMP_atom.Residue_add_to_derivative(self, *args)
7029 def set_is_optimized(self, *args):
7030 """set_is_optimized(Residue self, FloatKey a0, bool a1)"""
7031 return _IMP_atom.Residue_set_is_optimized(self, *args)
7033 def get_is_optimized(self, *args):
7034 """get_is_optimized(Residue self, FloatKey a0) -> bool"""
7035 return _IMP_atom.Residue_get_is_optimized(self, *args)
7038 """get_check_level(Residue self) -> IMP::base::CheckLevel"""
7039 return _IMP_atom.Residue_get_check_level(self)
7041 def __eq__(self, *args):
7043 __eq__(Residue self, Residue o) -> bool
7044 __eq__(Residue self, Particle d) -> bool
7046 return _IMP_atom.Residue___eq__(self, *args)
7048 def __ne__(self, *args):
7050 __ne__(Residue self, Residue o) -> bool
7051 __ne__(Residue self, Particle d) -> bool
7053 return _IMP_atom.Residue___ne__(self, *args)
7055 def __le__(self, *args):
7057 __le__(Residue self, Residue o) -> bool
7058 __le__(Residue self, Particle d) -> bool
7060 return _IMP_atom.Residue___le__(self, *args)
7062 def __lt__(self, *args):
7064 __lt__(Residue self, Residue o) -> bool
7065 __lt__(Residue self, Particle d) -> bool
7067 return _IMP_atom.Residue___lt__(self, *args)
7069 def __ge__(self, *args):
7071 __ge__(Residue self, Residue o) -> bool
7072 __ge__(Residue self, Particle d) -> bool
7074 return _IMP_atom.Residue___ge__(self, *args)
7076 def __gt__(self, *args):
7078 __gt__(Residue self, Residue o) -> bool
7079 __gt__(Residue self, Particle d) -> bool
7081 return _IMP_atom.Residue___gt__(self, *args)
7084 """__str__(Residue self) -> std::string"""
7085 return _IMP_atom.Residue___str__(self)
7088 """__repr__(Residue self) -> std::string"""
7089 return _IMP_atom.Residue___repr__(self)
7091 __swig_destroy__ = _IMP_atom.delete_Residue
7092 __del__ =
lambda self :
None;
7093 Residue_swigregister = _IMP_atom.Residue_swigregister
7094 Residue_swigregister(Residue)
7131 def Residue_setup_particle(*args):
7133 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
7134 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
7135 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t, int index) -> Residue
7136 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
7137 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t) -> Residue
7138 setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
7139 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Residue other) -> Residue
7140 Residue_setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
7142 return _IMP_atom.Residue_setup_particle(*args)
7144 def Residue_get_is_setup(*args):
7146 get_is_setup(_ParticleAdaptor p) -> bool
7147 Residue_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7149 return _IMP_atom.Residue_get_is_setup(*args)
7151 def Residue_get_index_key():
7152 """Residue_get_index_key() -> IntKey"""
7153 return _IMP_atom.Residue_get_index_key()
7155 def Residue_get_residue_type_key():
7156 """Residue_get_residue_type_key() -> IntKey"""
7157 return _IMP_atom.Residue_get_residue_type_key()
7159 def Residue_get_insertion_code_key():
7160 """Residue_get_insertion_code_key() -> IntKey"""
7161 return _IMP_atom.Residue_get_insertion_code_key()
7165 """get_next_residue(Residue rd) -> Hierarchy"""
7166 return _IMP_atom.get_next_residue(*args)
7169 """get_previous_residue(Residue rd) -> Hierarchy"""
7170 return _IMP_atom.get_previous_residue(*args)
7173 """get_one_letter_code(ResidueType c) -> char"""
7174 return _IMP_atom.get_one_letter_code(*args)
7175 BALLS = _IMP_atom.BALLS
7176 GAUSSIANS = _IMP_atom.GAUSSIANS
7177 class Representation(Hierarchy):
7178 """Proxy of C++ IMP::atom::Representation class"""
7179 __swig_setmethods__ = {}
7180 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
7181 __setattr__ =
lambda self, name, value: _swig_setattr(self, Representation, name, value)
7182 __swig_getmethods__ = {}
7183 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
7184 __getattr__ =
lambda self, name: _swig_getattr(self, Representation, name)
7185 def setup_particle(*args):
7187 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Representation
7188 setup_particle(_ParticleAdaptor decorator) -> Representation
7189 setup_particle(Model m, IMP::kernel::ParticleIndex pi, double resolution) -> Representation
7190 setup_particle(_ParticleAdaptor decorator, double resolution) -> Representation
7192 return _IMP_atom.Representation_setup_particle(*args)
7194 if _newclass:setup_particle = staticmethod(setup_particle)
7195 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
7196 def __init__(self, *args):
7198 __init__(IMP::atom::Representation self) -> Representation
7199 __init__(IMP::atom::Representation self, Model m, ::IMP::kernel::ParticleIndex id) -> Representation
7200 __init__(IMP::atom::Representation self, _ParticleAdaptor d) -> Representation
7202 this = _IMP_atom.new_Representation(*args)
7203 try: self.this.append(this)
7204 except: self.this = this
7205 def show(self, *args):
7207 show(Representation self, _ostream out=std::cout)
7208 show(Representation self)
7210 return _IMP_atom.Representation_show(self, *args)
7212 def get_is_setup(*args):
7214 get_is_setup(_ParticleAdaptor p) -> bool
7215 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7217 return _IMP_atom.Representation_get_is_setup(*args)
7219 if _newclass:get_is_setup = staticmethod(get_is_setup)
7220 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
7221 def get_representation(self, *args):
7223 get_representation(Representation self, double resolution, IMP::atom::RepresentationType type=BALLS) -> Hierarchy
7224 get_representation(Representation self, double resolution) -> Hierarchy
7226 return _IMP_atom.Representation_get_representation(self, *args)
7228 def get_representations(self, *args):
7230 get_representations(Representation self, IMP::atom::RepresentationType type=BALLS) -> IMP::atom::Hierarchies
7231 get_representations(Representation self) -> IMP::atom::Hierarchies
7233 return _IMP_atom.Representation_get_representations(self, *args)
7235 def add_representation(self, *args):
7237 add_representation(Representation self, _ParticleIndexAdaptor rep, IMP::atom::RepresentationType type=BALLS, double resolution=-1)
7238 add_representation(Representation self, _ParticleIndexAdaptor rep, IMP::atom::RepresentationType type=BALLS)
7239 add_representation(Representation self, _ParticleIndexAdaptor rep)
7241 return _IMP_atom.Representation_add_representation(self, *args)
7243 def get_resolutions(self, *args):
7245 get_resolutions(Representation self, IMP::atom::RepresentationType type=BALLS) -> IMP::Floats
7246 get_resolutions(Representation self) -> IMP::Floats
7248 return _IMP_atom.Representation_get_resolutions(self, *args)
7250 def add_attribute(self, *args):
7252 add_attribute(Representation self, FloatKey k, IMP::Float v, bool opt)
7253 add_attribute(Representation self, FloatKey a0, IMP::Float a1)
7254 add_attribute(Representation self, IntKey a0, IMP::Int a1)
7255 add_attribute(Representation self, StringKey a0, IMP::String a1)
7256 add_attribute(Representation self, ParticleIndexKey a0, Particle a1)
7257 add_attribute(Representation self, ObjectKey a0, Object a1)
7259 return _IMP_atom.Representation_add_attribute(self, *args)
7261 def get_value(self, *args):
7263 get_value(Representation self, FloatKey a0) -> IMP::Float
7264 get_value(Representation self, IntKey a0) -> IMP::Int
7265 get_value(Representation self, StringKey a0) -> IMP::String
7266 get_value(Representation self, ParticleIndexKey a0) -> Particle
7267 get_value(Representation self, ObjectKey a0) -> Object
7269 return _IMP_atom.Representation_get_value(self, *args)
7271 def set_value(self, *args):
7273 set_value(Representation self, FloatKey a0, IMP::Float a1)
7274 set_value(Representation self, IntKey a0, IMP::Int a1)
7275 set_value(Representation self, StringKey a0, IMP::String a1)
7276 set_value(Representation self, ParticleIndexKey a0, Particle a1)
7277 set_value(Representation self, ObjectKey a0, Object a1)
7279 return _IMP_atom.Representation_set_value(self, *args)
7281 def remove_attribute(self, *args):
7283 remove_attribute(Representation self, FloatKey a0)
7284 remove_attribute(Representation self, IntKey a0)
7285 remove_attribute(Representation self, StringKey a0)
7286 remove_attribute(Representation self, ParticleIndexKey a0)
7287 remove_attribute(Representation self, ObjectKey a0)
7289 return _IMP_atom.Representation_remove_attribute(self, *args)
7291 def has_attribute(self, *args):
7293 has_attribute(Representation self, FloatKey a0) -> bool
7294 has_attribute(Representation self, IntKey a0) -> bool
7295 has_attribute(Representation self, StringKey a0) -> bool
7296 has_attribute(Representation self, ParticleIndexKey a0) -> bool
7297 has_attribute(Representation self, ObjectKey a0) -> bool
7299 return _IMP_atom.Representation_has_attribute(self, *args)
7301 def get_derivative(self, *args):
7302 """get_derivative(Representation self, FloatKey a0) -> double"""
7303 return _IMP_atom.Representation_get_derivative(self, *args)
7306 """get_name(Representation self) -> std::string"""
7307 return _IMP_atom.Representation_get_name(self)
7309 def clear_caches(self):
7310 """clear_caches(Representation self)"""
7311 return _IMP_atom.Representation_clear_caches(self)
7313 def set_name(self, *args):
7314 """set_name(Representation self, std::string a0)"""
7315 return _IMP_atom.Representation_set_name(self, *args)
7318 """set_check_level(Representation self, IMP::base::CheckLevel a0)"""
7319 return _IMP_atom.Representation_set_check_level(self, *args)
7321 def add_to_derivative(self, *args):
7322 """add_to_derivative(Representation self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7323 return _IMP_atom.Representation_add_to_derivative(self, *args)
7325 def set_is_optimized(self, *args):
7326 """set_is_optimized(Representation self, FloatKey a0, bool a1)"""
7327 return _IMP_atom.Representation_set_is_optimized(self, *args)
7329 def get_is_optimized(self, *args):
7330 """get_is_optimized(Representation self, FloatKey a0) -> bool"""
7331 return _IMP_atom.Representation_get_is_optimized(self, *args)
7334 """get_check_level(Representation self) -> IMP::base::CheckLevel"""
7335 return _IMP_atom.Representation_get_check_level(self)
7337 def __eq__(self, *args):
7339 __eq__(Representation self, Representation o) -> bool
7340 __eq__(Representation self, Particle d) -> bool
7342 return _IMP_atom.Representation___eq__(self, *args)
7344 def __ne__(self, *args):
7346 __ne__(Representation self, Representation o) -> bool
7347 __ne__(Representation self, Particle d) -> bool
7349 return _IMP_atom.Representation___ne__(self, *args)
7351 def __le__(self, *args):
7353 __le__(Representation self, Representation o) -> bool
7354 __le__(Representation self, Particle d) -> bool
7356 return _IMP_atom.Representation___le__(self, *args)
7358 def __lt__(self, *args):
7360 __lt__(Representation self, Representation o) -> bool
7361 __lt__(Representation self, Particle d) -> bool
7363 return _IMP_atom.Representation___lt__(self, *args)
7365 def __ge__(self, *args):
7367 __ge__(Representation self, Representation o) -> bool
7368 __ge__(Representation self, Particle d) -> bool
7370 return _IMP_atom.Representation___ge__(self, *args)
7372 def __gt__(self, *args):
7374 __gt__(Representation self, Representation o) -> bool
7375 __gt__(Representation self, Particle d) -> bool
7377 return _IMP_atom.Representation___gt__(self, *args)
7380 """__str__(Representation self) -> std::string"""
7381 return _IMP_atom.Representation___str__(self)
7384 """__repr__(Representation self) -> std::string"""
7385 return _IMP_atom.Representation___repr__(self)
7387 __swig_destroy__ = _IMP_atom.delete_Representation
7388 __del__ =
lambda self :
None;
7389 Representation_swigregister = _IMP_atom.Representation_swigregister
7390 Representation_swigregister(Representation)
7391 ALL_RESOLUTIONS = cvar.ALL_RESOLUTIONS
7393 def Representation_setup_particle(*args):
7395 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Representation
7396 setup_particle(_ParticleAdaptor decorator) -> Representation
7397 setup_particle(Model m, IMP::kernel::ParticleIndex pi, double resolution) -> Representation
7398 Representation_setup_particle(_ParticleAdaptor decorator, double resolution) -> Representation
7400 return _IMP_atom.Representation_setup_particle(*args)
7402 def Representation_get_is_setup(*args):
7404 get_is_setup(_ParticleAdaptor p) -> bool
7405 Representation_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7407 return _IMP_atom.Representation_get_is_setup(*args)
7412 get_resolution(Model m, IMP::kernel::ParticleIndex pi) -> double
7413 get_resolution(Hierarchy h) -> double
7415 return _IMP_atom.get_resolution(*args)
7416 class State(Hierarchy):
7417 """Proxy of C++ IMP::atom::State class"""
7418 __swig_setmethods__ = {}
7419 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
7420 __setattr__ =
lambda self, name, value: _swig_setattr(self, State, name, value)
7421 __swig_getmethods__ = {}
7422 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
7423 __getattr__ =
lambda self, name: _swig_getattr(self, State, name)
7424 def setup_particle(*args):
7426 setup_particle(Model m, IMP::kernel::ParticleIndex pi, unsigned int index) -> State
7427 setup_particle(_ParticleAdaptor decorator, unsigned int index) -> State
7429 return _IMP_atom.State_setup_particle(*args)
7431 if _newclass:setup_particle = staticmethod(setup_particle)
7432 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
7433 def __init__(self, *args):
7435 __init__(IMP::atom::State self) -> State
7436 __init__(IMP::atom::State self, Model m, ::IMP::kernel::ParticleIndex id) -> State
7437 __init__(IMP::atom::State self, _ParticleAdaptor d) -> State
7439 this = _IMP_atom.new_State(*args)
7440 try: self.this.append(this)
7441 except: self.this = this
7442 def show(self, *args):
7444 show(State self, _ostream out=std::cout)
7447 return _IMP_atom.State_show(self, *args)
7449 def get_is_setup(*args):
7451 get_is_setup(_ParticleAdaptor p) -> bool
7452 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7454 return _IMP_atom.State_get_is_setup(*args)
7456 if _newclass:get_is_setup = staticmethod(get_is_setup)
7457 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
7459 """get_state_index(State self) -> unsigned int"""
7460 return _IMP_atom.State_get_state_index(self)
7462 def add_attribute(self, *args):
7464 add_attribute(State self, FloatKey k, IMP::Float v, bool opt)
7465 add_attribute(State self, FloatKey a0, IMP::Float a1)
7466 add_attribute(State self, IntKey a0, IMP::Int a1)
7467 add_attribute(State self, StringKey a0, IMP::String a1)
7468 add_attribute(State self, ParticleIndexKey a0, Particle a1)
7469 add_attribute(State self, ObjectKey a0, Object a1)
7471 return _IMP_atom.State_add_attribute(self, *args)
7473 def get_value(self, *args):
7475 get_value(State self, FloatKey a0) -> IMP::Float
7476 get_value(State self, IntKey a0) -> IMP::Int
7477 get_value(State self, StringKey a0) -> IMP::String
7478 get_value(State self, ParticleIndexKey a0) -> Particle
7479 get_value(State self, ObjectKey a0) -> Object
7481 return _IMP_atom.State_get_value(self, *args)
7483 def set_value(self, *args):
7485 set_value(State self, FloatKey a0, IMP::Float a1)
7486 set_value(State self, IntKey a0, IMP::Int a1)
7487 set_value(State self, StringKey a0, IMP::String a1)
7488 set_value(State self, ParticleIndexKey a0, Particle a1)
7489 set_value(State self, ObjectKey a0, Object a1)
7491 return _IMP_atom.State_set_value(self, *args)
7493 def remove_attribute(self, *args):
7495 remove_attribute(State self, FloatKey a0)
7496 remove_attribute(State self, IntKey a0)
7497 remove_attribute(State self, StringKey a0)
7498 remove_attribute(State self, ParticleIndexKey a0)
7499 remove_attribute(State self, ObjectKey a0)
7501 return _IMP_atom.State_remove_attribute(self, *args)
7503 def has_attribute(self, *args):
7505 has_attribute(State self, FloatKey a0) -> bool
7506 has_attribute(State self, IntKey a0) -> bool
7507 has_attribute(State self, StringKey a0) -> bool
7508 has_attribute(State self, ParticleIndexKey a0) -> bool
7509 has_attribute(State self, ObjectKey a0) -> bool
7511 return _IMP_atom.State_has_attribute(self, *args)
7513 def get_derivative(self, *args):
7514 """get_derivative(State self, FloatKey a0) -> double"""
7515 return _IMP_atom.State_get_derivative(self, *args)
7518 """get_name(State self) -> std::string"""
7519 return _IMP_atom.State_get_name(self)
7521 def clear_caches(self):
7522 """clear_caches(State self)"""
7523 return _IMP_atom.State_clear_caches(self)
7525 def set_name(self, *args):
7526 """set_name(State self, std::string a0)"""
7527 return _IMP_atom.State_set_name(self, *args)
7530 """set_check_level(State self, IMP::base::CheckLevel a0)"""
7531 return _IMP_atom.State_set_check_level(self, *args)
7533 def add_to_derivative(self, *args):
7534 """add_to_derivative(State self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7535 return _IMP_atom.State_add_to_derivative(self, *args)
7537 def set_is_optimized(self, *args):
7538 """set_is_optimized(State self, FloatKey a0, bool a1)"""
7539 return _IMP_atom.State_set_is_optimized(self, *args)
7541 def get_is_optimized(self, *args):
7542 """get_is_optimized(State self, FloatKey a0) -> bool"""
7543 return _IMP_atom.State_get_is_optimized(self, *args)
7546 """get_check_level(State self) -> IMP::base::CheckLevel"""
7547 return _IMP_atom.State_get_check_level(self)
7549 def __eq__(self, *args):
7551 __eq__(State self, State o) -> bool
7552 __eq__(State self, Particle d) -> bool
7554 return _IMP_atom.State___eq__(self, *args)
7556 def __ne__(self, *args):
7558 __ne__(State self, State o) -> bool
7559 __ne__(State self, Particle d) -> bool
7561 return _IMP_atom.State___ne__(self, *args)
7563 def __le__(self, *args):
7565 __le__(State self, State o) -> bool
7566 __le__(State self, Particle d) -> bool
7568 return _IMP_atom.State___le__(self, *args)
7570 def __lt__(self, *args):
7572 __lt__(State self, State o) -> bool
7573 __lt__(State self, Particle d) -> bool
7575 return _IMP_atom.State___lt__(self, *args)
7577 def __ge__(self, *args):
7579 __ge__(State self, State o) -> bool
7580 __ge__(State self, Particle d) -> bool
7582 return _IMP_atom.State___ge__(self, *args)
7584 def __gt__(self, *args):
7586 __gt__(State self, State o) -> bool
7587 __gt__(State self, Particle d) -> bool
7589 return _IMP_atom.State___gt__(self, *args)
7592 """__str__(State self) -> std::string"""
7593 return _IMP_atom.State___str__(self)
7596 """__repr__(State self) -> std::string"""
7597 return _IMP_atom.State___repr__(self)
7599 __swig_destroy__ = _IMP_atom.delete_State
7600 __del__ =
lambda self :
None;
7601 State_swigregister = _IMP_atom.State_swigregister
7602 State_swigregister(State)
7604 def State_setup_particle(*args):
7606 setup_particle(Model m, IMP::kernel::ParticleIndex pi, unsigned int index) -> State
7607 State_setup_particle(_ParticleAdaptor decorator, unsigned int index) -> State
7609 return _IMP_atom.State_setup_particle(*args)
7611 def State_get_is_setup(*args):
7613 get_is_setup(_ParticleAdaptor p) -> bool
7614 State_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7616 return _IMP_atom.State_get_is_setup(*args)
7620 """get_state_index(Hierarchy h) -> int"""
7621 return _IMP_atom.get_state_index(*args)
7624 """get_phi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
7625 return _IMP_atom.get_phi_dihedral_atoms(*args)
7628 """get_psi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
7629 return _IMP_atom.get_psi_dihedral_atoms(*args)
7630 class Molecule(Hierarchy):
7631 """Proxy of C++ IMP::atom::Molecule class"""
7632 __swig_setmethods__ = {}
7633 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
7634 __setattr__ =
lambda self, name, value: _swig_setattr(self, Molecule, name, value)
7635 __swig_getmethods__ = {}
7636 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
7637 __getattr__ =
lambda self, name: _swig_getattr(self, Molecule, name)
7638 def __init__(self, *args):
7640 __init__(IMP::atom::Molecule self) -> Molecule
7641 __init__(IMP::atom::Molecule self, Model m, ::IMP::kernel::ParticleIndex id) -> Molecule
7642 __init__(IMP::atom::Molecule self, _ParticleAdaptor d) -> Molecule
7644 this = _IMP_atom.new_Molecule(*args)
7645 try: self.this.append(this)
7646 except: self.this = this
7647 def show(self, *args):
7649 show(Molecule self, _ostream out=std::cout)
7652 return _IMP_atom.Molecule_show(self, *args)
7654 def setup_particle(*args):
7656 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Molecule
7657 setup_particle(_ParticleAdaptor decorator) -> Molecule
7658 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Molecule other) -> Molecule
7659 setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
7661 return _IMP_atom.Molecule_setup_particle(*args)
7663 if _newclass:setup_particle = staticmethod(setup_particle)
7664 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
7665 def get_is_setup(*args):
7667 get_is_setup(_ParticleAdaptor p) -> bool
7668 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7670 return _IMP_atom.Molecule_get_is_setup(*args)
7672 if _newclass:get_is_setup = staticmethod(get_is_setup)
7673 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
7674 def add_attribute(self, *args):
7676 add_attribute(Molecule self, FloatKey k, IMP::Float v, bool opt)
7677 add_attribute(Molecule self, FloatKey a0, IMP::Float a1)
7678 add_attribute(Molecule self, IntKey a0, IMP::Int a1)
7679 add_attribute(Molecule self, StringKey a0, IMP::String a1)
7680 add_attribute(Molecule self, ParticleIndexKey a0, Particle a1)
7681 add_attribute(Molecule self, ObjectKey a0, Object a1)
7683 return _IMP_atom.Molecule_add_attribute(self, *args)
7685 def get_value(self, *args):
7687 get_value(Molecule self, FloatKey a0) -> IMP::Float
7688 get_value(Molecule self, IntKey a0) -> IMP::Int
7689 get_value(Molecule self, StringKey a0) -> IMP::String
7690 get_value(Molecule self, ParticleIndexKey a0) -> Particle
7691 get_value(Molecule self, ObjectKey a0) -> Object
7693 return _IMP_atom.Molecule_get_value(self, *args)
7695 def set_value(self, *args):
7697 set_value(Molecule self, FloatKey a0, IMP::Float a1)
7698 set_value(Molecule self, IntKey a0, IMP::Int a1)
7699 set_value(Molecule self, StringKey a0, IMP::String a1)
7700 set_value(Molecule self, ParticleIndexKey a0, Particle a1)
7701 set_value(Molecule self, ObjectKey a0, Object a1)
7703 return _IMP_atom.Molecule_set_value(self, *args)
7705 def remove_attribute(self, *args):
7707 remove_attribute(Molecule self, FloatKey a0)
7708 remove_attribute(Molecule self, IntKey a0)
7709 remove_attribute(Molecule self, StringKey a0)
7710 remove_attribute(Molecule self, ParticleIndexKey a0)
7711 remove_attribute(Molecule self, ObjectKey a0)
7713 return _IMP_atom.Molecule_remove_attribute(self, *args)
7715 def has_attribute(self, *args):
7717 has_attribute(Molecule self, FloatKey a0) -> bool
7718 has_attribute(Molecule self, IntKey a0) -> bool
7719 has_attribute(Molecule self, StringKey a0) -> bool
7720 has_attribute(Molecule self, ParticleIndexKey a0) -> bool
7721 has_attribute(Molecule self, ObjectKey a0) -> bool
7723 return _IMP_atom.Molecule_has_attribute(self, *args)
7725 def get_derivative(self, *args):
7726 """get_derivative(Molecule self, FloatKey a0) -> double"""
7727 return _IMP_atom.Molecule_get_derivative(self, *args)
7730 """get_name(Molecule self) -> std::string"""
7731 return _IMP_atom.Molecule_get_name(self)
7733 def clear_caches(self):
7734 """clear_caches(Molecule self)"""
7735 return _IMP_atom.Molecule_clear_caches(self)
7737 def set_name(self, *args):
7738 """set_name(Molecule self, std::string a0)"""
7739 return _IMP_atom.Molecule_set_name(self, *args)
7742 """set_check_level(Molecule self, IMP::base::CheckLevel a0)"""
7743 return _IMP_atom.Molecule_set_check_level(self, *args)
7745 def add_to_derivative(self, *args):
7746 """add_to_derivative(Molecule self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7747 return _IMP_atom.Molecule_add_to_derivative(self, *args)
7749 def set_is_optimized(self, *args):
7750 """set_is_optimized(Molecule self, FloatKey a0, bool a1)"""
7751 return _IMP_atom.Molecule_set_is_optimized(self, *args)
7753 def get_is_optimized(self, *args):
7754 """get_is_optimized(Molecule self, FloatKey a0) -> bool"""
7755 return _IMP_atom.Molecule_get_is_optimized(self, *args)
7758 """get_check_level(Molecule self) -> IMP::base::CheckLevel"""
7759 return _IMP_atom.Molecule_get_check_level(self)
7761 def __eq__(self, *args):
7763 __eq__(Molecule self, Molecule o) -> bool
7764 __eq__(Molecule self, Particle d) -> bool
7766 return _IMP_atom.Molecule___eq__(self, *args)
7768 def __ne__(self, *args):
7770 __ne__(Molecule self, Molecule o) -> bool
7771 __ne__(Molecule self, Particle d) -> bool
7773 return _IMP_atom.Molecule___ne__(self, *args)
7775 def __le__(self, *args):
7777 __le__(Molecule self, Molecule o) -> bool
7778 __le__(Molecule self, Particle d) -> bool
7780 return _IMP_atom.Molecule___le__(self, *args)
7782 def __lt__(self, *args):
7784 __lt__(Molecule self, Molecule o) -> bool
7785 __lt__(Molecule self, Particle d) -> bool
7787 return _IMP_atom.Molecule___lt__(self, *args)
7789 def __ge__(self, *args):
7791 __ge__(Molecule self, Molecule o) -> bool
7792 __ge__(Molecule self, Particle d) -> bool
7794 return _IMP_atom.Molecule___ge__(self, *args)
7796 def __gt__(self, *args):
7798 __gt__(Molecule self, Molecule o) -> bool
7799 __gt__(Molecule self, Particle d) -> bool
7801 return _IMP_atom.Molecule___gt__(self, *args)
7804 """__str__(Molecule self) -> std::string"""
7805 return _IMP_atom.Molecule___str__(self)
7808 """__repr__(Molecule self) -> std::string"""
7809 return _IMP_atom.Molecule___repr__(self)
7811 __swig_destroy__ = _IMP_atom.delete_Molecule
7812 __del__ =
lambda self :
None;
7813 Molecule_swigregister = _IMP_atom.Molecule_swigregister
7814 Molecule_swigregister(Molecule)
7816 def Molecule_setup_particle(*args):
7818 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Molecule
7819 setup_particle(_ParticleAdaptor decorator) -> Molecule
7820 setup_particle(Model m, IMP::kernel::ParticleIndex pi, Molecule other) -> Molecule
7821 Molecule_setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
7823 return _IMP_atom.Molecule_setup_particle(*args)
7825 def Molecule_get_is_setup(*args):
7827 get_is_setup(_ParticleAdaptor p) -> bool
7828 Molecule_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7830 return _IMP_atom.Molecule_get_is_setup(*args)
7834 """get_molecule_name(Hierarchy h) -> std::string"""
7835 return _IMP_atom.get_molecule_name(*args)
7836 class Copy(Molecule):
7837 """Proxy of C++ IMP::atom::Copy class"""
7838 __swig_setmethods__ = {}
7839 for _s
in [Molecule]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
7840 __setattr__ =
lambda self, name, value: _swig_setattr(self, Copy, name, value)
7841 __swig_getmethods__ = {}
7842 for _s
in [Molecule]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
7843 __getattr__ =
lambda self, name: _swig_getattr(self, Copy, name)
7844 def get_copy_index_key():
7845 """get_copy_index_key() -> IntKey"""
7846 return _IMP_atom.Copy_get_copy_index_key()
7848 if _newclass:get_copy_index_key = staticmethod(get_copy_index_key)
7849 __swig_getmethods__[
"get_copy_index_key"] =
lambda x: get_copy_index_key
7850 def __init__(self, *args):
7852 __init__(IMP::atom::Copy self) -> Copy
7853 __init__(IMP::atom::Copy self, Model m, ::IMP::kernel::ParticleIndex id) -> Copy
7854 __init__(IMP::atom::Copy self, _ParticleAdaptor d) -> Copy
7856 this = _IMP_atom.new_Copy(*args)
7857 try: self.this.append(this)
7858 except: self.this = this
7859 def show(self, *args):
7861 show(Copy self, _ostream out=std::cout)
7864 return _IMP_atom.Copy_show(self, *args)
7866 def setup_particle(*args):
7868 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Int number) -> Copy
7869 setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
7871 return _IMP_atom.Copy_setup_particle(*args)
7873 if _newclass:setup_particle = staticmethod(setup_particle)
7874 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
7875 def get_is_setup(*args):
7877 get_is_setup(_ParticleAdaptor p) -> bool
7878 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
7880 return _IMP_atom.Copy_get_is_setup(*args)
7882 if _newclass:get_is_setup = staticmethod(get_is_setup)
7883 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
7885 """get_copy_index(Copy self) -> int"""
7886 return _IMP_atom.Copy_get_copy_index(self)
7888 def add_attribute(self, *args):
7890 add_attribute(Copy self, FloatKey k, IMP::Float v, bool opt)
7891 add_attribute(Copy self, FloatKey a0, IMP::Float a1)
7892 add_attribute(Copy self, IntKey a0, IMP::Int a1)
7893 add_attribute(Copy self, StringKey a0, IMP::String a1)
7894 add_attribute(Copy self, ParticleIndexKey a0, Particle a1)
7895 add_attribute(Copy self, ObjectKey a0, Object a1)
7897 return _IMP_atom.Copy_add_attribute(self, *args)
7899 def get_value(self, *args):
7901 get_value(Copy self, FloatKey a0) -> IMP::Float
7902 get_value(Copy self, IntKey a0) -> IMP::Int
7903 get_value(Copy self, StringKey a0) -> IMP::String
7904 get_value(Copy self, ParticleIndexKey a0) -> Particle
7905 get_value(Copy self, ObjectKey a0) -> Object
7907 return _IMP_atom.Copy_get_value(self, *args)
7909 def set_value(self, *args):
7911 set_value(Copy self, FloatKey a0, IMP::Float a1)
7912 set_value(Copy self, IntKey a0, IMP::Int a1)
7913 set_value(Copy self, StringKey a0, IMP::String a1)
7914 set_value(Copy self, ParticleIndexKey a0, Particle a1)
7915 set_value(Copy self, ObjectKey a0, Object a1)
7917 return _IMP_atom.Copy_set_value(self, *args)
7919 def remove_attribute(self, *args):
7921 remove_attribute(Copy self, FloatKey a0)
7922 remove_attribute(Copy self, IntKey a0)
7923 remove_attribute(Copy self, StringKey a0)
7924 remove_attribute(Copy self, ParticleIndexKey a0)
7925 remove_attribute(Copy self, ObjectKey a0)
7927 return _IMP_atom.Copy_remove_attribute(self, *args)
7929 def has_attribute(self, *args):
7931 has_attribute(Copy self, FloatKey a0) -> bool
7932 has_attribute(Copy self, IntKey a0) -> bool
7933 has_attribute(Copy self, StringKey a0) -> bool
7934 has_attribute(Copy self, ParticleIndexKey a0) -> bool
7935 has_attribute(Copy self, ObjectKey a0) -> bool
7937 return _IMP_atom.Copy_has_attribute(self, *args)
7939 def get_derivative(self, *args):
7940 """get_derivative(Copy self, FloatKey a0) -> double"""
7941 return _IMP_atom.Copy_get_derivative(self, *args)
7944 """get_name(Copy self) -> std::string"""
7945 return _IMP_atom.Copy_get_name(self)
7947 def clear_caches(self):
7948 """clear_caches(Copy self)"""
7949 return _IMP_atom.Copy_clear_caches(self)
7951 def set_name(self, *args):
7952 """set_name(Copy self, std::string a0)"""
7953 return _IMP_atom.Copy_set_name(self, *args)
7956 """set_check_level(Copy self, IMP::base::CheckLevel a0)"""
7957 return _IMP_atom.Copy_set_check_level(self, *args)
7959 def add_to_derivative(self, *args):
7960 """add_to_derivative(Copy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7961 return _IMP_atom.Copy_add_to_derivative(self, *args)
7963 def set_is_optimized(self, *args):
7964 """set_is_optimized(Copy self, FloatKey a0, bool a1)"""
7965 return _IMP_atom.Copy_set_is_optimized(self, *args)
7967 def get_is_optimized(self, *args):
7968 """get_is_optimized(Copy self, FloatKey a0) -> bool"""
7969 return _IMP_atom.Copy_get_is_optimized(self, *args)
7972 """get_check_level(Copy self) -> IMP::base::CheckLevel"""
7973 return _IMP_atom.Copy_get_check_level(self)
7975 def __eq__(self, *args):
7977 __eq__(Copy self, Copy o) -> bool
7978 __eq__(Copy self, Particle d) -> bool
7980 return _IMP_atom.Copy___eq__(self, *args)
7982 def __ne__(self, *args):
7984 __ne__(Copy self, Copy o) -> bool
7985 __ne__(Copy self, Particle d) -> bool
7987 return _IMP_atom.Copy___ne__(self, *args)
7989 def __le__(self, *args):
7991 __le__(Copy self, Copy o) -> bool
7992 __le__(Copy self, Particle d) -> bool
7994 return _IMP_atom.Copy___le__(self, *args)
7996 def __lt__(self, *args):
7998 __lt__(Copy self, Copy o) -> bool
7999 __lt__(Copy self, Particle d) -> bool
8001 return _IMP_atom.Copy___lt__(self, *args)
8003 def __ge__(self, *args):
8005 __ge__(Copy self, Copy o) -> bool
8006 __ge__(Copy self, Particle d) -> bool
8008 return _IMP_atom.Copy___ge__(self, *args)
8010 def __gt__(self, *args):
8012 __gt__(Copy self, Copy o) -> bool
8013 __gt__(Copy self, Particle d) -> bool
8015 return _IMP_atom.Copy___gt__(self, *args)
8018 """__str__(Copy self) -> std::string"""
8019 return _IMP_atom.Copy___str__(self)
8022 """__repr__(Copy self) -> std::string"""
8023 return _IMP_atom.Copy___repr__(self)
8025 __swig_destroy__ = _IMP_atom.delete_Copy
8026 __del__ =
lambda self :
None;
8027 Copy_swigregister = _IMP_atom.Copy_swigregister
8028 Copy_swigregister(Copy)
8030 def Copy_get_copy_index_key():
8031 """Copy_get_copy_index_key() -> IntKey"""
8032 return _IMP_atom.Copy_get_copy_index_key()
8034 def Copy_setup_particle(*args):
8036 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::Int number) -> Copy
8037 Copy_setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
8039 return _IMP_atom.Copy_setup_particle(*args)
8041 def Copy_get_is_setup(*args):
8043 get_is_setup(_ParticleAdaptor p) -> bool
8044 Copy_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
8046 return _IMP_atom.Copy_get_is_setup(*args)
8049 def __lshift__(*args):
8051 __lshift__(_ostream out, Bonded n) -> _ostream
8052 __lshift__(_ostream out, Bond n) -> _ostream
8053 __lshift__(_ostream out, Hierarchy n) -> _ostream
8054 __lshift__(_ostream out, Angle n) -> _ostream
8055 __lshift__(_ostream out, Dihedral n) -> _ostream
8056 __lshift__(_ostream out, CenterOfMass n) -> _ostream
8057 __lshift__(_ostream out, Diffusion n) -> _ostream
8058 __lshift__(_ostream out, RigidBodyDiffusion n) -> _ostream
8059 __lshift__(_ostream out, Chain n) -> _ostream
8060 __lshift__(_ostream out, Charged n) -> _ostream
8061 __lshift__(_ostream out, Domain n) -> _ostream
8062 __lshift__(_ostream out, LennardJones n) -> _ostream
8063 __lshift__(_ostream out, Fragment n) -> _ostream
8064 __lshift__(_ostream out, SecondaryStructureResidue n) -> _ostream
8065 __lshift__(_ostream out, Atom n) -> _ostream
8066 __lshift__(_ostream out, Residue n) -> _ostream
8067 __lshift__(_ostream out, Representation n) -> _ostream
8068 __lshift__(_ostream out, State n) -> _ostream
8069 __lshift__(_ostream out, Molecule n) -> _ostream
8070 __lshift__(_ostream out, Copy n) -> _ostream
8072 return _IMP_atom.__lshift__(*args)
8075 """get_copy_index(Hierarchy h) -> int"""
8076 return _IMP_atom.get_copy_index(*args)
8077 class Selection(IMP.kernel._ParticleIndexesAdaptor):
8078 """Proxy of C++ IMP::atom::Selection class"""
8079 __swig_setmethods__ = {}
8080 for _s
in [IMP.kernel._ParticleIndexesAdaptor]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8081 __setattr__ =
lambda self, name, value: _swig_setattr(self, Selection, name, value)
8082 __swig_getmethods__ = {}
8083 for _s
in [IMP.kernel._ParticleIndexesAdaptor]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8084 __getattr__ =
lambda self, name: _swig_getattr(self, Selection, name)
8085 NONE = _IMP_atom.Selection_NONE
8086 C = _IMP_atom.Selection_C
8087 N = _IMP_atom.Selection_N
8088 def __init__(self, *args):
8090 __init__(IMP::atom::Selection self) -> Selection
8091 __init__(IMP::atom::Selection self, Hierarchy h) -> Selection
8092 __init__(IMP::atom::Selection self, Particle h) -> Selection
8093 __init__(IMP::atom::Selection self, Model m, IMP::kernel::ParticleIndexes const & pis) -> Selection
8094 __init__(IMP::atom::Selection self, IMP::kernel::ParticlesTemp const & h) -> Selection
8096 this = _IMP_atom.new_Selection(*args)
8097 try: self.this.append(this)
8098 except: self.this = this
8100 """create_clone(Selection self) -> Selection"""
8101 return _IMP_atom.Selection_create_clone(self)
8103 def get_hierarchies(self):
8104 """get_hierarchies(Selection self) -> IMP::atom::Hierarchies"""
8105 return _IMP_atom.Selection_get_hierarchies(self)
8107 def set_molecules(self, *args):
8108 """set_molecules(Selection self, IMP::Strings mols)"""
8109 return _IMP_atom.Selection_set_molecules(self, *args)
8111 def set_resolution(self, *args):
8112 """set_resolution(Selection self, double r)"""
8113 return _IMP_atom.Selection_set_resolution(self, *args)
8115 def set_state_index(self, *args):
8116 """set_state_index(Selection self, int state)"""
8117 return _IMP_atom.Selection_set_state_index(self, *args)
8119 def set_state_indexes(self, *args):
8120 """set_state_indexes(Selection self, IMP::Ints states)"""
8121 return _IMP_atom.Selection_set_state_indexes(self, *args)
8123 def set_terminus(self, *args):
8124 """set_terminus(Selection self, IMP::atom::Selection::Terminus t)"""
8125 return _IMP_atom.Selection_set_terminus(self, *args)
8127 def set_chain_ids(self, *args):
8128 """set_chain_ids(Selection self, IMP::Strings chains)"""
8129 return _IMP_atom.Selection_set_chain_ids(self, *args)
8131 def set_chains(self, *args):
8132 """set_chains(Selection self, IMP::Strings chains)"""
8133 return _IMP_atom.Selection_set_chains(self, *args)
8135 def set_residue_indexes(self, *args):
8136 """set_residue_indexes(Selection self, IMP::Ints indexes)"""
8137 return _IMP_atom.Selection_set_residue_indexes(self, *args)
8139 def set_atom_types(self, *args):
8140 """set_atom_types(Selection self, IMP::atom::AtomTypes types)"""
8141 return _IMP_atom.Selection_set_atom_types(self, *args)
8143 def set_residue_types(self, *args):
8144 """set_residue_types(Selection self, IMP::atom::ResidueTypes types)"""
8145 return _IMP_atom.Selection_set_residue_types(self, *args)
8147 def set_domains(self, *args):
8148 """set_domains(Selection self, IMP::Strings names)"""
8149 return _IMP_atom.Selection_set_domains(self, *args)
8151 def set_molecule(self, *args):
8152 """set_molecule(Selection self, std::string mol)"""
8153 return _IMP_atom.Selection_set_molecule(self, *args)
8155 def set_chain_id(self, *args):
8156 """set_chain_id(Selection self, std::string c)"""
8157 return _IMP_atom.Selection_set_chain_id(self, *args)
8159 def set_chain(self, *args):
8160 """set_chain(Selection self, std::string c)"""
8161 return _IMP_atom.Selection_set_chain(self, *args)
8163 def set_residue_index(self, *args):
8164 """set_residue_index(Selection self, int i)"""
8165 return _IMP_atom.Selection_set_residue_index(self, *args)
8167 def set_atom_type(self, *args):
8168 """set_atom_type(Selection self, AtomType types)"""
8169 return _IMP_atom.Selection_set_atom_type(self, *args)
8171 def set_residue_type(self, *args):
8172 """set_residue_type(Selection self, ResidueType type)"""
8173 return _IMP_atom.Selection_set_residue_type(self, *args)
8175 def set_domain(self, *args):
8176 """set_domain(Selection self, std::string name)"""
8177 return _IMP_atom.Selection_set_domain(self, *args)
8179 def set_copy_index(self, *args):
8180 """set_copy_index(Selection self, unsigned int copy)"""
8181 return _IMP_atom.Selection_set_copy_index(self, *args)
8183 def set_copy_indexes(self, *args):
8184 """set_copy_indexes(Selection self, IMP::Ints copies)"""
8185 return _IMP_atom.Selection_set_copy_indexes(self, *args)
8187 def set_particle_type(self, *args):
8188 """set_particle_type(Selection self, ParticleType t)"""
8189 return _IMP_atom.Selection_set_particle_type(self, *args)
8191 def set_particle_types(self, *args):
8192 """set_particle_types(Selection self, IMP::core::ParticleTypes t)"""
8193 return _IMP_atom.Selection_set_particle_types(self, *args)
8195 def set_hierarchy_types(self, *args):
8196 """set_hierarchy_types(Selection self, IMP::Ints types)"""
8197 return _IMP_atom.Selection_set_hierarchy_types(self, *args)
8199 def set_intersection(self, *args):
8200 """set_intersection(Selection self, Selection s)"""
8201 return _IMP_atom.Selection_set_intersection(self, *args)
8203 def set_union(self, *args):
8204 """set_union(Selection self, Selection s)"""
8205 return _IMP_atom.Selection_set_union(self, *args)
8207 def set_symmetric_difference(self, *args):
8208 """set_symmetric_difference(Selection self, Selection s)"""
8209 return _IMP_atom.Selection_set_symmetric_difference(self, *args)
8211 def set_difference(self, *args):
8212 """set_difference(Selection self, Selection s)"""
8213 return _IMP_atom.Selection_set_difference(self, *args)
8215 def get_selected_particles(self):
8216 """get_selected_particles(Selection self) -> IMP::kernel::ParticlesTemp"""
8217 return _IMP_atom.Selection_get_selected_particles(self)
8219 def get_selected_particle_indexes(self):
8220 """get_selected_particle_indexes(Selection self) -> IMP::kernel::ParticleIndexes"""
8221 return _IMP_atom.Selection_get_selected_particle_indexes(self)
8223 def show(self, *args):
8225 show(Selection self, _ostream out=std::cout)
8226 show(Selection self)
8228 return _IMP_atom.Selection_show(self, *args)
8231 """__str__(Selection self) -> std::string"""
8232 return _IMP_atom.Selection___str__(self)
8235 """__repr__(Selection self) -> std::string"""
8236 return _IMP_atom.Selection___repr__(self)
8238 def __init__(self, hierarchy=None,
8239 hierarchies=
None, **params):
8240 if hierarchy
and hierarchies:
8241 raise RuntimeError(
"You can't pass both hierarchy and hierarchies to Selection")
8243 this = _IMP_atom.new_Selection(hierarchy)
8244 try: self.this.append(this)
8245 except: self.this = this
8247 this = _IMP_atom.new_Selection(hierarchies)
8248 try: self.this.append(this)
8249 except: self.this = this
8250 for k
in params.keys():
8251 eval(
"self.set_%s(params[k])"%k)
8254 news = self.create_clone()
8255 news.union_update(s)
8257 def intersection(self, s):
8258 news = self.create_clone()
8259 news.intersection_update(s)
8261 def symmetric_difference(self, s):
8262 news = self.create_clone()
8263 news.symmetric_difference_update(s)
8265 def difference(self, s):
8266 news = self.create_clone()
8267 news.difference_update(s)
8269 def union_update(self, s):
8272 def intersection_update(self, s):
8273 self.set_intersection(s)
8275 def symmetric_difference_update(self, s):
8276 self.set_symmetric_difference(s)
8278 def difference_update(self, s):
8279 self.set_difference(s)
8282 __and__ = intersection
8283 __xor__ = symmetric_difference
8284 __sub__ = difference
8285 __ior__ = union_update
8286 __iand__ = intersection_update
8287 __ixor__ = symmetric_difference_update
8288 __isub__ = difference_update
8290 __swig_destroy__ = _IMP_atom.delete_Selection
8291 __del__ =
lambda self :
None;
8292 Selection_swigregister = _IMP_atom.Selection_swigregister
8293 Selection_swigregister(Selection)
8298 create_distance_restraint(Selection n0, Selection n1, double x0, double k, std::string name="Distance%1%") -> Restraint
8299 create_distance_restraint(Selection n0, Selection n1, double x0, double k) -> Restraint
8301 return _IMP_atom.create_distance_restraint(*args)
8305 create_connectivity_restraint(IMP::atom::Selections const & s, double k, std::string name="Connectivity%1%") -> Restraint
8306 create_connectivity_restraint(IMP::atom::Selections const & s, double k) -> Restraint
8307 create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k, std::string name="Connectivity%1%") -> Restraint
8308 create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k) -> Restraint
8310 return _IMP_atom.create_connectivity_restraint(*args)
8314 create_internal_connectivity_restraint(Selection s, double k, std::string name="Connectivity%1%") -> Restraint
8315 create_internal_connectivity_restraint(Selection s, double k) -> Restraint
8316 create_internal_connectivity_restraint(Selection s, double x0, double k, std::string name="Connectivity%1%") -> Restraint
8317 create_internal_connectivity_restraint(Selection s, double x0, double k) -> Restraint
8319 return _IMP_atom.create_internal_connectivity_restraint(*args)
8323 create_cover(Selection s, std::string name=std::string()) -> XYZR
8324 create_cover(Selection s) -> XYZR
8326 return _IMP_atom.create_cover(*args)
8330 get_mass(ResidueType c) -> double
8331 get_mass(Selection s) -> double
8333 return _IMP_atom.get_mass(*args)
8336 """get_volume(Selection s) -> double"""
8337 return _IMP_atom.get_volume(*args)
8340 """get_surface_area(Selection s) -> double"""
8341 return _IMP_atom.get_surface_area(*args)
8345 get_leaves(Hierarchy h) -> IMP::atom::Hierarchies
8346 get_leaves(IMP::atom::Hierarchies const & h) -> IMP::atom::Hierarchies
8347 get_leaves(Selection h) -> IMP::atom::Hierarchies
8349 return _IMP_atom.get_leaves(*args)
8351 """Proxy of C++ IMP::atom::SelectionGeometry class"""
8352 __swig_setmethods__ = {}
8353 for _s
in [
IMP.display.Geometry]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8354 __setattr__ =
lambda self, name, value: _swig_setattr(self, SelectionGeometry, name, value)
8355 __swig_getmethods__ = {}
8356 for _s
in [
IMP.display.Geometry]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8357 __getattr__ =
lambda self, name: _swig_getattr(self, SelectionGeometry, name)
8358 def __init__(self, *args):
8360 __init__(IMP::atom::SelectionGeometry self, Selection d, std::string name="Selection") -> SelectionGeometry
8361 __init__(IMP::atom::SelectionGeometry self, Selection d) -> SelectionGeometry
8363 this = _IMP_atom.new_SelectionGeometry(*args)
8364 try: self.this.append(this)
8365 except: self.this = this
8366 def get_version_info(self):
8367 """get_version_info(SelectionGeometry self) -> VersionInfo"""
8368 return _IMP_atom.SelectionGeometry_get_version_info(self)
8371 """__str__(SelectionGeometry self) -> std::string"""
8372 return _IMP_atom.SelectionGeometry___str__(self)
8375 """__repr__(SelectionGeometry self) -> std::string"""
8376 return _IMP_atom.SelectionGeometry___repr__(self)
8379 return _object_cast_to_SelectionGeometry(o)
8380 get_from = staticmethod(get_from)
8382 SelectionGeometry_swigregister = _IMP_atom.SelectionGeometry_swigregister
8383 SelectionGeometry_swigregister(SelectionGeometry)
8388 get_rmsd_transforming_first(Transformation3D tr, IMP::core::XYZs const & s0, IMP::core::XYZs const & s1) -> double
8389 get_rmsd_transforming_first(Transformation3D tr, Selection s0, Selection s1) -> double
8391 return _IMP_atom.get_rmsd_transforming_first(*args)
8395 get_rmsd(IMP::core::XYZs const & s0, IMP::core::XYZs const & s1) -> double
8396 get_rmsd(Selection s0, Selection s1) -> double
8397 get_rmsd(Selection s0, Selection s1, Transformation3D tr_for_second) -> double
8398 get_rmsd(IMP::algebra::Vector3Ds const & s0, IMP::algebra::Vector3Ds const & s1, Transformation3D tr_for_second) -> double
8399 get_rmsd(IMP::core::XYZs const & s0, IMP::core::XYZs const & s1, Transformation3D tr_for_second) -> double
8401 return _IMP_atom.get_rmsd(*args)
8404 """get_placement_score(IMP::core::XYZs const & source, IMP::core::XYZs const & target) -> IMP::FloatPair"""
8405 return _IMP_atom.get_placement_score(*args)
8409 get_component_placement_score(IMP::core::XYZs const & ref1, IMP::core::XYZs const & ref2, IMP::core::XYZs const & mdl1,
8410 IMP::core::XYZs const & mdl2) -> IMP::FloatPair
8412 return _IMP_atom.get_component_placement_score(*args)
8416 get_pairwise_rmsd_score(IMP::core::XYZs const & ref1, IMP::core::XYZs const & ref2, IMP::core::XYZs const & mdl1,
8417 IMP::core::XYZs const & mdl2) -> double
8419 return _IMP_atom.get_pairwise_rmsd_score(*args)
8423 get_radius_of_gyration(Selection s) -> double
8424 get_radius_of_gyration(IMP::kernel::ParticlesTemp const & ps) -> double
8426 return _IMP_atom.get_radius_of_gyration(*args)
8428 """Proxy of C++ IMP::atom::ForceFieldParameters class"""
8429 __swig_setmethods__ = {}
8430 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8431 __setattr__ =
lambda self, name, value: _swig_setattr(self, ForceFieldParameters, name, value)
8432 __swig_getmethods__ = {}
8433 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8434 __getattr__ =
lambda self, name: _swig_getattr(self, ForceFieldParameters, name)
8436 """__init__(IMP::atom::ForceFieldParameters self) -> ForceFieldParameters"""
8437 this = _IMP_atom.new_ForceFieldParameters()
8438 try: self.this.append(this)
8439 except: self.this = this
8440 def get_radius(self, *args):
8441 """get_radius(ForceFieldParameters self, Atom atom) -> IMP::Float"""
8442 return _IMP_atom.ForceFieldParameters_get_radius(self, *args)
8444 def get_epsilon(self, *args):
8445 """get_epsilon(ForceFieldParameters self, Atom atom) -> IMP::Float"""
8446 return _IMP_atom.ForceFieldParameters_get_epsilon(self, *args)
8450 add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0, FloatKey radius_key=FloatKey("radius"))
8451 add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0)
8452 add_radii(ForceFieldParameters self, Hierarchy mhd)
8454 return _IMP_atom.ForceFieldParameters_add_radii(self, *args)
8456 def add_well_depths(self, *args):
8457 """add_well_depths(ForceFieldParameters self, Hierarchy mhd)"""
8458 return _IMP_atom.ForceFieldParameters_add_well_depths(self, *args)
8461 """add_bonds(ForceFieldParameters self, Hierarchy mhd)"""
8462 return _IMP_atom.ForceFieldParameters_add_bonds(self, *args)
8464 __swig_destroy__ = _IMP_atom.delete_ForceFieldParameters
8465 __del__ =
lambda self :
None;
8467 """__str__(ForceFieldParameters self) -> std::string"""
8468 return _IMP_atom.ForceFieldParameters___str__(self)
8471 """__repr__(ForceFieldParameters self) -> std::string"""
8472 return _IMP_atom.ForceFieldParameters___repr__(self)
8475 return _object_cast_to_ForceFieldParameters(o)
8476 get_from = staticmethod(get_from)
8478 ForceFieldParameters_swigregister = _IMP_atom.ForceFieldParameters_swigregister
8479 ForceFieldParameters_swigregister(ForceFieldParameters)
8481 class CHARMMAtomTopology(_object):
8482 """Proxy of C++ IMP::atom::CHARMMAtomTopology class"""
8483 __swig_setmethods__ = {}
8484 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMAtomTopology, name, value)
8485 __swig_getmethods__ = {}
8486 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMAtomTopology, name)
8487 def __init__(self, *args):
8489 __init__(IMP::atom::CHARMMAtomTopology self, std::string name) -> CHARMMAtomTopology
8490 __init__(IMP::atom::CHARMMAtomTopology self, std::string name, CHARMMAtomTopology other) -> CHARMMAtomTopology
8492 this = _IMP_atom.new_CHARMMAtomTopology(*args)
8493 try: self.this.append(this)
8494 except: self.this = this
8496 """get_name(CHARMMAtomTopology self) -> std::string"""
8497 return _IMP_atom.CHARMMAtomTopology_get_name(self)
8499 def get_charmm_type(self):
8500 """get_charmm_type(CHARMMAtomTopology self) -> std::string"""
8501 return _IMP_atom.CHARMMAtomTopology_get_charmm_type(self)
8503 def get_charge(self):
8504 """get_charge(CHARMMAtomTopology self) -> double"""
8505 return _IMP_atom.CHARMMAtomTopology_get_charge(self)
8507 def set_charmm_type(self, *args):
8508 """set_charmm_type(CHARMMAtomTopology self, std::string charmm_type)"""
8509 return _IMP_atom.CHARMMAtomTopology_set_charmm_type(self, *args)
8511 def set_charge(self, *args):
8512 """set_charge(CHARMMAtomTopology self, double charge)"""
8513 return _IMP_atom.CHARMMAtomTopology_set_charge(self, *args)
8515 def show(self, *args):
8517 show(CHARMMAtomTopology self, _ostream out=std::cout)
8518 show(CHARMMAtomTopology self)
8520 return _IMP_atom.CHARMMAtomTopology_show(self, *args)
8523 """__str__(CHARMMAtomTopology self) -> std::string"""
8524 return _IMP_atom.CHARMMAtomTopology___str__(self)
8527 """__repr__(CHARMMAtomTopology self) -> std::string"""
8528 return _IMP_atom.CHARMMAtomTopology___repr__(self)
8530 __swig_destroy__ = _IMP_atom.delete_CHARMMAtomTopology
8531 __del__ =
lambda self :
None;
8532 CHARMMAtomTopology_swigregister = _IMP_atom.CHARMMAtomTopology_swigregister
8533 CHARMMAtomTopology_swigregister(CHARMMAtomTopology)
8535 class CHARMMBondEndpoint(_object):
8536 """Proxy of C++ IMP::atom::CHARMMBondEndpoint class"""
8537 __swig_setmethods__ = {}
8538 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMBondEndpoint, name, value)
8539 __swig_getmethods__ = {}
8540 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMBondEndpoint, name)
8541 def __init__(self, *args):
8543 __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name, CHARMMResidueTopology residue=None) -> CHARMMBondEndpoint
8544 __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name) -> CHARMMBondEndpoint
8546 this = _IMP_atom.new_CHARMMBondEndpoint(*args)
8547 try: self.this.append(this)
8548 except: self.this = this
8549 def get_atom_name(self):
8550 """get_atom_name(CHARMMBondEndpoint self) -> std::string"""
8551 return _IMP_atom.CHARMMBondEndpoint_get_atom_name(self)
8555 get_atom(CHARMMBondEndpoint self, CHARMMResidueTopology current_residue, CHARMMResidueTopology previous_residue, CHARMMResidueTopology next_residue,
8556 std::map< IMP::atom::CHARMMResidueTopology const *,IMP::atom::Hierarchy > const & resmap) -> Atom
8558 return _IMP_atom.CHARMMBondEndpoint_get_atom(self, *args)
8560 def show(self, *args):
8562 show(CHARMMBondEndpoint self, _ostream out=std::cout)
8563 show(CHARMMBondEndpoint self)
8565 return _IMP_atom.CHARMMBondEndpoint_show(self, *args)
8568 """__str__(CHARMMBondEndpoint self) -> std::string"""
8569 return _IMP_atom.CHARMMBondEndpoint___str__(self)
8572 """__repr__(CHARMMBondEndpoint self) -> std::string"""
8573 return _IMP_atom.CHARMMBondEndpoint___repr__(self)
8575 __swig_destroy__ = _IMP_atom.delete_CHARMMBondEndpoint
8576 __del__ =
lambda self :
None;
8577 CHARMMBondEndpoint_swigregister = _IMP_atom.CHARMMBondEndpoint_swigregister
8578 CHARMMBondEndpoint_swigregister(CHARMMBondEndpoint)
8580 class CHARMMDihedral(_object):
8581 """Proxy of C++ IMP::atom::CHARMMConnection<(4)> class"""
8582 __swig_setmethods__ = {}
8583 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMDihedral, name, value)
8584 __swig_getmethods__ = {}
8585 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMDihedral, name)
8586 __repr__ = _swig_repr
8587 def __init__(self, *args):
8588 """__init__(IMP::atom::CHARMMConnection<(4)> self, IMP::Strings const & atoms) -> CHARMMDihedral"""
8589 this = _IMP_atom.new_CHARMMDihedral(*args)
8590 try: self.this.append(this)
8591 except: self.this = this
8592 def get_endpoint(self, *args):
8593 """get_endpoint(CHARMMDihedral self, unsigned int i) -> CHARMMBondEndpoint"""
8594 return _IMP_atom.CHARMMDihedral_get_endpoint(self, *args)
8596 def get_contains_atom(self, *args):
8597 """get_contains_atom(CHARMMDihedral self, std::string name) -> bool"""
8598 return _IMP_atom.CHARMMDihedral_get_contains_atom(self, *args)
8600 def show(self, *args):
8602 show(CHARMMDihedral self, _ostream out=std::cout)
8603 show(CHARMMDihedral self)
8605 return _IMP_atom.CHARMMDihedral_show(self, *args)
8607 __swig_destroy__ = _IMP_atom.delete_CHARMMDihedral
8608 __del__ =
lambda self :
None;
8609 CHARMMDihedral_swigregister = _IMP_atom.CHARMMDihedral_swigregister
8610 CHARMMDihedral_swigregister(CHARMMDihedral)
8612 class CHARMMInternalCoordinate(CHARMMDihedral):
8613 """Proxy of C++ IMP::atom::CHARMMInternalCoordinate class"""
8614 __swig_setmethods__ = {}
8615 for _s
in [CHARMMDihedral]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8616 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMInternalCoordinate, name, value)
8617 __swig_getmethods__ = {}
8618 for _s
in [CHARMMDihedral]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8619 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMInternalCoordinate, name)
8620 def __init__(self, *args):
8622 __init__(IMP::atom::CHARMMInternalCoordinate self, IMP::Strings const & atoms, float first_distance, float first_angle, float dihedral,
8623 float second_angle, float second_distance, bool improper) -> CHARMMInternalCoordinate
8624 __init__(IMP::atom::CHARMMInternalCoordinate self, IMP::base::Vector< IMP::atom::CHARMMBondEndpoint > const endpoints, float first_distance,
8625 float first_angle, float dihedral, float second_angle, float second_distance,
8626 bool improper) -> CHARMMInternalCoordinate
8628 this = _IMP_atom.new_CHARMMInternalCoordinate(*args)
8629 try: self.this.append(this)
8630 except: self.this = this
8631 def get_first_distance(self):
8632 """get_first_distance(CHARMMInternalCoordinate self) -> float"""
8633 return _IMP_atom.CHARMMInternalCoordinate_get_first_distance(self)
8635 def get_second_distance(self):
8636 """get_second_distance(CHARMMInternalCoordinate self) -> float"""
8637 return _IMP_atom.CHARMMInternalCoordinate_get_second_distance(self)
8639 def get_first_angle(self):
8640 """get_first_angle(CHARMMInternalCoordinate self) -> float"""
8641 return _IMP_atom.CHARMMInternalCoordinate_get_first_angle(self)
8643 def get_second_angle(self):
8644 """get_second_angle(CHARMMInternalCoordinate self) -> float"""
8645 return _IMP_atom.CHARMMInternalCoordinate_get_second_angle(self)
8648 """get_dihedral(CHARMMInternalCoordinate self) -> float"""
8649 return _IMP_atom.CHARMMInternalCoordinate_get_dihedral(self)
8651 def get_improper(self):
8652 """get_improper(CHARMMInternalCoordinate self) -> bool"""
8653 return _IMP_atom.CHARMMInternalCoordinate_get_improper(self)
8655 def show(self, *args):
8657 show(CHARMMInternalCoordinate self, _ostream out=std::cout)
8658 show(CHARMMInternalCoordinate self)
8660 return _IMP_atom.CHARMMInternalCoordinate_show(self, *args)
8663 """__str__(CHARMMInternalCoordinate self) -> std::string"""
8664 return _IMP_atom.CHARMMInternalCoordinate___str__(self)
8667 """__repr__(CHARMMInternalCoordinate self) -> std::string"""
8668 return _IMP_atom.CHARMMInternalCoordinate___repr__(self)
8670 __swig_destroy__ = _IMP_atom.delete_CHARMMInternalCoordinate
8671 __del__ =
lambda self :
None;
8672 CHARMMInternalCoordinate_swigregister = _IMP_atom.CHARMMInternalCoordinate_swigregister
8673 CHARMMInternalCoordinate_swigregister(CHARMMInternalCoordinate)
8676 """Proxy of C++ IMP::atom::CHARMMResidueTopologyBase class"""
8677 __swig_setmethods__ = {}
8678 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8679 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMResidueTopologyBase, name, value)
8680 __swig_getmethods__ = {}
8681 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8682 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMResidueTopologyBase, name)
8683 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined")
8685 """get_type(CHARMMResidueTopologyBase self) -> std::string"""
8686 return _IMP_atom.CHARMMResidueTopologyBase_get_type(self)
8688 def get_number_of_atoms(self):
8689 """get_number_of_atoms(CHARMMResidueTopologyBase self) -> unsigned int"""
8690 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_atoms(self)
8692 def add_atom(self, *args):
8693 """add_atom(CHARMMResidueTopologyBase self, CHARMMAtomTopology atom)"""
8694 return _IMP_atom.CHARMMResidueTopologyBase_add_atom(self, *args)
8698 get_atom(CHARMMResidueTopologyBase self, unsigned int i) -> CHARMMAtomTopology
8699 get_atom(CHARMMResidueTopologyBase self, AtomType type) -> CHARMMAtomTopology
8700 get_atom(CHARMMResidueTopologyBase self, std::string name) -> CHARMMAtomTopology
8702 return _IMP_atom.CHARMMResidueTopologyBase_get_atom(self, *args)
8704 def get_number_of_bonds(self):
8705 """get_number_of_bonds(CHARMMResidueTopologyBase self) -> unsigned int"""
8706 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_bonds(self)
8708 def add_bond(self, *args):
8709 """add_bond(CHARMMResidueTopologyBase self, IMP::atom::CHARMMBond const & bond)"""
8710 return _IMP_atom.CHARMMResidueTopologyBase_add_bond(self, *args)
8712 def get_number_of_angles(self):
8713 """get_number_of_angles(CHARMMResidueTopologyBase self) -> unsigned int"""
8714 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_angles(self)
8716 def add_angle(self, *args):
8717 """add_angle(CHARMMResidueTopologyBase self, IMP::atom::CHARMMAngle const & bond)"""
8718 return _IMP_atom.CHARMMResidueTopologyBase_add_angle(self, *args)
8720 def get_number_of_dihedrals(self):
8721 """get_number_of_dihedrals(CHARMMResidueTopologyBase self) -> unsigned int"""
8722 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_dihedrals(self)
8724 def add_dihedral(self, *args):
8725 """add_dihedral(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
8726 return _IMP_atom.CHARMMResidueTopologyBase_add_dihedral(self, *args)
8728 def get_number_of_impropers(self):
8729 """get_number_of_impropers(CHARMMResidueTopologyBase self) -> unsigned int"""
8730 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_impropers(self)
8732 def add_improper(self, *args):
8733 """add_improper(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
8734 return _IMP_atom.CHARMMResidueTopologyBase_add_improper(self, *args)
8736 def get_number_of_internal_coordinates(self):
8737 """get_number_of_internal_coordinates(CHARMMResidueTopologyBase self) -> unsigned int"""
8738 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_internal_coordinates(self)
8740 def add_internal_coordinate(self, *args):
8741 """add_internal_coordinate(CHARMMResidueTopologyBase self, CHARMMInternalCoordinate ic)"""
8742 return _IMP_atom.CHARMMResidueTopologyBase_add_internal_coordinate(self, *args)
8744 def get_internal_coordinate(self, *args):
8745 """get_internal_coordinate(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMInternalCoordinate"""
8746 return _IMP_atom.CHARMMResidueTopologyBase_get_internal_coordinate(self, *args)
8749 """get_bond(CHARMMResidueTopologyBase self, unsigned int index) -> IMP::atom::CHARMMBond const &"""
8750 return _IMP_atom.CHARMMResidueTopologyBase_get_bond(self, *args)
8752 def get_angle(self, *args):
8753 """get_angle(CHARMMResidueTopologyBase self, unsigned int index) -> IMP::atom::CHARMMAngle const &"""
8754 return _IMP_atom.CHARMMResidueTopologyBase_get_angle(self, *args)
8757 """get_dihedral(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
8758 return _IMP_atom.CHARMMResidueTopologyBase_get_dihedral(self, *args)
8760 def get_improper(self, *args):
8761 """get_improper(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
8762 return _IMP_atom.CHARMMResidueTopologyBase_get_improper(self, *args)
8764 def get_version_info(self):
8765 """get_version_info(CHARMMResidueTopologyBase self) -> VersionInfo"""
8766 return _IMP_atom.CHARMMResidueTopologyBase_get_version_info(self)
8769 """__str__(CHARMMResidueTopologyBase self) -> std::string"""
8770 return _IMP_atom.CHARMMResidueTopologyBase___str__(self)
8773 """__repr__(CHARMMResidueTopologyBase self) -> std::string"""
8774 return _IMP_atom.CHARMMResidueTopologyBase___repr__(self)
8777 return _object_cast_to_CHARMMResidueTopologyBase(o)
8778 get_from = staticmethod(get_from)
8780 CHARMMResidueTopologyBase_swigregister = _IMP_atom.CHARMMResidueTopologyBase_swigregister
8781 CHARMMResidueTopologyBase_swigregister(CHARMMResidueTopologyBase)
8783 class CHARMMIdealResidueTopology(CHARMMResidueTopologyBase):
8784 """Proxy of C++ IMP::atom::CHARMMIdealResidueTopology class"""
8785 __swig_setmethods__ = {}
8786 for _s
in [CHARMMResidueTopologyBase]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8787 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMIdealResidueTopology, name, value)
8788 __swig_getmethods__ = {}
8789 for _s
in [CHARMMResidueTopologyBase]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8790 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMIdealResidueTopology, name)
8791 def __init__(self, *args):
8793 __init__(IMP::atom::CHARMMIdealResidueTopology self, std::string type) -> CHARMMIdealResidueTopology
8794 __init__(IMP::atom::CHARMMIdealResidueTopology self, ResidueType type) -> CHARMMIdealResidueTopology
8796 this = _IMP_atom.new_CHARMMIdealResidueTopology(*args)
8797 try: self.this.append(this)
8798 except: self.this = this
8799 def remove_atom(self, *args):
8800 """remove_atom(CHARMMIdealResidueTopology self, std::string name)"""
8801 return _IMP_atom.CHARMMIdealResidueTopology_remove_atom(self, *args)
8803 def set_default_first_patch(self, *args):
8804 """set_default_first_patch(CHARMMIdealResidueTopology self, std::string patch)"""
8805 return _IMP_atom.CHARMMIdealResidueTopology_set_default_first_patch(self, *args)
8807 def set_default_last_patch(self, *args):
8808 """set_default_last_patch(CHARMMIdealResidueTopology self, std::string patch)"""
8809 return _IMP_atom.CHARMMIdealResidueTopology_set_default_last_patch(self, *args)
8811 def get_default_first_patch(self):
8812 """get_default_first_patch(CHARMMIdealResidueTopology self) -> std::string"""
8813 return _IMP_atom.CHARMMIdealResidueTopology_get_default_first_patch(self)
8815 def get_default_last_patch(self):
8816 """get_default_last_patch(CHARMMIdealResidueTopology self) -> std::string"""
8817 return _IMP_atom.CHARMMIdealResidueTopology_get_default_last_patch(self)
8820 """__str__(CHARMMIdealResidueTopology self) -> std::string"""
8821 return _IMP_atom.CHARMMIdealResidueTopology___str__(self)
8824 """__repr__(CHARMMIdealResidueTopology self) -> std::string"""
8825 return _IMP_atom.CHARMMIdealResidueTopology___repr__(self)
8828 return _object_cast_to_CHARMMIdealResidueTopology(o)
8829 get_from = staticmethod(get_from)
8831 CHARMMIdealResidueTopology_swigregister = _IMP_atom.CHARMMIdealResidueTopology_swigregister
8832 CHARMMIdealResidueTopology_swigregister(CHARMMIdealResidueTopology)
8834 class CHARMMPatch(CHARMMResidueTopologyBase):
8835 """Proxy of C++ IMP::atom::CHARMMPatch class"""
8836 __swig_setmethods__ = {}
8837 for _s
in [CHARMMResidueTopologyBase]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8838 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMPatch, name, value)
8839 __swig_getmethods__ = {}
8840 for _s
in [CHARMMResidueTopologyBase]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8841 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMPatch, name)
8842 def __init__(self, *args):
8843 """__init__(IMP::atom::CHARMMPatch self, std::string type) -> CHARMMPatch"""
8844 this = _IMP_atom.new_CHARMMPatch(*args)
8845 try: self.this.append(this)
8846 except: self.this = this
8847 def add_removed_atom(self, *args):
8848 """add_removed_atom(CHARMMPatch self, std::string name)"""
8849 return _IMP_atom.CHARMMPatch_add_removed_atom(self, *args)
8851 def get_number_of_removed_atoms(self):
8852 """get_number_of_removed_atoms(CHARMMPatch self) -> unsigned int"""
8853 return _IMP_atom.CHARMMPatch_get_number_of_removed_atoms(self)
8855 def get_removed_atom(self, *args):
8856 """get_removed_atom(CHARMMPatch self, unsigned int i) -> std::string"""
8857 return _IMP_atom.CHARMMPatch_get_removed_atom(self, *args)
8859 def apply(self, *args):
8861 apply(CHARMMPatch self, CHARMMResidueTopology res)
8862 apply(CHARMMPatch self, CHARMMResidueTopology res1, CHARMMResidueTopology res2)
8864 return _IMP_atom.CHARMMPatch_apply(self, *args)
8867 """__str__(CHARMMPatch self) -> std::string"""
8868 return _IMP_atom.CHARMMPatch___str__(self)
8871 """__repr__(CHARMMPatch self) -> std::string"""
8872 return _IMP_atom.CHARMMPatch___repr__(self)
8875 return _object_cast_to_CHARMMPatch(o)
8876 get_from = staticmethod(get_from)
8878 CHARMMPatch_swigregister = _IMP_atom.CHARMMPatch_swigregister
8879 CHARMMPatch_swigregister(CHARMMPatch)
8881 class CHARMMResidueTopology(CHARMMIdealResidueTopology):
8882 """Proxy of C++ IMP::atom::CHARMMResidueTopology class"""
8883 __swig_setmethods__ = {}
8884 for _s
in [CHARMMIdealResidueTopology]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8885 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMResidueTopology, name, value)
8886 __swig_getmethods__ = {}
8887 for _s
in [CHARMMIdealResidueTopology]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8888 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMResidueTopology, name)
8889 def __init__(self, *args):
8891 __init__(IMP::atom::CHARMMResidueTopology self, ResidueType type) -> CHARMMResidueTopology
8892 __init__(IMP::atom::CHARMMResidueTopology self, CHARMMIdealResidueTopology ideal) -> CHARMMResidueTopology
8894 this = _IMP_atom.new_CHARMMResidueTopology(*args)
8895 try: self.this.append(this)
8896 except: self.this = this
8897 def get_patched(self):
8898 """get_patched(CHARMMResidueTopology self) -> bool"""
8899 return _IMP_atom.CHARMMResidueTopology_get_patched(self)
8901 def set_patched(self, *args):
8902 """set_patched(CHARMMResidueTopology self, bool patched)"""
8903 return _IMP_atom.CHARMMResidueTopology_set_patched(self, *args)
8906 """__str__(CHARMMResidueTopology self) -> std::string"""
8907 return _IMP_atom.CHARMMResidueTopology___str__(self)
8910 """__repr__(CHARMMResidueTopology self) -> std::string"""
8911 return _IMP_atom.CHARMMResidueTopology___repr__(self)
8914 return _object_cast_to_CHARMMResidueTopology(o)
8915 get_from = staticmethod(get_from)
8917 CHARMMResidueTopology_swigregister = _IMP_atom.CHARMMResidueTopology_swigregister
8918 CHARMMResidueTopology_swigregister(CHARMMResidueTopology)
8920 class CHARMMAtom(Atom):
8921 """Proxy of C++ IMP::atom::CHARMMAtom class"""
8922 __swig_setmethods__ = {}
8923 for _s
in [Atom]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8924 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMAtom, name, value)
8925 __swig_getmethods__ = {}
8926 for _s
in [Atom]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8927 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMAtom, name)
8928 def __init__(self, *args):
8930 __init__(IMP::atom::CHARMMAtom self) -> CHARMMAtom
8931 __init__(IMP::atom::CHARMMAtom self, Model m, ::IMP::kernel::ParticleIndex id) -> CHARMMAtom
8932 __init__(IMP::atom::CHARMMAtom self, _ParticleAdaptor d) -> CHARMMAtom
8934 this = _IMP_atom.new_CHARMMAtom(*args)
8935 try: self.this.append(this)
8936 except: self.this = this
8937 def show(self, *args):
8939 show(CHARMMAtom self, _ostream out=std::cout)
8940 show(CHARMMAtom self)
8942 return _IMP_atom.CHARMMAtom_show(self, *args)
8944 def setup_particle(*args):
8946 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
8947 setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
8949 return _IMP_atom.CHARMMAtom_setup_particle(*args)
8951 if _newclass:setup_particle = staticmethod(setup_particle)
8952 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
8953 def get_charmm_type(self):
8954 """get_charmm_type(CHARMMAtom self) -> IMP::String"""
8955 return _IMP_atom.CHARMMAtom_get_charmm_type(self)
8957 def set_charmm_type(self, *args):
8958 """set_charmm_type(CHARMMAtom self, IMP::String t)"""
8959 return _IMP_atom.CHARMMAtom_set_charmm_type(self, *args)
8961 def get_is_setup(*args):
8963 get_is_setup(_ParticleAdaptor p) -> bool
8964 get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
8966 return _IMP_atom.CHARMMAtom_get_is_setup(*args)
8968 if _newclass:get_is_setup = staticmethod(get_is_setup)
8969 __swig_getmethods__[
"get_is_setup"] =
lambda x: get_is_setup
8970 def get_charmm_type_key():
8971 """get_charmm_type_key() -> StringKey"""
8972 return _IMP_atom.CHARMMAtom_get_charmm_type_key()
8974 if _newclass:get_charmm_type_key = staticmethod(get_charmm_type_key)
8975 __swig_getmethods__[
"get_charmm_type_key"] =
lambda x: get_charmm_type_key
8976 def add_attribute(self, *args):
8978 add_attribute(CHARMMAtom self, FloatKey k, IMP::Float v, bool opt)
8979 add_attribute(CHARMMAtom self, FloatKey a0, IMP::Float a1)
8980 add_attribute(CHARMMAtom self, IntKey a0, IMP::Int a1)
8981 add_attribute(CHARMMAtom self, StringKey a0, IMP::String a1)
8982 add_attribute(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
8983 add_attribute(CHARMMAtom self, ObjectKey a0, Object a1)
8985 return _IMP_atom.CHARMMAtom_add_attribute(self, *args)
8987 def get_value(self, *args):
8989 get_value(CHARMMAtom self, FloatKey a0) -> IMP::Float
8990 get_value(CHARMMAtom self, IntKey a0) -> IMP::Int
8991 get_value(CHARMMAtom self, StringKey a0) -> IMP::String
8992 get_value(CHARMMAtom self, ParticleIndexKey a0) -> Particle
8993 get_value(CHARMMAtom self, ObjectKey a0) -> Object
8995 return _IMP_atom.CHARMMAtom_get_value(self, *args)
8997 def set_value(self, *args):
8999 set_value(CHARMMAtom self, FloatKey a0, IMP::Float a1)
9000 set_value(CHARMMAtom self, IntKey a0, IMP::Int a1)
9001 set_value(CHARMMAtom self, StringKey a0, IMP::String a1)
9002 set_value(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
9003 set_value(CHARMMAtom self, ObjectKey a0, Object a1)
9005 return _IMP_atom.CHARMMAtom_set_value(self, *args)
9007 def remove_attribute(self, *args):
9009 remove_attribute(CHARMMAtom self, FloatKey a0)
9010 remove_attribute(CHARMMAtom self, IntKey a0)
9011 remove_attribute(CHARMMAtom self, StringKey a0)
9012 remove_attribute(CHARMMAtom self, ParticleIndexKey a0)
9013 remove_attribute(CHARMMAtom self, ObjectKey a0)
9015 return _IMP_atom.CHARMMAtom_remove_attribute(self, *args)
9017 def has_attribute(self, *args):
9019 has_attribute(CHARMMAtom self, FloatKey a0) -> bool
9020 has_attribute(CHARMMAtom self, IntKey a0) -> bool
9021 has_attribute(CHARMMAtom self, StringKey a0) -> bool
9022 has_attribute(CHARMMAtom self, ParticleIndexKey a0) -> bool
9023 has_attribute(CHARMMAtom self, ObjectKey a0) -> bool
9025 return _IMP_atom.CHARMMAtom_has_attribute(self, *args)
9027 def get_derivative(self, *args):
9028 """get_derivative(CHARMMAtom self, FloatKey a0) -> double"""
9029 return _IMP_atom.CHARMMAtom_get_derivative(self, *args)
9032 """get_name(CHARMMAtom self) -> std::string"""
9033 return _IMP_atom.CHARMMAtom_get_name(self)
9035 def clear_caches(self):
9036 """clear_caches(CHARMMAtom self)"""
9037 return _IMP_atom.CHARMMAtom_clear_caches(self)
9039 def set_name(self, *args):
9040 """set_name(CHARMMAtom self, std::string a0)"""
9041 return _IMP_atom.CHARMMAtom_set_name(self, *args)
9044 """set_check_level(CHARMMAtom self, IMP::base::CheckLevel a0)"""
9045 return _IMP_atom.CHARMMAtom_set_check_level(self, *args)
9047 def add_to_derivative(self, *args):
9048 """add_to_derivative(CHARMMAtom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
9049 return _IMP_atom.CHARMMAtom_add_to_derivative(self, *args)
9051 def set_is_optimized(self, *args):
9052 """set_is_optimized(CHARMMAtom self, FloatKey a0, bool a1)"""
9053 return _IMP_atom.CHARMMAtom_set_is_optimized(self, *args)
9055 def get_is_optimized(self, *args):
9056 """get_is_optimized(CHARMMAtom self, FloatKey a0) -> bool"""
9057 return _IMP_atom.CHARMMAtom_get_is_optimized(self, *args)
9060 """get_check_level(CHARMMAtom self) -> IMP::base::CheckLevel"""
9061 return _IMP_atom.CHARMMAtom_get_check_level(self)
9063 def __eq__(self, *args):
9065 __eq__(CHARMMAtom self, CHARMMAtom o) -> bool
9066 __eq__(CHARMMAtom self, Particle d) -> bool
9068 return _IMP_atom.CHARMMAtom___eq__(self, *args)
9070 def __ne__(self, *args):
9072 __ne__(CHARMMAtom self, CHARMMAtom o) -> bool
9073 __ne__(CHARMMAtom self, Particle d) -> bool
9075 return _IMP_atom.CHARMMAtom___ne__(self, *args)
9077 def __le__(self, *args):
9079 __le__(CHARMMAtom self, CHARMMAtom o) -> bool
9080 __le__(CHARMMAtom self, Particle d) -> bool
9082 return _IMP_atom.CHARMMAtom___le__(self, *args)
9084 def __lt__(self, *args):
9086 __lt__(CHARMMAtom self, CHARMMAtom o) -> bool
9087 __lt__(CHARMMAtom self, Particle d) -> bool
9089 return _IMP_atom.CHARMMAtom___lt__(self, *args)
9091 def __ge__(self, *args):
9093 __ge__(CHARMMAtom self, CHARMMAtom o) -> bool
9094 __ge__(CHARMMAtom self, Particle d) -> bool
9096 return _IMP_atom.CHARMMAtom___ge__(self, *args)
9098 def __gt__(self, *args):
9100 __gt__(CHARMMAtom self, CHARMMAtom o) -> bool
9101 __gt__(CHARMMAtom self, Particle d) -> bool
9103 return _IMP_atom.CHARMMAtom___gt__(self, *args)
9106 """__str__(CHARMMAtom self) -> std::string"""
9107 return _IMP_atom.CHARMMAtom___str__(self)
9110 """__repr__(CHARMMAtom self) -> std::string"""
9111 return _IMP_atom.CHARMMAtom___repr__(self)
9113 __swig_destroy__ = _IMP_atom.delete_CHARMMAtom
9114 __del__ =
lambda self :
None;
9115 CHARMMAtom_swigregister = _IMP_atom.CHARMMAtom_swigregister
9116 CHARMMAtom_swigregister(CHARMMAtom)
9118 def CHARMMAtom_setup_particle(*args):
9120 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
9121 CHARMMAtom_setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
9123 return _IMP_atom.CHARMMAtom_setup_particle(*args)
9125 def CHARMMAtom_get_is_setup(*args):
9127 get_is_setup(_ParticleAdaptor p) -> bool
9128 CHARMMAtom_get_is_setup(Model m, IMP::kernel::ParticleIndex pi) -> bool
9130 return _IMP_atom.CHARMMAtom_get_is_setup(*args)
9132 def CHARMMAtom_get_charmm_type_key():
9133 """CHARMMAtom_get_charmm_type_key() -> StringKey"""
9134 return _IMP_atom.CHARMMAtom_get_charmm_type_key()
9138 """get_charmm_untyped_atoms(Hierarchy hierarchy) -> IMP::atom::Atoms"""
9139 return _IMP_atom.get_charmm_untyped_atoms(*args)
9142 """remove_charmm_untyped_atoms(Hierarchy hierarchy)"""
9143 return _IMP_atom.remove_charmm_untyped_atoms(*args)
9144 class CHARMMBondParameters(_object):
9145 """Proxy of C++ IMP::atom::CHARMMBondParameters class"""
9146 __swig_setmethods__ = {}
9147 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMBondParameters, name, value)
9148 __swig_getmethods__ = {}
9149 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMBondParameters, name)
9150 __swig_setmethods__[
"force_constant"] = _IMP_atom.CHARMMBondParameters_force_constant_set
9151 __swig_getmethods__[
"force_constant"] = _IMP_atom.CHARMMBondParameters_force_constant_get
9152 if _newclass:force_constant = _swig_property(_IMP_atom.CHARMMBondParameters_force_constant_get, _IMP_atom.CHARMMBondParameters_force_constant_set)
9153 __swig_setmethods__[
"ideal"] = _IMP_atom.CHARMMBondParameters_ideal_set
9154 __swig_getmethods__[
"ideal"] = _IMP_atom.CHARMMBondParameters_ideal_get
9155 if _newclass:ideal = _swig_property(_IMP_atom.CHARMMBondParameters_ideal_get, _IMP_atom.CHARMMBondParameters_ideal_set)
9157 """__init__(IMP::atom::CHARMMBondParameters self) -> CHARMMBondParameters"""
9158 this = _IMP_atom.new_CHARMMBondParameters()
9159 try: self.this.append(this)
9160 except: self.this = this
9161 def show(self, *args):
9163 show(CHARMMBondParameters self, _ostream out=std::cout)
9164 show(CHARMMBondParameters self)
9166 return _IMP_atom.CHARMMBondParameters_show(self, *args)
9169 """__str__(CHARMMBondParameters self) -> std::string"""
9170 return _IMP_atom.CHARMMBondParameters___str__(self)
9173 """__repr__(CHARMMBondParameters self) -> std::string"""
9174 return _IMP_atom.CHARMMBondParameters___repr__(self)
9176 __swig_destroy__ = _IMP_atom.delete_CHARMMBondParameters
9177 __del__ =
lambda self :
None;
9178 CHARMMBondParameters_swigregister = _IMP_atom.CHARMMBondParameters_swigregister
9179 CHARMMBondParameters_swigregister(CHARMMBondParameters)
9181 class CHARMMDihedralParameters(_object):
9182 """Proxy of C++ IMP::atom::CHARMMDihedralParameters class"""
9183 __swig_setmethods__ = {}
9184 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMDihedralParameters, name, value)
9185 __swig_getmethods__ = {}
9186 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMDihedralParameters, name)
9187 __swig_setmethods__[
"force_constant"] = _IMP_atom.CHARMMDihedralParameters_force_constant_set
9188 __swig_getmethods__[
"force_constant"] = _IMP_atom.CHARMMDihedralParameters_force_constant_get
9189 if _newclass:force_constant = _swig_property(_IMP_atom.CHARMMDihedralParameters_force_constant_get, _IMP_atom.CHARMMDihedralParameters_force_constant_set)
9190 __swig_setmethods__[
"multiplicity"] = _IMP_atom.CHARMMDihedralParameters_multiplicity_set
9191 __swig_getmethods__[
"multiplicity"] = _IMP_atom.CHARMMDihedralParameters_multiplicity_get
9192 if _newclass:multiplicity = _swig_property(_IMP_atom.CHARMMDihedralParameters_multiplicity_get, _IMP_atom.CHARMMDihedralParameters_multiplicity_set)
9193 __swig_setmethods__[
"ideal"] = _IMP_atom.CHARMMDihedralParameters_ideal_set
9194 __swig_getmethods__[
"ideal"] = _IMP_atom.CHARMMDihedralParameters_ideal_get
9195 if _newclass:ideal = _swig_property(_IMP_atom.CHARMMDihedralParameters_ideal_get, _IMP_atom.CHARMMDihedralParameters_ideal_set)
9197 """__init__(IMP::atom::CHARMMDihedralParameters self) -> CHARMMDihedralParameters"""
9198 this = _IMP_atom.new_CHARMMDihedralParameters()
9199 try: self.this.append(this)
9200 except: self.this = this
9201 def show(self, *args):
9203 show(CHARMMDihedralParameters self, _ostream out=std::cout)
9204 show(CHARMMDihedralParameters self)
9206 return _IMP_atom.CHARMMDihedralParameters_show(self, *args)
9209 """__str__(CHARMMDihedralParameters self) -> std::string"""
9210 return _IMP_atom.CHARMMDihedralParameters___str__(self)
9213 """__repr__(CHARMMDihedralParameters self) -> std::string"""
9214 return _IMP_atom.CHARMMDihedralParameters___repr__(self)
9216 __swig_destroy__ = _IMP_atom.delete_CHARMMDihedralParameters
9217 __del__ =
lambda self :
None;
9218 CHARMMDihedralParameters_swigregister = _IMP_atom.CHARMMDihedralParameters_swigregister
9219 CHARMMDihedralParameters_swigregister(CHARMMDihedralParameters)
9221 class CHARMMParameters(ForceFieldParameters):
9222 """Proxy of C++ IMP::atom::CHARMMParameters class"""
9223 __swig_setmethods__ = {}
9224 for _s
in [ForceFieldParameters]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9225 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMParameters, name, value)
9226 __swig_getmethods__ = {}
9227 for _s
in [ForceFieldParameters]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9228 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMParameters, name)
9229 def __init__(self, *args):
9231 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name=IMP::base::TextInput(), bool translate_names_to_pdb=False) -> CHARMMParameters
9232 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name=IMP::base::TextInput()) -> CHARMMParameters
9233 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name) -> CHARMMParameters
9235 this = _IMP_atom.new_CHARMMParameters(*args)
9236 try: self.this.append(this)
9237 except: self.this = this
9238 def add_residue_topology(self, *args):
9239 """add_residue_topology(CHARMMParameters self, CHARMMIdealResidueTopology res)"""
9240 return _IMP_atom.CHARMMParameters_add_residue_topology(self, *args)
9242 def get_residue_topology(self, *args):
9243 """get_residue_topology(CHARMMParameters self, ResidueType type) -> CHARMMIdealResidueTopology"""
9244 return _IMP_atom.CHARMMParameters_get_residue_topology(self, *args)
9246 def add_patch(self, *args):
9247 """add_patch(CHARMMParameters self, CHARMMPatch patch)"""
9248 return _IMP_atom.CHARMMParameters_add_patch(self, *args)
9250 def get_patch(self, *args):
9251 """get_patch(CHARMMParameters self, std::string name) -> CHARMMPatch"""
9252 return _IMP_atom.CHARMMParameters_get_patch(self, *args)
9254 def create_topology(self, *args):
9255 """create_topology(CHARMMParameters self, Hierarchy hierarchy) -> CHARMMTopology"""
9256 return _IMP_atom.CHARMMParameters_create_topology(self, *args)
9258 def get_bond_parameters(self, *args):
9259 """get_bond_parameters(CHARMMParameters self, std::string type1, std::string type2) -> CHARMMBondParameters"""
9260 return _IMP_atom.CHARMMParameters_get_bond_parameters(self, *args)
9262 def get_angle_parameters(self, *args):
9263 """get_angle_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3) -> CHARMMBondParameters"""
9264 return _IMP_atom.CHARMMParameters_get_angle_parameters(self, *args)
9266 def get_dihedral_parameters(self, *args):
9267 """get_dihedral_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> IMP::atom::CHARMMDihedralParametersList"""
9268 return _IMP_atom.CHARMMParameters_get_dihedral_parameters(self, *args)
9270 def get_improper_parameters(self, *args):
9271 """get_improper_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> CHARMMDihedralParameters"""
9272 return _IMP_atom.CHARMMParameters_get_improper_parameters(self, *args)
9274 def create_angles(self, *args):
9275 """create_angles(CHARMMParameters self, IMP::kernel::Particles bonds) -> IMP::kernel::Particles"""
9276 return _IMP_atom.CHARMMParameters_create_angles(self, *args)
9278 def create_dihedrals(self, *args):
9279 """create_dihedrals(CHARMMParameters self, IMP::kernel::Particles bonds) -> IMP::kernel::Particles"""
9280 return _IMP_atom.CHARMMParameters_create_dihedrals(self, *args)
9282 def get_version_info(self):
9283 """get_version_info(CHARMMParameters self) -> VersionInfo"""
9284 return _IMP_atom.CHARMMParameters_get_version_info(self)
9286 def do_show(self, *args):
9287 """do_show(CHARMMParameters self, _ostream out)"""
9288 return _IMP_atom.CHARMMParameters_do_show(self, *args)
9290 __swig_destroy__ = _IMP_atom.delete_CHARMMParameters
9291 __del__ =
lambda self :
None;
9293 """__str__(CHARMMParameters self) -> std::string"""
9294 return _IMP_atom.CHARMMParameters___str__(self)
9297 """__repr__(CHARMMParameters self) -> std::string"""
9298 return _IMP_atom.CHARMMParameters___repr__(self)
9301 return _object_cast_to_CHARMMParameters(o)
9302 get_from = staticmethod(get_from)
9304 CHARMMParameters_swigregister = _IMP_atom.CHARMMParameters_swigregister
9305 CHARMMParameters_swigregister(CHARMMParameters)
9309 """get_heavy_atom_CHARMM_parameters() -> CHARMMParameters"""
9310 return _IMP_atom.get_heavy_atom_CHARMM_parameters()
9313 """get_all_atom_CHARMM_parameters() -> CHARMMParameters"""
9314 return _IMP_atom.get_all_atom_CHARMM_parameters()
9316 """Proxy of C++ IMP::atom::CHARMMSegmentTopology class"""
9317 __swig_setmethods__ = {}
9318 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9319 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMSegmentTopology, name, value)
9320 __swig_getmethods__ = {}
9321 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9322 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMSegmentTopology, name)
9323 def remove_residue(self, *args):
9324 """remove_residue(CHARMMSegmentTopology self, CHARMMResidueTopology d)"""
9325 return _IMP_atom.CHARMMSegmentTopology_remove_residue(self, *args)
9327 def remove_residues(self, *args):
9328 """remove_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & d)"""
9329 return _IMP_atom.CHARMMSegmentTopology_remove_residues(self, *args)
9331 def set_residues(self, *args):
9332 """set_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & ps)"""
9333 return _IMP_atom.CHARMMSegmentTopology_set_residues(self, *args)
9335 def set_residues_order(self, *args):
9336 """set_residues_order(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
9337 return _IMP_atom.CHARMMSegmentTopology_set_residues_order(self, *args)
9339 def add_residue(self, *args):
9340 """add_residue(CHARMMSegmentTopology self, CHARMMResidueTopology obj) -> unsigned int"""
9341 return _IMP_atom.CHARMMSegmentTopology_add_residue(self, *args)
9343 def add_residues(self, *args):
9344 """add_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
9345 return _IMP_atom.CHARMMSegmentTopology_add_residues(self, *args)
9347 def clear_residues(self):
9348 """clear_residues(CHARMMSegmentTopology self)"""
9349 return _IMP_atom.CHARMMSegmentTopology_clear_residues(self)
9351 def get_number_of_residues(self):
9352 """get_number_of_residues(CHARMMSegmentTopology self) -> unsigned int"""
9353 return _IMP_atom.CHARMMSegmentTopology_get_number_of_residues(self)
9355 def get_has_residues(self):
9356 """get_has_residues(CHARMMSegmentTopology self) -> bool"""
9357 return _IMP_atom.CHARMMSegmentTopology_get_has_residues(self)
9360 """get_residue(CHARMMSegmentTopology self, unsigned int i) -> CHARMMResidueTopology"""
9361 return _IMP_atom.CHARMMSegmentTopology_get_residue(self, *args)
9363 def get_residues(self):
9364 """get_residues(CHARMMSegmentTopology self) -> IMP::atom::CHARMMResidueTopologies"""
9365 return _IMP_atom.CHARMMSegmentTopology_get_residues(self)
9367 def reserve_residues(self, *args):
9368 """reserve_residues(CHARMMSegmentTopology self, unsigned int sz)"""
9369 return _IMP_atom.CHARMMSegmentTopology_reserve_residues(self, *args)
9371 def get_version_info(self):
9372 """get_version_info(CHARMMSegmentTopology self) -> VersionInfo"""
9373 return _IMP_atom.CHARMMSegmentTopology_get_version_info(self)
9375 def __init__(self, name="CHARMM segment topology %1%"):
9377 __init__(IMP::atom::CHARMMSegmentTopology self, std::string name="CHARMM segment topology %1%") -> CHARMMSegmentTopology
9378 __init__(IMP::atom::CHARMMSegmentTopology self) -> CHARMMSegmentTopology
9380 this = _IMP_atom.new_CHARMMSegmentTopology(name)
9381 try: self.this.append(this)
9382 except: self.this = this
9383 def apply_default_patches(self, *args):
9384 """apply_default_patches(CHARMMSegmentTopology self, CHARMMParameters ff)"""
9385 return _IMP_atom.CHARMMSegmentTopology_apply_default_patches(self, *args)
9388 """__str__(CHARMMSegmentTopology self) -> std::string"""
9389 return _IMP_atom.CHARMMSegmentTopology___str__(self)
9392 """__repr__(CHARMMSegmentTopology self) -> std::string"""
9393 return _IMP_atom.CHARMMSegmentTopology___repr__(self)
9396 return _object_cast_to_CHARMMSegmentTopology(o)
9397 get_from = staticmethod(get_from)
9399 CHARMMSegmentTopology_swigregister = _IMP_atom.CHARMMSegmentTopology_swigregister
9400 CHARMMSegmentTopology_swigregister(CHARMMSegmentTopology)
9403 """Proxy of C++ IMP::atom::CHARMMTopology class"""
9404 __swig_setmethods__ = {}
9405 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9406 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMTopology, name, value)
9407 __swig_getmethods__ = {}
9408 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9409 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMTopology, name)
9410 def __init__(self, *args):
9412 __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field, std::string name="CHARMM topology %1%") -> CHARMMTopology
9413 __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field) -> CHARMMTopology
9415 this = _IMP_atom.new_CHARMMTopology(*args)
9416 try: self.this.append(this)
9417 except: self.this = this
9418 def get_parameters(self):
9419 """get_parameters(CHARMMTopology self) -> CHARMMParameters"""
9420 return _IMP_atom.CHARMMTopology_get_parameters(self)
9422 def add_sequence(self, *args):
9423 """add_sequence(CHARMMTopology self, std::string sequence)"""
9424 return _IMP_atom.CHARMMTopology_add_sequence(self, *args)
9426 def apply_default_patches(self):
9427 """apply_default_patches(CHARMMTopology self)"""
9428 return _IMP_atom.CHARMMTopology_apply_default_patches(self)
9430 def create_hierarchy(self, *args):
9431 """create_hierarchy(CHARMMTopology self, Model model) -> Hierarchy"""
9432 return _IMP_atom.CHARMMTopology_create_hierarchy(self, *args)
9434 def add_atom_types(self, *args):
9435 """add_atom_types(CHARMMTopology self, Hierarchy hierarchy)"""
9436 return _IMP_atom.CHARMMTopology_add_atom_types(self, *args)
9438 def add_coordinates(self, *args):
9439 """add_coordinates(CHARMMTopology self, Hierarchy hierarchy)"""
9440 return _IMP_atom.CHARMMTopology_add_coordinates(self, *args)
9442 def add_missing_atoms(self, *args):
9443 """add_missing_atoms(CHARMMTopology self, Hierarchy hierarchy)"""
9444 return _IMP_atom.CHARMMTopology_add_missing_atoms(self, *args)
9446 def setup_hierarchy(self, *args):
9447 """setup_hierarchy(CHARMMTopology self, Hierarchy hierarchy)"""
9448 return _IMP_atom.CHARMMTopology_setup_hierarchy(self, *args)
9450 def add_charges(self, *args):
9451 """add_charges(CHARMMTopology self, Hierarchy hierarchy)"""
9452 return _IMP_atom.CHARMMTopology_add_charges(self, *args)
9455 """add_bonds(CHARMMTopology self, Hierarchy hierarchy) -> IMP::kernel::Particles"""
9456 return _IMP_atom.CHARMMTopology_add_bonds(self, *args)
9458 def add_dihedrals(self, *args):
9459 """add_dihedrals(CHARMMTopology self, Hierarchy hierarchy) -> IMP::kernel::Particles"""
9460 return _IMP_atom.CHARMMTopology_add_dihedrals(self, *args)
9462 def add_impropers(self, *args):
9463 """add_impropers(CHARMMTopology self, Hierarchy hierarchy) -> IMP::kernel::Particles"""
9464 return _IMP_atom.CHARMMTopology_add_impropers(self, *args)
9466 def remove_segment(self, *args):
9467 """remove_segment(CHARMMTopology self, CHARMMSegmentTopology d)"""
9468 return _IMP_atom.CHARMMTopology_remove_segment(self, *args)
9470 def remove_segments(self, *args):
9471 """remove_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & d)"""
9472 return _IMP_atom.CHARMMTopology_remove_segments(self, *args)
9474 def set_segments(self, *args):
9475 """set_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & ps)"""
9476 return _IMP_atom.CHARMMTopology_set_segments(self, *args)
9478 def set_segments_order(self, *args):
9479 """set_segments_order(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
9480 return _IMP_atom.CHARMMTopology_set_segments_order(self, *args)
9482 def add_segment(self, *args):
9483 """add_segment(CHARMMTopology self, CHARMMSegmentTopology obj) -> unsigned int"""
9484 return _IMP_atom.CHARMMTopology_add_segment(self, *args)
9486 def add_segments(self, *args):
9487 """add_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
9488 return _IMP_atom.CHARMMTopology_add_segments(self, *args)
9490 def clear_segments(self):
9491 """clear_segments(CHARMMTopology self)"""
9492 return _IMP_atom.CHARMMTopology_clear_segments(self)
9494 def get_number_of_segments(self):
9495 """get_number_of_segments(CHARMMTopology self) -> unsigned int"""
9496 return _IMP_atom.CHARMMTopology_get_number_of_segments(self)
9498 def get_has_segments(self):
9499 """get_has_segments(CHARMMTopology self) -> bool"""
9500 return _IMP_atom.CHARMMTopology_get_has_segments(self)
9503 """get_segment(CHARMMTopology self, unsigned int i) -> CHARMMSegmentTopology"""
9504 return _IMP_atom.CHARMMTopology_get_segment(self, *args)
9506 def get_segments(self):
9507 """get_segments(CHARMMTopology self) -> IMP::atom::CHARMMSegmentTopologies"""
9508 return _IMP_atom.CHARMMTopology_get_segments(self)
9510 def reserve_segments(self, *args):
9511 """reserve_segments(CHARMMTopology self, unsigned int sz)"""
9512 return _IMP_atom.CHARMMTopology_reserve_segments(self, *args)
9514 def get_version_info(self):
9515 """get_version_info(CHARMMTopology self) -> VersionInfo"""
9516 return _IMP_atom.CHARMMTopology_get_version_info(self)
9519 """__str__(CHARMMTopology self) -> std::string"""
9520 return _IMP_atom.CHARMMTopology___str__(self)
9523 """__repr__(CHARMMTopology self) -> std::string"""
9524 return _IMP_atom.CHARMMTopology___repr__(self)
9527 return _object_cast_to_CHARMMTopology(o)
9528 get_from = staticmethod(get_from)
9530 CHARMMTopology_swigregister = _IMP_atom.CHARMMTopology_swigregister
9531 CHARMMTopology_swigregister(CHARMMTopology)
9534 """Proxy of C++ IMP::atom::CHARMMStereochemistryRestraint class"""
9535 __swig_setmethods__ = {}
9536 for _s
in [
IMP.kernel.Restraint]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9537 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMStereochemistryRestraint, name, value)
9538 __swig_getmethods__ = {}
9539 for _s
in [
IMP.kernel.Restraint]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9540 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMStereochemistryRestraint, name)
9541 def __init__(self, *args):
9543 __init__(IMP::atom::CHARMMStereochemistryRestraint self, Hierarchy h, CHARMMTopology topology) -> CHARMMStereochemistryRestraint
9544 __init__(IMP::atom::CHARMMStereochemistryRestraint self, Hierarchy h, CHARMMTopology topology, IMP::kernel::ParticlesTemp limit_to_these_particles) -> CHARMMStereochemistryRestraint
9546 this = _IMP_atom.new_CHARMMStereochemistryRestraint(*args)
9547 try: self.this.append(this)
9548 except: self.this = this
9549 def get_pair_filter(self):
9550 """get_pair_filter(CHARMMStereochemistryRestraint self) -> StereochemistryPairFilter"""
9551 return _IMP_atom.CHARMMStereochemistryRestraint_get_pair_filter(self)
9553 def get_full_pair_filter(self):
9554 """get_full_pair_filter(CHARMMStereochemistryRestraint self) -> StereochemistryPairFilter"""
9555 return _IMP_atom.CHARMMStereochemistryRestraint_get_full_pair_filter(self)
9557 def do_get_inputs(self):
9558 """do_get_inputs(CHARMMStereochemistryRestraint self) -> IMP::kernel::ModelObjectsTemp"""
9559 return _IMP_atom.CHARMMStereochemistryRestraint_do_get_inputs(self)
9561 def get_version_info(self):
9562 """get_version_info(CHARMMStereochemistryRestraint self) -> VersionInfo"""
9563 return _IMP_atom.CHARMMStereochemistryRestraint_get_version_info(self)
9566 """__str__(CHARMMStereochemistryRestraint self) -> std::string"""
9567 return _IMP_atom.CHARMMStereochemistryRestraint___str__(self)
9570 """__repr__(CHARMMStereochemistryRestraint self) -> std::string"""
9571 return _IMP_atom.CHARMMStereochemistryRestraint___repr__(self)
9574 return _object_cast_to_CHARMMStereochemistryRestraint(o)
9575 get_from = staticmethod(get_from)
9577 CHARMMStereochemistryRestraint_swigregister = _IMP_atom.CHARMMStereochemistryRestraint_swigregister
9578 CHARMMStereochemistryRestraint_swigregister(CHARMMStereochemistryRestraint)
9583 add_bonds(Hierarchy d, ForceFieldParameters ffp=IMP::atom::get_all_atom_CHARMM_parameters())
9584 add_bonds(Hierarchy d)
9586 return _IMP_atom.add_bonds(*args)
9590 add_radii(Hierarchy d, ForceFieldParameters ffp=IMP::atom::get_all_atom_CHARMM_parameters(),
9591 FloatKey radius_key=FloatKey("radius"))
9592 add_radii(Hierarchy d, ForceFieldParameters ffp=IMP::atom::get_all_atom_CHARMM_parameters())
9593 add_radii(Hierarchy d)
9595 return _IMP_atom.add_radii(*args)
9596 ALBER = _IMP_atom.ALBER
9597 HARPAZ = _IMP_atom.HARPAZ
9598 ANDERSSON = _IMP_atom.ANDERSSON
9599 TSAI = _IMP_atom.TSAI
9600 QUILLIN = _IMP_atom.QUILLIN
9601 SQUIRE = _IMP_atom.SQUIRE
9604 """get_protein_density_from_reference(IMP::atom::ProteinDensityReference densityReference) -> double"""
9605 return _IMP_atom.get_protein_density_from_reference(*args)
9609 get_volume_from_mass(double m, IMP::atom::ProteinDensityReference ref=ALBER) -> double
9610 get_volume_from_mass(double m) -> double
9612 return _IMP_atom.get_volume_from_mass(*args)
9616 get_mass_from_volume(double v, IMP::atom::ProteinDensityReference ref=ALBER) -> double
9617 get_mass_from_volume(double v) -> double
9619 return _IMP_atom.get_mass_from_volume(*args)
9622 """get_mass_from_number_of_residues(unsigned int num_aa) -> double"""
9623 return _IMP_atom.get_mass_from_number_of_residues(*args)
9626 """get_volume_from_residue_type(ResidueType rt) -> double"""
9627 return _IMP_atom.get_volume_from_residue_type(*args)
9630 """get_molarity(double n, double volume) -> double"""
9631 return _IMP_atom.get_molarity(*args)
9634 """get_kd(double na, double nb, double nab, double volume) -> double"""
9635 return _IMP_atom.get_kd(*args)
9638 """get_einstein_diffusion_coefficient(double r) -> double"""
9639 return _IMP_atom.get_einstein_diffusion_coefficient(*args)
9642 """get_einstein_rotational_diffusion_coefficient(double r) -> double"""
9643 return _IMP_atom.get_einstein_rotational_diffusion_coefficient(*args)
9647 get_diffusion_length(double D, double t) -> double
9648 get_diffusion_length(double D, double force, double t, double temp=273) -> double
9649 get_diffusion_length(double D, double force, double t) -> double
9651 return _IMP_atom.get_diffusion_length(*args)
9654 """get_diffusion_angle(double D, double dtfs) -> double"""
9655 return _IMP_atom.get_diffusion_angle(*args)
9658 """get_diffusion_coefficient(IMP::algebra::Vector3Ds const & displacements, double dt) -> double"""
9659 return _IMP_atom.get_diffusion_coefficient(*args)
9662 """get_rotational_diffusion_coefficient(IMP::algebra::Rotation3Ds const & displacements, double dt) -> double"""
9663 return _IMP_atom.get_rotational_diffusion_coefficient(*args)
9665 """Proxy of C++ IMP::atom::EzRestraint class"""
9666 __swig_setmethods__ = {}
9667 for _s
in [
IMP.kernel.Restraint]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9668 __setattr__ =
lambda self, name, value: _swig_setattr(self, EzRestraint, name, value)
9669 __swig_getmethods__ = {}
9670 for _s
in [
IMP.kernel.Restraint]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9671 __getattr__ =
lambda self, name: _swig_getattr(self, EzRestraint, name)
9672 def __init__(self, *args):
9673 """__init__(IMP::atom::EzRestraint self, IMP::kernel::Particles ps) -> EzRestraint"""
9674 this = _IMP_atom.new_EzRestraint(*args)
9675 try: self.this.append(this)
9676 except: self.this = this
9677 def get_version_info(self):
9678 """get_version_info(EzRestraint self) -> VersionInfo"""
9679 return _IMP_atom.EzRestraint_get_version_info(self)
9682 """__str__(EzRestraint self) -> std::string"""
9683 return _IMP_atom.EzRestraint___str__(self)
9686 """__repr__(EzRestraint self) -> std::string"""
9687 return _IMP_atom.EzRestraint___repr__(self)
9690 return _object_cast_to_EzRestraint(o)
9691 get_from = staticmethod(get_from)
9693 EzRestraint_swigregister = _IMP_atom.EzRestraint_swigregister
9694 EzRestraint_swigregister(EzRestraint)
9699 create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0,
9700 double volume=-1, bool ismol=True) -> Hierarchy
9701 create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0,
9702 double volume=-1) -> Hierarchy
9703 create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0) -> Hierarchy
9704 create_protein(Model m, std::string name, double target_radius, int number_of_residues) -> Hierarchy
9705 create_protein(Model m, std::string name, double target_radius, IMP::Ints const domain_boundaries) -> Hierarchy
9707 return _IMP_atom.create_protein(*args)
9711 create_simplified_along_backbone(Hierarchy input, int num_res, bool keep_detailed=False) -> Hierarchy
9712 create_simplified_along_backbone(Hierarchy input, int num_res) -> Hierarchy
9713 create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments, bool keep_detailed=False) -> Hierarchy
9714 create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments) -> Hierarchy
9716 return _IMP_atom.create_simplified_along_backbone(*args)
9719 """create_simplified_from_volume(Hierarchy h, double resolution) -> Hierarchy"""
9720 return _IMP_atom.create_simplified_from_volume(*args)
9723 """create_simplified_assembly_from_volume(Hierarchy h, double resolution) -> Hierarchy"""
9724 return _IMP_atom.create_simplified_assembly_from_volume(*args)
9726 def get_residue_indexes(*args):
9727 """get_residue_indexes(Hierarchy h) -> IMP::Ints"""
9728 return _IMP_atom.get_residue_indexes(*args)
9730 def get_residue_type(*args):
9732 get_residue_type(char c) -> ResidueType
9733 get_residue_type(Hierarchy h) -> ResidueType
9735 return _IMP_atom.get_residue_type(*args)
9738 """get_chain_id_char(Hierarchy h) -> char"""
9739 return _IMP_atom.get_chain_id_char(*args)
9741 def get_atom_type(*args):
9742 """get_atom_type(Hierarchy h) -> AtomType"""
9743 return _IMP_atom.get_atom_type(*args)
9745 def get_domain_name(*args):
9746 """get_domain_name(Hierarchy h) -> std::string"""
9747 return _IMP_atom.get_domain_name(*args)
9751 create_excluded_volume_restraint(IMP::atom::Selections const & s) -> Restraint
9752 create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs, double resolution=-1) -> Restraint
9753 create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs) -> Restraint
9755 return _IMP_atom.create_excluded_volume_restraint(*args)
9759 setup_as_approximation(Particle h, IMP::kernel::ParticlesTemp const & other, double resolution=-1)
9760 setup_as_approximation(Particle h, IMP::kernel::ParticlesTemp const & other)
9761 setup_as_approximation(Hierarchy h, double resolution=-1)
9762 setup_as_approximation(Hierarchy h)
9764 return _IMP_atom.setup_as_approximation(*args)
9765 class _HierarchyTreeVertexIndex(_object):
9766 """Proxy of C++ IMP::atom::HierarchyTreeVertexIndex class"""
9767 __swig_setmethods__ = {}
9768 __setattr__ =
lambda self, name, value: _swig_setattr(self, _HierarchyTreeVertexIndex, name, value)
9769 __swig_getmethods__ = {}
9770 __getattr__ =
lambda self, name: _swig_getattr(self, _HierarchyTreeVertexIndex, name)
9771 __repr__ = _swig_repr
9773 """__init__(IMP::atom::HierarchyTreeVertexIndex self) -> _HierarchyTreeVertexIndex"""
9774 this = _IMP_atom.new__HierarchyTreeVertexIndex()
9775 try: self.this.append(this)
9776 except: self.this = this
9777 __swig_destroy__ = _IMP_atom.delete__HierarchyTreeVertexIndex
9778 __del__ =
lambda self :
None;
9779 _HierarchyTreeVertexIndex_swigregister = _IMP_atom._HierarchyTreeVertexIndex_swigregister
9780 _HierarchyTreeVertexIndex_swigregister(_HierarchyTreeVertexIndex)
9783 def show_as_graphviz(*args):
9784 """show_as_graphviz(IMP::atom::HierarchyTree const & name, TextOutput out)"""
9785 return _IMP_atom.show_as_graphviz(*args)
9787 def get_vertex_index(*args):
9788 """get_vertex_index(IMP::atom::HierarchyTree const & g) -> _HierarchyTreeVertexIndex"""
9789 return _IMP_atom.get_vertex_index(*args)
9792 """get_hierarchy_tree(Hierarchy h) -> IMP::atom::HierarchyTree"""
9793 return _IMP_atom.get_hierarchy_tree(*args)
9795 """Proxy of C++ IMP::atom::HierarchyGeometry class"""
9796 __swig_setmethods__ = {}
9798 __setattr__ =
lambda self, name, value: _swig_setattr(self, HierarchyGeometry, name, value)
9799 __swig_getmethods__ = {}
9801 __getattr__ =
lambda self, name: _swig_getattr(self, HierarchyGeometry, name)
9802 def __init__(self, *args):
9804 __init__(IMP::atom::HierarchyGeometry self, Hierarchy d, double resolution=0) -> HierarchyGeometry
9805 __init__(IMP::atom::HierarchyGeometry self, Hierarchy d) -> HierarchyGeometry
9807 this = _IMP_atom.new_HierarchyGeometry(*args)
9808 try: self.this.append(this)
9809 except: self.this = this
9810 def get_version_info(self):
9811 """get_version_info(HierarchyGeometry self) -> VersionInfo"""
9812 return _IMP_atom.HierarchyGeometry_get_version_info(self)
9815 """__str__(HierarchyGeometry self) -> std::string"""
9816 return _IMP_atom.HierarchyGeometry___str__(self)
9819 """__repr__(HierarchyGeometry self) -> std::string"""
9820 return _IMP_atom.HierarchyGeometry___repr__(self)
9823 return _object_cast_to_HierarchyGeometry(o)
9824 get_from = staticmethod(get_from)
9826 HierarchyGeometry_swigregister = _IMP_atom.HierarchyGeometry_swigregister
9827 HierarchyGeometry_swigregister(HierarchyGeometry)
9830 """Proxy of C++ IMP::atom::HierarchiesGeometry class"""
9831 __swig_setmethods__ = {}
9833 __setattr__ =
lambda self, name, value: _swig_setattr(self, HierarchiesGeometry, name, value)
9834 __swig_getmethods__ = {}
9836 __getattr__ =
lambda self, name: _swig_getattr(self, HierarchiesGeometry, name)
9837 def __init__(self, *args):
9839 __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc, double resolution=-1) -> HierarchiesGeometry
9840 __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc) -> HierarchiesGeometry
9842 this = _IMP_atom.new_HierarchiesGeometry(*args)
9843 try: self.this.append(this)
9844 except: self.this = this
9845 def get_version_info(self):
9846 """get_version_info(HierarchiesGeometry self) -> VersionInfo"""
9847 return _IMP_atom.HierarchiesGeometry_get_version_info(self)
9850 """__str__(HierarchiesGeometry self) -> std::string"""
9851 return _IMP_atom.HierarchiesGeometry___str__(self)
9854 """__repr__(HierarchiesGeometry self) -> std::string"""
9855 return _IMP_atom.HierarchiesGeometry___repr__(self)
9858 return _object_cast_to_HierarchiesGeometry(o)
9859 get_from = staticmethod(get_from)
9861 HierarchiesGeometry_swigregister = _IMP_atom.HierarchiesGeometry_swigregister
9862 HierarchiesGeometry_swigregister(HierarchiesGeometry)
9867 transform(Hierarchy h, Transformation3D tr)
9868 transform(Hierarchy h, Transformation3D tr)
9870 return _IMP_atom.transform(*args)
9871 class DopePairScore(_ADopeBase):
9872 """Proxy of C++ IMP::atom::DopePairScore class"""
9873 __swig_setmethods__ = {}
9874 for _s
in [_ADopeBase]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9875 __setattr__ =
lambda self, name, value: _swig_setattr(self, DopePairScore, name, value)
9876 __swig_getmethods__ = {}
9877 for _s
in [_ADopeBase]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9878 __getattr__ =
lambda self, name: _swig_getattr(self, DopePairScore, name)
9879 def __init__(self, *args):
9881 __init__(IMP::atom::DopePairScore self, double threshold=std::numeric_limits< double >::max()) -> DopePairScore
9882 __init__(IMP::atom::DopePairScore self) -> DopePairScore
9883 __init__(IMP::atom::DopePairScore self, double threshold, TextInput data_file) -> DopePairScore
9885 this = _IMP_atom.new_DopePairScore(*args)
9886 try: self.this.append(this)
9887 except: self.this = this
9889 """__str__(DopePairScore self) -> std::string"""
9890 return _IMP_atom.DopePairScore___str__(self)
9893 """__repr__(DopePairScore self) -> std::string"""
9894 return _IMP_atom.DopePairScore___repr__(self)
9897 return _object_cast_to_DopePairScore(o)
9898 get_from = staticmethod(get_from)
9900 __swig_destroy__ = _IMP_atom.delete_DopePairScore
9901 __del__ =
lambda self :
None;
9902 DopePairScore_swigregister = _IMP_atom.DopePairScore_swigregister
9903 DopePairScore_swigregister(DopePairScore)
9907 """add_dope_score_data(Hierarchy h)"""
9908 return _IMP_atom.add_dope_score_data(*args)
9909 class OrientedSoapPairScore(_OrientedSoapBase):
9910 """Proxy of C++ IMP::atom::OrientedSoapPairScore class"""
9911 __swig_setmethods__ = {}
9912 for _s
in [_OrientedSoapBase]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9913 __setattr__ =
lambda self, name, value: _swig_setattr(self, OrientedSoapPairScore, name, value)
9914 __swig_getmethods__ = {}
9915 for _s
in [_OrientedSoapBase]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9916 __getattr__ =
lambda self, name: _swig_getattr(self, OrientedSoapPairScore, name)
9917 def __init__(self, *args):
9918 """__init__(IMP::atom::OrientedSoapPairScore self, std::string library) -> OrientedSoapPairScore"""
9919 this = _IMP_atom.new_OrientedSoapPairScore(*args)
9920 try: self.this.append(this)
9921 except: self.this = this
9922 def get_pair_filter(self):
9923 """get_pair_filter(OrientedSoapPairScore self) -> SoapPairFilter"""
9924 return _IMP_atom.OrientedSoapPairScore_get_pair_filter(self)
9927 """__str__(OrientedSoapPairScore self) -> std::string"""
9928 return _IMP_atom.OrientedSoapPairScore___str__(self)
9931 """__repr__(OrientedSoapPairScore self) -> std::string"""
9932 return _IMP_atom.OrientedSoapPairScore___repr__(self)
9935 return _object_cast_to_OrientedSoapPairScore(o)
9936 get_from = staticmethod(get_from)
9938 __swig_destroy__ = _IMP_atom.delete_OrientedSoapPairScore
9939 __del__ =
lambda self :
None;
9940 OrientedSoapPairScore_swigregister = _IMP_atom.OrientedSoapPairScore_swigregister
9941 OrientedSoapPairScore_swigregister(OrientedSoapPairScore)
9944 """Proxy of C++ IMP::atom::SameResiduePairFilter class"""
9945 __swig_setmethods__ = {}
9947 __setattr__ =
lambda self, name, value: _swig_setattr(self, SameResiduePairFilter, name, value)
9948 __swig_getmethods__ = {}
9950 __getattr__ =
lambda self, name: _swig_getattr(self, SameResiduePairFilter, name)
9952 """__init__(IMP::atom::SameResiduePairFilter self) -> SameResiduePairFilter"""
9953 this = _IMP_atom.new_SameResiduePairFilter()
9954 try: self.this.append(this)
9955 except: self.this = this
9956 def do_get_inputs(self, *args):
9957 """do_get_inputs(SameResiduePairFilter self, Model m, IMP::kernel::ParticleIndexes const & pis) -> IMP::kernel::ModelObjectsTemp"""
9958 return _IMP_atom.SameResiduePairFilter_do_get_inputs(self, *args)
9960 def get_value(self, *args):
9962 get_value(SameResiduePairFilter self, IMP::kernel::ParticlePair const & a) -> int
9963 get_value(SameResiduePairFilter self, IMP::kernel::ParticlePairsTemp const & o) -> IMP::Ints
9965 return _IMP_atom.SameResiduePairFilter_get_value(self, *args)
9967 def get_value_index(self, *args):
9969 get_value_index(SameResiduePairFilter self, Model m, IMP::kernel::ParticleIndexPair const & p) -> int
9970 get_value_index(SameResiduePairFilter self, Model m, IMP::kernel::ParticleIndexPairs const & o) -> IMP::Ints
9972 return _IMP_atom.SameResiduePairFilter_get_value_index(self, *args)
9974 def get_version_info(self):
9975 """get_version_info(SameResiduePairFilter self) -> VersionInfo"""
9976 return _IMP_atom.SameResiduePairFilter_get_version_info(self)
9979 """__str__(SameResiduePairFilter self) -> std::string"""
9980 return _IMP_atom.SameResiduePairFilter___str__(self)
9983 """__repr__(SameResiduePairFilter self) -> std::string"""
9984 return _IMP_atom.SameResiduePairFilter___repr__(self)
9987 return _object_cast_to_SameResiduePairFilter(o)
9988 get_from = staticmethod(get_from)
9990 SameResiduePairFilter_swigregister = _IMP_atom.SameResiduePairFilter_swigregister
9991 SameResiduePairFilter_swigregister(SameResiduePairFilter)
9994 """Proxy of C++ IMP::atom::RemoveRigidMotionOptimizerState class"""
9995 __swig_setmethods__ = {}
9997 __setattr__ =
lambda self, name, value: _swig_setattr(self, RemoveRigidMotionOptimizerState, name, value)
9998 __swig_getmethods__ = {}
10000 __getattr__ =
lambda self, name: _swig_getattr(self, RemoveRigidMotionOptimizerState, name)
10001 def __init__(self, *args):
10002 """__init__(IMP::atom::RemoveRigidMotionOptimizerState self, Model m, _ParticleIndexesAdaptor pis) -> RemoveRigidMotionOptimizerState"""
10003 this = _IMP_atom.new_RemoveRigidMotionOptimizerState(*args)
10004 try: self.this.append(this)
10005 except: self.this = this
10006 def set_particles(self, *args):
10007 """set_particles(RemoveRigidMotionOptimizerState self, IMP::kernel::Particles const & pis)"""
10008 return _IMP_atom.RemoveRigidMotionOptimizerState_set_particles(self, *args)
10010 def remove_rigid_motion(self):
10011 """remove_rigid_motion(RemoveRigidMotionOptimizerState self)"""
10012 return _IMP_atom.RemoveRigidMotionOptimizerState_remove_rigid_motion(self)
10014 def get_version_info(self):
10015 """get_version_info(RemoveRigidMotionOptimizerState self) -> VersionInfo"""
10016 return _IMP_atom.RemoveRigidMotionOptimizerState_get_version_info(self)
10019 """__str__(RemoveRigidMotionOptimizerState self) -> std::string"""
10020 return _IMP_atom.RemoveRigidMotionOptimizerState___str__(self)
10022 def __repr__(self):
10023 """__repr__(RemoveRigidMotionOptimizerState self) -> std::string"""
10024 return _IMP_atom.RemoveRigidMotionOptimizerState___repr__(self)
10027 return _object_cast_to_RemoveRigidMotionOptimizerState(o)
10028 get_from = staticmethod(get_from)
10030 RemoveRigidMotionOptimizerState_swigregister = _IMP_atom.RemoveRigidMotionOptimizerState_swigregister
10031 RemoveRigidMotionOptimizerState_swigregister(RemoveRigidMotionOptimizerState)
10034 """Proxy of C++ IMP::atom::BerendsenThermostatOptimizerState class"""
10035 __swig_setmethods__ = {}
10037 __setattr__ =
lambda self, name, value: _swig_setattr(self, BerendsenThermostatOptimizerState, name, value)
10038 __swig_getmethods__ = {}
10040 __getattr__ =
lambda self, name: _swig_getattr(self, BerendsenThermostatOptimizerState, name)
10041 def __init__(self, *args):
10042 """__init__(IMP::atom::BerendsenThermostatOptimizerState self, IMP::kernel::Particles const & pis, double temperature, double tau) -> BerendsenThermostatOptimizerState"""
10043 this = _IMP_atom.new_BerendsenThermostatOptimizerState(*args)
10044 try: self.this.append(this)
10045 except: self.this = this
10046 def set_particles(self, *args):
10047 """set_particles(BerendsenThermostatOptimizerState self, IMP::kernel::Particles const & pis)"""
10048 return _IMP_atom.BerendsenThermostatOptimizerState_set_particles(self, *args)
10050 def get_temperature(self):
10051 """get_temperature(BerendsenThermostatOptimizerState self) -> double"""
10052 return _IMP_atom.BerendsenThermostatOptimizerState_get_temperature(self)
10055 """get_tau(BerendsenThermostatOptimizerState self) -> double"""
10056 return _IMP_atom.BerendsenThermostatOptimizerState_get_tau(self)
10058 def set_temperature(self, *args):
10059 """set_temperature(BerendsenThermostatOptimizerState self, double temperature)"""
10060 return _IMP_atom.BerendsenThermostatOptimizerState_set_temperature(self, *args)
10062 def set_tau(self, *args):
10063 """set_tau(BerendsenThermostatOptimizerState self, double tau)"""
10064 return _IMP_atom.BerendsenThermostatOptimizerState_set_tau(self, *args)
10066 def rescale_velocities(self):
10067 """rescale_velocities(BerendsenThermostatOptimizerState self)"""
10068 return _IMP_atom.BerendsenThermostatOptimizerState_rescale_velocities(self)
10070 def get_version_info(self):
10071 """get_version_info(BerendsenThermostatOptimizerState self) -> VersionInfo"""
10072 return _IMP_atom.BerendsenThermostatOptimizerState_get_version_info(self)
10075 """__str__(BerendsenThermostatOptimizerState self) -> std::string"""
10076 return _IMP_atom.BerendsenThermostatOptimizerState___str__(self)
10078 def __repr__(self):
10079 """__repr__(BerendsenThermostatOptimizerState self) -> std::string"""
10080 return _IMP_atom.BerendsenThermostatOptimizerState___repr__(self)
10083 return _object_cast_to_BerendsenThermostatOptimizerState(o)
10084 get_from = staticmethod(get_from)
10086 BerendsenThermostatOptimizerState_swigregister = _IMP_atom.BerendsenThermostatOptimizerState_swigregister
10087 BerendsenThermostatOptimizerState_swigregister(BerendsenThermostatOptimizerState)
10090 """Proxy of C++ IMP::atom::LangevinThermostatOptimizerState class"""
10091 __swig_setmethods__ = {}
10093 __setattr__ =
lambda self, name, value: _swig_setattr(self, LangevinThermostatOptimizerState, name, value)
10094 __swig_getmethods__ = {}
10096 __getattr__ =
lambda self, name: _swig_getattr(self, LangevinThermostatOptimizerState, name)
10097 def __init__(self, *args):
10098 """__init__(IMP::atom::LangevinThermostatOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature, double gamma) -> LangevinThermostatOptimizerState"""
10099 this = _IMP_atom.new_LangevinThermostatOptimizerState(*args)
10100 try: self.this.append(this)
10101 except: self.this = this
10102 def set_particles(self, *args):
10103 """set_particles(LangevinThermostatOptimizerState self, IMP::kernel::Particles const & pis)"""
10104 return _IMP_atom.LangevinThermostatOptimizerState_set_particles(self, *args)
10106 def get_temperature(self):
10107 """get_temperature(LangevinThermostatOptimizerState self) -> double"""
10108 return _IMP_atom.LangevinThermostatOptimizerState_get_temperature(self)
10110 def get_gamma(self):
10111 """get_gamma(LangevinThermostatOptimizerState self) -> double"""
10112 return _IMP_atom.LangevinThermostatOptimizerState_get_gamma(self)
10114 def set_temperature(self, *args):
10115 """set_temperature(LangevinThermostatOptimizerState self, double temperature)"""
10116 return _IMP_atom.LangevinThermostatOptimizerState_set_temperature(self, *args)
10118 def set_gamma(self, *args):
10119 """set_gamma(LangevinThermostatOptimizerState self, double gamma)"""
10120 return _IMP_atom.LangevinThermostatOptimizerState_set_gamma(self, *args)
10122 def rescale_velocities(self):
10123 """rescale_velocities(LangevinThermostatOptimizerState self)"""
10124 return _IMP_atom.LangevinThermostatOptimizerState_rescale_velocities(self)
10126 def get_version_info(self):
10127 """get_version_info(LangevinThermostatOptimizerState self) -> VersionInfo"""
10128 return _IMP_atom.LangevinThermostatOptimizerState_get_version_info(self)
10131 """__str__(LangevinThermostatOptimizerState self) -> std::string"""
10132 return _IMP_atom.LangevinThermostatOptimizerState___str__(self)
10134 def __repr__(self):
10135 """__repr__(LangevinThermostatOptimizerState self) -> std::string"""
10136 return _IMP_atom.LangevinThermostatOptimizerState___repr__(self)
10139 return _object_cast_to_LangevinThermostatOptimizerState(o)
10140 get_from = staticmethod(get_from)
10142 LangevinThermostatOptimizerState_swigregister = _IMP_atom.LangevinThermostatOptimizerState_swigregister
10143 LangevinThermostatOptimizerState_swigregister(LangevinThermostatOptimizerState)
10146 """Proxy of C++ IMP::atom::PDBSelector class"""
10147 __swig_setmethods__ = {}
10148 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10149 __setattr__ =
lambda self, name, value: _swig_setattr(self, PDBSelector, name, value)
10150 __swig_getmethods__ = {}
10151 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10152 __getattr__ =
lambda self, name: _swig_getattr(self, PDBSelector, name)
10153 def __init__(self, *args):
10154 """__init__(IMP::atom::PDBSelector self, std::string name) -> PDBSelector"""
10155 if self.__class__ == PDBSelector:
10159 this = _IMP_atom.new_PDBSelector(_self, *args)
10160 try: self.this.append(this)
10161 except: self.this = this
10162 if self.__class__ != PDBSelector:
10164 IMP.base._director_objects.register(self)
10168 def get_is_selected(self, *args):
10169 """get_is_selected(PDBSelector self, std::string const & pdb_line) -> bool"""
10170 return _IMP_atom.PDBSelector_get_is_selected(self, *args)
10172 __swig_destroy__ = _IMP_atom.delete_PDBSelector
10173 __del__ =
lambda self :
None;
10175 """__str__(PDBSelector self) -> std::string"""
10176 return _IMP_atom.PDBSelector___str__(self)
10178 def __repr__(self):
10179 """__repr__(PDBSelector self) -> std::string"""
10180 return _IMP_atom.PDBSelector___repr__(self)
10183 return _object_cast_to_PDBSelector(o)
10184 get_from = staticmethod(get_from)
10186 def get_type_name(self):
10187 return self.__class__.__name__
10188 def do_show(self, out):
10190 def get_version_info(self):
10191 if"IMP::atom" ==
"IMP":
10192 return VersionInfo(
"python",
"0")
10194 return IMP.VersionInfo(
"python",
"0")
10196 return _object_cast_to_PDBSelector(o)
10197 get_from = staticmethod(get_from)
10199 def __disown__(self):
10201 _IMP_atom.disown_PDBSelector(self)
10202 return weakref_proxy(self)
10203 def do_destroy(self):
10204 """do_destroy(PDBSelector self)"""
10205 return _IMP_atom.PDBSelector_do_destroy(self)
10207 PDBSelector_swigregister = _IMP_atom.PDBSelector_swigregister
10208 PDBSelector_swigregister(PDBSelector)
10210 class NonAlternativePDBSelector(PDBSelector):
10211 """Proxy of C++ IMP::atom::NonAlternativePDBSelector class"""
10212 __swig_setmethods__ = {}
10213 for _s
in [PDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10214 __setattr__ =
lambda self, name, value: _swig_setattr(self, NonAlternativePDBSelector, name, value)
10215 __swig_getmethods__ = {}
10216 for _s
in [PDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10217 __getattr__ =
lambda self, name: _swig_getattr(self, NonAlternativePDBSelector, name)
10218 def __init__(self, name="NonAlternativePDBSelector%1%"):
10220 __init__(IMP::atom::NonAlternativePDBSelector self, std::string name="NonAlternativePDBSelector%1%") -> NonAlternativePDBSelector
10221 __init__(IMP::atom::NonAlternativePDBSelector self) -> NonAlternativePDBSelector
10223 this = _IMP_atom.new_NonAlternativePDBSelector(name)
10224 try: self.this.append(this)
10225 except: self.this = this
10226 def get_version_info(self):
10227 """get_version_info(NonAlternativePDBSelector self) -> VersionInfo"""
10228 return _IMP_atom.NonAlternativePDBSelector_get_version_info(self)
10231 """__str__(NonAlternativePDBSelector self) -> std::string"""
10232 return _IMP_atom.NonAlternativePDBSelector___str__(self)
10234 def __repr__(self):
10235 """__repr__(NonAlternativePDBSelector self) -> std::string"""
10236 return _IMP_atom.NonAlternativePDBSelector___repr__(self)
10239 return _object_cast_to_NonAlternativePDBSelector(o)
10240 get_from = staticmethod(get_from)
10242 NonAlternativePDBSelector_swigregister = _IMP_atom.NonAlternativePDBSelector_swigregister
10243 NonAlternativePDBSelector_swigregister(NonAlternativePDBSelector)
10245 class ATOMPDBSelector(NonAlternativePDBSelector):
10246 """Proxy of C++ IMP::atom::ATOMPDBSelector class"""
10247 __swig_setmethods__ = {}
10248 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10249 __setattr__ =
lambda self, name, value: _swig_setattr(self, ATOMPDBSelector, name, value)
10250 __swig_getmethods__ = {}
10251 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10252 __getattr__ =
lambda self, name: _swig_getattr(self, ATOMPDBSelector, name)
10253 def __init__(self, name="ATOMPDBSelector%1%"):
10255 __init__(IMP::atom::ATOMPDBSelector self, std::string name="ATOMPDBSelector%1%") -> ATOMPDBSelector
10256 __init__(IMP::atom::ATOMPDBSelector self) -> ATOMPDBSelector
10258 this = _IMP_atom.new_ATOMPDBSelector(name)
10259 try: self.this.append(this)
10260 except: self.this = this
10262 """__str__(ATOMPDBSelector self) -> std::string"""
10263 return _IMP_atom.ATOMPDBSelector___str__(self)
10265 def __repr__(self):
10266 """__repr__(ATOMPDBSelector self) -> std::string"""
10267 return _IMP_atom.ATOMPDBSelector___repr__(self)
10270 return _object_cast_to_ATOMPDBSelector(o)
10271 get_from = staticmethod(get_from)
10273 ATOMPDBSelector_swigregister = _IMP_atom.ATOMPDBSelector_swigregister
10274 ATOMPDBSelector_swigregister(ATOMPDBSelector)
10276 class CAlphaPDBSelector(NonAlternativePDBSelector):
10277 """Proxy of C++ IMP::atom::CAlphaPDBSelector class"""
10278 __swig_setmethods__ = {}
10279 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10280 __setattr__ =
lambda self, name, value: _swig_setattr(self, CAlphaPDBSelector, name, value)
10281 __swig_getmethods__ = {}
10282 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10283 __getattr__ =
lambda self, name: _swig_getattr(self, CAlphaPDBSelector, name)
10284 def __init__(self, name="CAlphaPDBSelector%1%"):
10286 __init__(IMP::atom::CAlphaPDBSelector self, std::string name="CAlphaPDBSelector%1%") -> CAlphaPDBSelector
10287 __init__(IMP::atom::CAlphaPDBSelector self) -> CAlphaPDBSelector
10289 this = _IMP_atom.new_CAlphaPDBSelector(name)
10290 try: self.this.append(this)
10291 except: self.this = this
10293 """__str__(CAlphaPDBSelector self) -> std::string"""
10294 return _IMP_atom.CAlphaPDBSelector___str__(self)
10296 def __repr__(self):
10297 """__repr__(CAlphaPDBSelector self) -> std::string"""
10298 return _IMP_atom.CAlphaPDBSelector___repr__(self)
10301 return _object_cast_to_CAlphaPDBSelector(o)
10302 get_from = staticmethod(get_from)
10304 CAlphaPDBSelector_swigregister = _IMP_atom.CAlphaPDBSelector_swigregister
10305 CAlphaPDBSelector_swigregister(CAlphaPDBSelector)
10307 class CBetaPDBSelector(NonAlternativePDBSelector):
10308 """Proxy of C++ IMP::atom::CBetaPDBSelector class"""
10309 __swig_setmethods__ = {}
10310 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10311 __setattr__ =
lambda self, name, value: _swig_setattr(self, CBetaPDBSelector, name, value)
10312 __swig_getmethods__ = {}
10313 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10314 __getattr__ =
lambda self, name: _swig_getattr(self, CBetaPDBSelector, name)
10315 def __init__(self, name="CBetaPDBSelector%1%"):
10317 __init__(IMP::atom::CBetaPDBSelector self, std::string name="CBetaPDBSelector%1%") -> CBetaPDBSelector
10318 __init__(IMP::atom::CBetaPDBSelector self) -> CBetaPDBSelector
10320 this = _IMP_atom.new_CBetaPDBSelector(name)
10321 try: self.this.append(this)
10322 except: self.this = this
10324 """__str__(CBetaPDBSelector self) -> std::string"""
10325 return _IMP_atom.CBetaPDBSelector___str__(self)
10327 def __repr__(self):
10328 """__repr__(CBetaPDBSelector self) -> std::string"""
10329 return _IMP_atom.CBetaPDBSelector___repr__(self)
10332 return _object_cast_to_CBetaPDBSelector(o)
10333 get_from = staticmethod(get_from)
10335 CBetaPDBSelector_swigregister = _IMP_atom.CBetaPDBSelector_swigregister
10336 CBetaPDBSelector_swigregister(CBetaPDBSelector)
10338 class CPDBSelector(NonAlternativePDBSelector):
10339 """Proxy of C++ IMP::atom::CPDBSelector class"""
10340 __swig_setmethods__ = {}
10341 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10342 __setattr__ =
lambda self, name, value: _swig_setattr(self, CPDBSelector, name, value)
10343 __swig_getmethods__ = {}
10344 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10345 __getattr__ =
lambda self, name: _swig_getattr(self, CPDBSelector, name)
10346 def __init__(self, name="CPDBSelector%1%"):
10348 __init__(IMP::atom::CPDBSelector self, std::string name="CPDBSelector%1%") -> CPDBSelector
10349 __init__(IMP::atom::CPDBSelector self) -> CPDBSelector
10351 this = _IMP_atom.new_CPDBSelector(name)
10352 try: self.this.append(this)
10353 except: self.this = this
10355 """__str__(CPDBSelector self) -> std::string"""
10356 return _IMP_atom.CPDBSelector___str__(self)
10358 def __repr__(self):
10359 """__repr__(CPDBSelector self) -> std::string"""
10360 return _IMP_atom.CPDBSelector___repr__(self)
10363 return _object_cast_to_CPDBSelector(o)
10364 get_from = staticmethod(get_from)
10366 CPDBSelector_swigregister = _IMP_atom.CPDBSelector_swigregister
10367 CPDBSelector_swigregister(CPDBSelector)
10369 class NPDBSelector(NonAlternativePDBSelector):
10370 """Proxy of C++ IMP::atom::NPDBSelector class"""
10371 __swig_setmethods__ = {}
10372 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10373 __setattr__ =
lambda self, name, value: _swig_setattr(self, NPDBSelector, name, value)
10374 __swig_getmethods__ = {}
10375 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10376 __getattr__ =
lambda self, name: _swig_getattr(self, NPDBSelector, name)
10377 def __init__(self, name="NPDBSelector%1%"):
10379 __init__(IMP::atom::NPDBSelector self, std::string name="NPDBSelector%1%") -> NPDBSelector
10380 __init__(IMP::atom::NPDBSelector self) -> NPDBSelector
10382 this = _IMP_atom.new_NPDBSelector(name)
10383 try: self.this.append(this)
10384 except: self.this = this
10386 """__str__(NPDBSelector self) -> std::string"""
10387 return _IMP_atom.NPDBSelector___str__(self)
10389 def __repr__(self):
10390 """__repr__(NPDBSelector self) -> std::string"""
10391 return _IMP_atom.NPDBSelector___repr__(self)
10394 return _object_cast_to_NPDBSelector(o)
10395 get_from = staticmethod(get_from)
10397 NPDBSelector_swigregister = _IMP_atom.NPDBSelector_swigregister
10398 NPDBSelector_swigregister(NPDBSelector)
10400 class AllPDBSelector(PDBSelector):
10401 """Proxy of C++ IMP::atom::AllPDBSelector class"""
10402 __swig_setmethods__ = {}
10403 for _s
in [PDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10404 __setattr__ =
lambda self, name, value: _swig_setattr(self, AllPDBSelector, name, value)
10405 __swig_getmethods__ = {}
10406 for _s
in [PDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10407 __getattr__ =
lambda self, name: _swig_getattr(self, AllPDBSelector, name)
10408 def __init__(self, name="AllPDBSelector%1%"):
10410 __init__(IMP::atom::AllPDBSelector self, std::string name="AllPDBSelector%1%") -> AllPDBSelector
10411 __init__(IMP::atom::AllPDBSelector self) -> AllPDBSelector
10413 this = _IMP_atom.new_AllPDBSelector(name)
10414 try: self.this.append(this)
10415 except: self.this = this
10416 def get_version_info(self):
10417 """get_version_info(AllPDBSelector self) -> VersionInfo"""
10418 return _IMP_atom.AllPDBSelector_get_version_info(self)
10421 """__str__(AllPDBSelector self) -> std::string"""
10422 return _IMP_atom.AllPDBSelector___str__(self)
10424 def __repr__(self):
10425 """__repr__(AllPDBSelector self) -> std::string"""
10426 return _IMP_atom.AllPDBSelector___repr__(self)
10429 return _object_cast_to_AllPDBSelector(o)
10430 get_from = staticmethod(get_from)
10432 AllPDBSelector_swigregister = _IMP_atom.AllPDBSelector_swigregister
10433 AllPDBSelector_swigregister(AllPDBSelector)
10435 class ChainPDBSelector(NonAlternativePDBSelector):
10436 """Proxy of C++ IMP::atom::ChainPDBSelector class"""
10437 __swig_setmethods__ = {}
10438 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10439 __setattr__ =
lambda self, name, value: _swig_setattr(self, ChainPDBSelector, name, value)
10440 __swig_getmethods__ = {}
10441 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10442 __getattr__ =
lambda self, name: _swig_getattr(self, ChainPDBSelector, name)
10443 def __init__(self, *args):
10445 __init__(IMP::atom::ChainPDBSelector self, std::string const & chains, std::string name="ChainPDBSelector%1%") -> ChainPDBSelector
10446 __init__(IMP::atom::ChainPDBSelector self, std::string const & chains) -> ChainPDBSelector
10448 this = _IMP_atom.new_ChainPDBSelector(*args)
10449 try: self.this.append(this)
10450 except: self.this = this
10452 """__str__(ChainPDBSelector self) -> std::string"""
10453 return _IMP_atom.ChainPDBSelector___str__(self)
10455 def __repr__(self):
10456 """__repr__(ChainPDBSelector self) -> std::string"""
10457 return _IMP_atom.ChainPDBSelector___repr__(self)
10460 return _object_cast_to_ChainPDBSelector(o)
10461 get_from = staticmethod(get_from)
10463 ChainPDBSelector_swigregister = _IMP_atom.ChainPDBSelector_swigregister
10464 ChainPDBSelector_swigregister(ChainPDBSelector)
10466 class WaterPDBSelector(NonAlternativePDBSelector):
10467 """Proxy of C++ IMP::atom::WaterPDBSelector class"""
10468 __swig_setmethods__ = {}
10469 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10470 __setattr__ =
lambda self, name, value: _swig_setattr(self, WaterPDBSelector, name, value)
10471 __swig_getmethods__ = {}
10472 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10473 __getattr__ =
lambda self, name: _swig_getattr(self, WaterPDBSelector, name)
10474 def __init__(self, name="WaterPDBSelector%1%"):
10476 __init__(IMP::atom::WaterPDBSelector self, std::string name="WaterPDBSelector%1%") -> WaterPDBSelector
10477 __init__(IMP::atom::WaterPDBSelector self) -> WaterPDBSelector
10479 this = _IMP_atom.new_WaterPDBSelector(name)
10480 try: self.this.append(this)
10481 except: self.this = this
10483 """__str__(WaterPDBSelector self) -> std::string"""
10484 return _IMP_atom.WaterPDBSelector___str__(self)
10486 def __repr__(self):
10487 """__repr__(WaterPDBSelector self) -> std::string"""
10488 return _IMP_atom.WaterPDBSelector___repr__(self)
10491 return _object_cast_to_WaterPDBSelector(o)
10492 get_from = staticmethod(get_from)
10494 WaterPDBSelector_swigregister = _IMP_atom.WaterPDBSelector_swigregister
10495 WaterPDBSelector_swigregister(WaterPDBSelector)
10497 class HydrogenPDBSelector(NonAlternativePDBSelector):
10498 """Proxy of C++ IMP::atom::HydrogenPDBSelector class"""
10499 __swig_setmethods__ = {}
10500 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10501 __setattr__ =
lambda self, name, value: _swig_setattr(self, HydrogenPDBSelector, name, value)
10502 __swig_getmethods__ = {}
10503 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10504 __getattr__ =
lambda self, name: _swig_getattr(self, HydrogenPDBSelector, name)
10505 def __init__(self, name="HydrogenPDBSelector%1%"):
10507 __init__(IMP::atom::HydrogenPDBSelector self, std::string name="HydrogenPDBSelector%1%") -> HydrogenPDBSelector
10508 __init__(IMP::atom::HydrogenPDBSelector self) -> HydrogenPDBSelector
10510 this = _IMP_atom.new_HydrogenPDBSelector(name)
10511 try: self.this.append(this)
10512 except: self.this = this
10514 """__str__(HydrogenPDBSelector self) -> std::string"""
10515 return _IMP_atom.HydrogenPDBSelector___str__(self)
10517 def __repr__(self):
10518 """__repr__(HydrogenPDBSelector self) -> std::string"""
10519 return _IMP_atom.HydrogenPDBSelector___repr__(self)
10522 return _object_cast_to_HydrogenPDBSelector(o)
10523 get_from = staticmethod(get_from)
10525 HydrogenPDBSelector_swigregister = _IMP_atom.HydrogenPDBSelector_swigregister
10526 HydrogenPDBSelector_swigregister(HydrogenPDBSelector)
10528 class NonWaterNonHydrogenPDBSelector(NonAlternativePDBSelector):
10529 """Proxy of C++ IMP::atom::NonWaterNonHydrogenPDBSelector class"""
10530 __swig_setmethods__ = {}
10531 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10532 __setattr__ =
lambda self, name, value: _swig_setattr(self, NonWaterNonHydrogenPDBSelector, name, value)
10533 __swig_getmethods__ = {}
10534 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10535 __getattr__ =
lambda self, name: _swig_getattr(self, NonWaterNonHydrogenPDBSelector, name)
10536 def __init__(self, *args):
10538 __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self, std::string name) -> NonWaterNonHydrogenPDBSelector
10539 __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self) -> NonWaterNonHydrogenPDBSelector
10541 this = _IMP_atom.new_NonWaterNonHydrogenPDBSelector(*args)
10542 try: self.this.append(this)
10543 except: self.this = this
10545 """__str__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
10546 return _IMP_atom.NonWaterNonHydrogenPDBSelector___str__(self)
10548 def __repr__(self):
10549 """__repr__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
10550 return _IMP_atom.NonWaterNonHydrogenPDBSelector___repr__(self)
10553 return _object_cast_to_NonWaterNonHydrogenPDBSelector(o)
10554 get_from = staticmethod(get_from)
10556 NonWaterNonHydrogenPDBSelector_swigregister = _IMP_atom.NonWaterNonHydrogenPDBSelector_swigregister
10557 NonWaterNonHydrogenPDBSelector_swigregister(NonWaterNonHydrogenPDBSelector)
10559 class NonWaterPDBSelector(NonAlternativePDBSelector):
10560 """Proxy of C++ IMP::atom::NonWaterPDBSelector class"""
10561 __swig_setmethods__ = {}
10562 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10563 __setattr__ =
lambda self, name, value: _swig_setattr(self, NonWaterPDBSelector, name, value)
10564 __swig_getmethods__ = {}
10565 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10566 __getattr__ =
lambda self, name: _swig_getattr(self, NonWaterPDBSelector, name)
10567 def __init__(self, *args):
10569 __init__(IMP::atom::NonWaterPDBSelector self, std::string name) -> NonWaterPDBSelector
10570 __init__(IMP::atom::NonWaterPDBSelector self) -> NonWaterPDBSelector
10572 this = _IMP_atom.new_NonWaterPDBSelector(*args)
10573 try: self.this.append(this)
10574 except: self.this = this
10576 """__str__(NonWaterPDBSelector self) -> std::string"""
10577 return _IMP_atom.NonWaterPDBSelector___str__(self)
10579 def __repr__(self):
10580 """__repr__(NonWaterPDBSelector self) -> std::string"""
10581 return _IMP_atom.NonWaterPDBSelector___repr__(self)
10584 return _object_cast_to_NonWaterPDBSelector(o)
10585 get_from = staticmethod(get_from)
10587 NonWaterPDBSelector_swigregister = _IMP_atom.NonWaterPDBSelector_swigregister
10588 NonWaterPDBSelector_swigregister(NonWaterPDBSelector)
10590 class BackbonePDBSelector(NonWaterNonHydrogenPDBSelector):
10591 """Proxy of C++ IMP::atom::BackbonePDBSelector class"""
10592 __swig_setmethods__ = {}
10593 for _s
in [NonWaterNonHydrogenPDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10594 __setattr__ =
lambda self, name, value: _swig_setattr(self, BackbonePDBSelector, name, value)
10595 __swig_getmethods__ = {}
10596 for _s
in [NonWaterNonHydrogenPDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10597 __getattr__ =
lambda self, name: _swig_getattr(self, BackbonePDBSelector, name)
10598 def __init__(self, name="BackbonePDBSelector%1%"):
10600 __init__(IMP::atom::BackbonePDBSelector self, std::string name="BackbonePDBSelector%1%") -> BackbonePDBSelector
10601 __init__(IMP::atom::BackbonePDBSelector self) -> BackbonePDBSelector
10603 this = _IMP_atom.new_BackbonePDBSelector(name)
10604 try: self.this.append(this)
10605 except: self.this = this
10607 """__str__(BackbonePDBSelector self) -> std::string"""
10608 return _IMP_atom.BackbonePDBSelector___str__(self)
10610 def __repr__(self):
10611 """__repr__(BackbonePDBSelector self) -> std::string"""
10612 return _IMP_atom.BackbonePDBSelector___repr__(self)
10615 return _object_cast_to_BackbonePDBSelector(o)
10616 get_from = staticmethod(get_from)
10618 BackbonePDBSelector_swigregister = _IMP_atom.BackbonePDBSelector_swigregister
10619 BackbonePDBSelector_swigregister(BackbonePDBSelector)
10621 class PPDBSelector(NonAlternativePDBSelector):
10622 """Proxy of C++ IMP::atom::PPDBSelector class"""
10623 __swig_setmethods__ = {}
10624 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10625 __setattr__ =
lambda self, name, value: _swig_setattr(self, PPDBSelector, name, value)
10626 __swig_getmethods__ = {}
10627 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10628 __getattr__ =
lambda self, name: _swig_getattr(self, PPDBSelector, name)
10629 def __init__(self, name="PPDBSelector%1%"):
10631 __init__(IMP::atom::PPDBSelector self, std::string name="PPDBSelector%1%") -> PPDBSelector
10632 __init__(IMP::atom::PPDBSelector self) -> PPDBSelector
10634 this = _IMP_atom.new_PPDBSelector(name)
10635 try: self.this.append(this)
10636 except: self.this = this
10638 """__str__(PPDBSelector self) -> std::string"""
10639 return _IMP_atom.PPDBSelector___str__(self)
10641 def __repr__(self):
10642 """__repr__(PPDBSelector self) -> std::string"""
10643 return _IMP_atom.PPDBSelector___repr__(self)
10646 return _object_cast_to_PPDBSelector(o)
10647 get_from = staticmethod(get_from)
10649 PPDBSelector_swigregister = _IMP_atom.PPDBSelector_swigregister
10650 PPDBSelector_swigregister(PPDBSelector)
10652 class AndPDBSelector(PDBSelector):
10653 """Proxy of C++ IMP::atom::AndPDBSelector class"""
10654 __swig_setmethods__ = {}
10655 for _s
in [PDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10656 __setattr__ =
lambda self, name, value: _swig_setattr(self, AndPDBSelector, name, value)
10657 __swig_getmethods__ = {}
10658 for _s
in [PDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10659 __getattr__ =
lambda self, name: _swig_getattr(self, AndPDBSelector, name)
10660 def get_version_info(self):
10661 """get_version_info(AndPDBSelector self) -> VersionInfo"""
10662 return _IMP_atom.AndPDBSelector_get_version_info(self)
10664 def __init__(self, *args):
10665 """__init__(IMP::atom::AndPDBSelector self, PDBSelector a, PDBSelector b) -> AndPDBSelector"""
10666 this = _IMP_atom.new_AndPDBSelector(*args)
10667 try: self.this.append(this)
10668 except: self.this = this
10670 """__str__(AndPDBSelector self) -> std::string"""
10671 return _IMP_atom.AndPDBSelector___str__(self)
10673 def __repr__(self):
10674 """__repr__(AndPDBSelector self) -> std::string"""
10675 return _IMP_atom.AndPDBSelector___repr__(self)
10678 return _object_cast_to_AndPDBSelector(o)
10679 get_from = staticmethod(get_from)
10681 AndPDBSelector_swigregister = _IMP_atom.AndPDBSelector_swigregister
10682 AndPDBSelector_swigregister(AndPDBSelector)
10684 class OrPDBSelector(PDBSelector):
10685 """Proxy of C++ IMP::atom::OrPDBSelector class"""
10686 __swig_setmethods__ = {}
10687 for _s
in [PDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10688 __setattr__ =
lambda self, name, value: _swig_setattr(self, OrPDBSelector, name, value)
10689 __swig_getmethods__ = {}
10690 for _s
in [PDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10691 __getattr__ =
lambda self, name: _swig_getattr(self, OrPDBSelector, name)
10692 def get_version_info(self):
10693 """get_version_info(OrPDBSelector self) -> VersionInfo"""
10694 return _IMP_atom.OrPDBSelector_get_version_info(self)
10696 def __init__(self, *args):
10697 """__init__(IMP::atom::OrPDBSelector self, PDBSelector a, PDBSelector b) -> OrPDBSelector"""
10698 this = _IMP_atom.new_OrPDBSelector(*args)
10699 try: self.this.append(this)
10700 except: self.this = this
10702 """__str__(OrPDBSelector self) -> std::string"""
10703 return _IMP_atom.OrPDBSelector___str__(self)
10705 def __repr__(self):
10706 """__repr__(OrPDBSelector self) -> std::string"""
10707 return _IMP_atom.OrPDBSelector___repr__(self)
10710 return _object_cast_to_OrPDBSelector(o)
10711 get_from = staticmethod(get_from)
10713 OrPDBSelector_swigregister = _IMP_atom.OrPDBSelector_swigregister
10714 OrPDBSelector_swigregister(OrPDBSelector)
10716 class NotPDBSelector(PDBSelector):
10717 """Proxy of C++ IMP::atom::NotPDBSelector class"""
10718 __swig_setmethods__ = {}
10719 for _s
in [PDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10720 __setattr__ =
lambda self, name, value: _swig_setattr(self, NotPDBSelector, name, value)
10721 __swig_getmethods__ = {}
10722 for _s
in [PDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10723 __getattr__ =
lambda self, name: _swig_getattr(self, NotPDBSelector, name)
10724 def get_version_info(self):
10725 """get_version_info(NotPDBSelector self) -> VersionInfo"""
10726 return _IMP_atom.NotPDBSelector_get_version_info(self)
10728 def __init__(self, *args):
10729 """__init__(IMP::atom::NotPDBSelector self, PDBSelector a) -> NotPDBSelector"""
10730 this = _IMP_atom.new_NotPDBSelector(*args)
10731 try: self.this.append(this)
10732 except: self.this = this
10734 """__str__(NotPDBSelector self) -> std::string"""
10735 return _IMP_atom.NotPDBSelector___str__(self)
10737 def __repr__(self):
10738 """__repr__(NotPDBSelector self) -> std::string"""
10739 return _IMP_atom.NotPDBSelector___repr__(self)
10742 return _object_cast_to_NotPDBSelector(o)
10743 get_from = staticmethod(get_from)
10745 NotPDBSelector_swigregister = _IMP_atom.NotPDBSelector_swigregister
10746 NotPDBSelector_swigregister(NotPDBSelector)
10749 def get_default_pdb_selector():
10750 """get_default_pdb_selector() -> PDBSelector"""
10751 return _IMP_atom.get_default_pdb_selector()
10755 read_pdb(TextInput input, Model model, PDBSelector selector=IMP::atom::get_default_pdb_selector(),
10756 bool select_first_model=True, bool no_radii=False) -> Hierarchy
10757 read_pdb(TextInput input, Model model, PDBSelector selector=IMP::atom::get_default_pdb_selector(),
10758 bool select_first_model=True) -> Hierarchy
10759 read_pdb(TextInput input, Model model, PDBSelector selector=IMP::atom::get_default_pdb_selector()) -> Hierarchy
10760 read_pdb(TextInput input, Model model) -> Hierarchy
10761 read_pdb(TextInput input, int model, Hierarchy h)
10763 return _IMP_atom.read_pdb(*args)
10767 read_multimodel_pdb(TextInput input, Model model, PDBSelector selector=IMP::atom::get_default_pdb_selector(),
10768 bool noradii=False) -> IMP::atom::Hierarchies
10769 read_multimodel_pdb(TextInput input, Model model, PDBSelector selector=IMP::atom::get_default_pdb_selector()) -> IMP::atom::Hierarchies
10770 read_multimodel_pdb(TextInput input, Model model) -> IMP::atom::Hierarchies
10772 return _IMP_atom.read_multimodel_pdb(*args)
10776 write_pdb(Selection mhd, TextOutput out, unsigned int model=1)
10777 write_pdb(Selection mhd, TextOutput out)
10779 return _IMP_atom.write_pdb(*args)
10783 write_pdb_of_c_alphas(Selection mhd, TextOutput out, unsigned int model=1)
10784 write_pdb_of_c_alphas(Selection mhd, TextOutput out)
10786 return _IMP_atom.write_pdb_of_c_alphas(*args)
10789 """write_multimodel_pdb(IMP::atom::Hierarchies const & mhd, TextOutput out)"""
10790 return _IMP_atom.write_multimodel_pdb(*args)
10792 def get_pdb_string(*args):
10794 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA, ResidueType rt=ALA, char chain=' ',
10795 int res_index=1, char res_icode=' ', double occpancy=1.00, double tempFactor=0.00,
10796 IMP::atom::Element e=C) -> std::string
10797 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA, ResidueType rt=ALA, char chain=' ',
10798 int res_index=1, char res_icode=' ', double occpancy=1.00, double tempFactor=0.00) -> std::string
10799 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA, ResidueType rt=ALA, char chain=' ',
10800 int res_index=1, char res_icode=' ', double occpancy=1.00) -> std::string
10801 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA, ResidueType rt=ALA, char chain=' ',
10802 int res_index=1, char res_icode=' ') -> std::string
10803 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA, ResidueType rt=ALA, char chain=' ',
10804 int res_index=1) -> std::string
10805 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA, ResidueType rt=ALA, char chain=' ') -> std::string
10806 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA, ResidueType rt=ALA) -> std::string
10807 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_CA) -> std::string
10808 get_pdb_string(Vector3D v, int index=-1) -> std::string
10809 get_pdb_string(Vector3D v) -> std::string
10811 return _IMP_atom.get_pdb_string(*args)
10813 def get_pdb_conect_record_string(*args):
10814 """get_pdb_conect_record_string(int arg1, int arg2) -> std::string"""
10815 return _IMP_atom.get_pdb_conect_record_string(*args)
10817 """Proxy of C++ IMP::atom::WritePDBOptimizerState class"""
10818 __swig_setmethods__ = {}
10820 __setattr__ =
lambda self, name, value: _swig_setattr(self, WritePDBOptimizerState, name, value)
10821 __swig_getmethods__ = {}
10823 __getattr__ =
lambda self, name: _swig_getattr(self, WritePDBOptimizerState, name)
10824 def __init__(self, *args):
10826 __init__(IMP::atom::WritePDBOptimizerState self, Model m, _ParticleIndexesAdaptor pis, std::string filename) -> WritePDBOptimizerState
10827 __init__(IMP::atom::WritePDBOptimizerState self, IMP::atom::Hierarchies const mh, std::string filename) -> WritePDBOptimizerState
10829 this = _IMP_atom.new_WritePDBOptimizerState(*args)
10830 try: self.this.append(this)
10831 except: self.this = this
10832 def get_version_info(self):
10833 """get_version_info(WritePDBOptimizerState self) -> VersionInfo"""
10834 return _IMP_atom.WritePDBOptimizerState_get_version_info(self)
10837 """__str__(WritePDBOptimizerState self) -> std::string"""
10838 return _IMP_atom.WritePDBOptimizerState___str__(self)
10840 def __repr__(self):
10841 """__repr__(WritePDBOptimizerState self) -> std::string"""
10842 return _IMP_atom.WritePDBOptimizerState___repr__(self)
10845 return _object_cast_to_WritePDBOptimizerState(o)
10846 get_from = staticmethod(get_from)
10848 WritePDBOptimizerState_swigregister = _IMP_atom.WritePDBOptimizerState_swigregister
10849 WritePDBOptimizerState_swigregister(WritePDBOptimizerState)
10853 """get_kt(double T) -> double"""
10854 return _IMP_atom.get_kt(*args)
10858 show_molecular_hierarchy(Hierarchy h, _ostream out=std::cout) -> _ostream
10859 show_molecular_hierarchy(Hierarchy h) -> _ostream
10861 return _IMP_atom.show_molecular_hierarchy(*args)
10862 class CHARMMBond(_object):
10863 """Proxy of C++ IMP::atom::CHARMMConnection<(2)> class"""
10864 __swig_setmethods__ = {}
10865 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMBond, name, value)
10866 __swig_getmethods__ = {}
10867 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMBond, name)
10868 __repr__ = _swig_repr
10869 def __init__(self, *args):
10870 """__init__(IMP::atom::CHARMMConnection<(2)> self, IMP::Strings const & atoms) -> CHARMMBond"""
10871 this = _IMP_atom.new_CHARMMBond(*args)
10872 try: self.this.append(this)
10873 except: self.this = this
10874 def get_endpoint(self, *args):
10875 """get_endpoint(CHARMMBond self, unsigned int i) -> CHARMMBondEndpoint"""
10876 return _IMP_atom.CHARMMBond_get_endpoint(self, *args)
10878 def get_contains_atom(self, *args):
10879 """get_contains_atom(CHARMMBond self, std::string name) -> bool"""
10880 return _IMP_atom.CHARMMBond_get_contains_atom(self, *args)
10882 def show(self, *args):
10884 show(CHARMMBond self, _ostream out=std::cout)
10885 show(CHARMMBond self)
10887 return _IMP_atom.CHARMMBond_show(self, *args)
10889 __swig_destroy__ = _IMP_atom.delete_CHARMMBond
10890 __del__ =
lambda self :
None;
10891 CHARMMBond_swigregister = _IMP_atom.CHARMMBond_swigregister
10892 CHARMMBond_swigregister(CHARMMBond)
10894 class CHARMMAngle(_object):
10895 """Proxy of C++ IMP::atom::CHARMMConnection<(3)> class"""
10896 __swig_setmethods__ = {}
10897 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMAngle, name, value)
10898 __swig_getmethods__ = {}
10899 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMAngle, name)
10900 __repr__ = _swig_repr
10901 def __init__(self, *args):
10902 """__init__(IMP::atom::CHARMMConnection<(3)> self, IMP::Strings const & atoms) -> CHARMMAngle"""
10903 this = _IMP_atom.new_CHARMMAngle(*args)
10904 try: self.this.append(this)
10905 except: self.this = this
10906 def get_endpoint(self, *args):
10907 """get_endpoint(CHARMMAngle self, unsigned int i) -> CHARMMBondEndpoint"""
10908 return _IMP_atom.CHARMMAngle_get_endpoint(self, *args)
10910 def get_contains_atom(self, *args):
10911 """get_contains_atom(CHARMMAngle self, std::string name) -> bool"""
10912 return _IMP_atom.CHARMMAngle_get_contains_atom(self, *args)
10914 def show(self, *args):
10916 show(CHARMMAngle self, _ostream out=std::cout)
10917 show(CHARMMAngle self)
10919 return _IMP_atom.CHARMMAngle_show(self, *args)
10921 __swig_destroy__ = _IMP_atom.delete_CHARMMAngle
10922 __del__ =
lambda self :
None;
10923 CHARMMAngle_swigregister = _IMP_atom.CHARMMAngle_swigregister
10924 CHARMMAngle_swigregister(CHARMMAngle)
10927 def _get_native_overlap_cpp(*args):
10929 _get_native_overlap_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m2,
10930 double threshold) -> double
10932 return _IMP_atom._get_native_overlap_cpp(*args)
10934 def _get_drmsd_cpp(*args):
10935 """_get_drmsd_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m0, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1) -> double"""
10936 return _IMP_atom._get_drmsd_cpp(*args)
10938 def _get_drmsd_Q_cpp(*args):
10940 _get_drmsd_Q_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m0, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1,
10941 double threshold) -> double
10943 return _IMP_atom._get_drmsd_Q_cpp(*args)
10945 def _get_drms_cpp(*args):
10946 """_get_drms_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m2) -> double"""
10947 return _IMP_atom._get_drms_cpp(*args)
10949 def _get_rigid_bodies_drms_cpp(*args):
10951 _get_rigid_bodies_drms_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m2,
10952 IMP::IntRanges const & ranges) -> double
10954 return _IMP_atom._get_rigid_bodies_drms_cpp(*args)
10956 va= [IMP.algebra.get_vector(x)
for x
in a]
10957 vb= [IMP.algebra.get_vector(x)
for x
in b]
10958 return _get_native_overlap_cpp(va, vb, d)
10961 va= [IMP.algebra.get_vector(x)
for x
in a]
10962 vb= [IMP.algebra.get_vector(x)
for x
in b]
10963 return _get_drmsd_cpp(va, vb)
10966 va= [IMP.algebra.get_vector(x)
for x
in a]
10967 vb= [IMP.algebra.get_vector(x)
for x
in b]
10968 return _get_drms_cpp(va, vb)
10971 va= [IMP.algebra.get_vector(x)
for x
in a]
10972 vb= [IMP.algebra.get_vector(x)
for x
in b]
10973 return _get_drmsd_Q_cpp(va, vb, t)
10976 va= [IMP.algebra.get_vector(x)
for x
in a]
10977 vb= [IMP.algebra.get_vector(x)
for x
in b]
10979 return _get_rigid_bodies_drms_cpp(va, vb, ranges)
10983 def get_module_version():
10984 """get_module_version() -> std::string const"""
10985 return _IMP_atom.get_module_version()
10987 def get_example_path(*args):
10988 """get_example_path(std::string fname) -> std::string"""
10989 return _IMP_atom.get_example_path(*args)
10991 def get_data_path(*args):
10992 """get_data_path(std::string fname) -> std::string"""
10993 return _IMP_atom.get_data_path(*args)
10994 import _version_check
10995 _version_check.check_version(get_module_version())
A base class for geometry contained in particles.
AtomType add_atom_type(std::string name, Element e)
Create a new AtomType.
Hierarchies get_leaves(Hierarchy h)
double get_kt(double T)
Return kT for a given temperature.
double get_volume_from_residue_type(ResidueType rt)
Return an estimate for the volume of a given residue.
CHARMMParameters * get_heavy_atom_CHARMM_parameters()
Float get_secondary_structure_match_score(SecondaryStructureResidue ssr1, SecondaryStructureResidue ssr2)
Compares the secondary structure probabilities of two residues.
double get_rigid_bodies_drms(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2, const IMP::IntRanges &ranges)
Hierarchies read_multimodel_pdb(base::TextInput input, kernel::Model *model, PDBSelector *selector=get_default_pdb_selector())
Chain get_chain(Hierarchy h)
Atoms get_phi_dihedral_atoms(Residue rd)
Return the atoms comprising the phi dihedral.
void write_pdb(const Selection &mhd, base::TextOutput out, unsigned int model=1)
void show_molecular_hierarchy(Hierarchy h)
Print out the molecular hierarchy.
double get_drms(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2)
double get_einstein_rotational_diffusion_coefficient(double r)
algebra::Sphere3D get_bounding_sphere(const Hierarchy &h)
kernel::ParticlesTemp get_order(const Subset &s, const SubsetFilterTables &sft)
void remove_charmm_untyped_atoms(Hierarchy hierarchy)
Remove any atom from the Hierarchy that does not have a CHARMM type.
Ints get_index(const kernel::ParticlesTemp &particles, const Subset &subset, const Subsets &excluded)
double get_protein_density_from_reference(ProteinDensityReference densityReference)
Hierarchy create_simplified_from_volume(Hierarchy h, double resolution)
void setup_as_approximation(kernel::Particle *h, const kernel::ParticlesTemp &other)
double get_native_overlap(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2, double threshold)
Computes the native overlap between two sets of 3D points.
Various classes to hold sets of particles.
The base class for geometry.
IMP::core::RigidBody create_compatible_rigid_body(Hierarchy h, Hierarchy reference)
Rigidify a molecule or collection of molecules.
Hierarchy create_simplified_along_backbone(Hierarchy input, int num_res, bool keep_detailed=false)
Hierarchy create_clone(Hierarchy d)
Clone the Hierarchy.
double get_drmsd(const Vector3DsOrXYZs0 &m0, const Vector3DsOrXYZs1 &m1)
Calculate distance the root mean square deviation between two sets of 3D points.
SecondaryStructureResidues setup_coarse_secondary_structure_residues(const kernel::Particles &ssr_ps, kernel::Model *mdl, int coarse_factor, int start_res_num, bool winner_takes_all_per_res=false)
double get_mass(ResidueType c)
Get the mass from the residue type.
Shared optimizer state that is invoked upon commitment of new coordinates.
void add_radii(Hierarchy d, const ForceFieldParameters *ffp=get_all_atom_CHARMM_parameters(), FloatKey radius_key=FloatKey("radius"))
A base class for geometry from a set of particles.
double get_dihedral(XYZ a, XYZ b, XYZ c, XYZ d)
Compute the dihedral angle (in radians) between the four particles.
ParticlesTemp get_particles(kernel::Model *m, const ParticleIndexes &ps)
double get_mass_from_number_of_residues(unsigned int num_aa)
Estimate the mass of a protein from the number of amino acids.
Make CGAL functionality available to IMP.
double get_resolution(kernel::Model *m, kernel::ParticleIndex pi)
void set_check_level(CheckLevel tf)
Control runtime checks in the code.
double get_volume(const Cone3D &g)
Bonds get_internal_bonds(Hierarchy mhd)
Get the bonds internal to this tree.
Low level functionality (logging, error handling, profiling, command line flags etc) that is used by ...
A shared container for Pairs.
void write_multimodel_pdb(const Hierarchies &mhd, base::TextOutput out)
double get_mass_from_volume(double v, ProteinDensityReference ref=ALBER)
Estimate the mass of a protein from its volume.
void destroy_bond(Bond b)
Destroy the bond connecting two particles.
HierarchyTree get_hierarchy_tree(Hierarchy h)
Get a graph for the passed Hierarchy.
Atoms get_charmm_untyped_atoms(Hierarchy hierarchy)
Get all atoms in the Hierarchy that do not have CHARMM types.
kernel::Restraint * create_distance_restraint(const Selection &n0, const Selection &n1, double x0, double k, std::string name="Distance%1%")
bool get_is_heterogen(Hierarchy h)
Return true if the piece of hierarchy should be classified as a heterogen.
char get_one_letter_code(ResidueType c)
Get the 1-letter amino acid code from the residue type.
Atom get_atom(Residue rd, AtomType at)
Return a particle atom from the residue.
Composable functors to implement scores via compile-time composition.
A base class for modifiers of kernel::ParticlesTemp.
kernel::Restraint * create_connectivity_restraint(const Selections &s, double k, std::string name="Connectivity%1%")
Create a restraint connecting the selections.
Bond create_custom_bond(Bonded a, Bonded b, Float length, Float stiffness=-1)
Connect the two wrapped particles by a custom bond.
double get_kd(double na, double nb, double nab, double volume)
Hierarchy read_pdb(base::TextInput input, kernel::Model *model, PDBSelector *selector=get_default_pdb_selector(), bool select_first_model=true)
Abstract class for scoring object(s) of type ParticlePair.
double get_diffusion_angle(double D, double dtfs)
bool get_atom_type_exists(std::string name)
Return true if that atom type already exists.
Hierarchy get_root(Hierarchy h)
Return the root of the hierarchy.
double get_rotational_diffusion_coefficient(const algebra::Rotation3Ds &displacements, double dt)
Hierarchy create_fragment(const Hierarchies &ps)
Create a fragment containing the specified nodes.
FloatPair get_component_placement_score(const core::XYZs &ref1, const core::XYZs &ref2, const core::XYZs &mdl1, const core::XYZs &mdl2)
Measure the difference between two placements of the same set of points.
void transform(Hierarchy h, const algebra::Transformation3D &tr)
Transform a hierarchy. This is aware of rigid bodies.
core::XYZR create_cover(const Selection &s, std::string name=std::string())
double get_volume_from_mass(double m, ProteinDensityReference ref=ALBER)
Estimate the volume of a protein from its mass.
Atoms get_psi_dihedral_atoms(Residue rd)
Return the atoms comprising the psi dihedral.
void write_pdb_of_c_alphas(const Selection &mhd, base::TextOutput out, unsigned int model=1)
Write a hierarchy to a PDB as C_alpha atoms.
Bond create_bond(Bonded a, Bonded b, Int t)
Connect the two wrapped particles by a bond.
Hierarchies get_by_type(Hierarchy mhd, GetByType t)
void add_particles(RMF::FileHandle fh, const kernel::ParticlesTemp &hs)
BoundingBoxD< 3 > get_bounding_box(const Cone3D &g)
Base functionality and abstract base classes for representation, scoring and sampling.
std::string show_graphviz(Graph g)
double get_rmsd(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2)
Hierarchy get_previous_residue(Residue rd)
Return the residue from the same chain with one lower index.
A restraint is a term in an IMP ScoringFunction.
double get_molarity(double n, double volume)
boost::graph HierarchyTree
A graph for representing a Hierarchy so you can view it nicely.
double get_surface_area(const Cone3D &g)
double get_radius_of_gyration(const Vector3Ds &ps)
Return the radius of gyration of a set of points.
Hierarchy read_mol2(base::TextInput mol2_file, kernel::Model *model, Mol2Selector *mol2sel=nullptr)
Create a hierarchy from a Mol2 file.
Hierarchy create_clone_one(Hierarchy d)
Clone the node in the Hierarchy.
A decorator for a particle with x,y,z coordinates.
void write_mol2(Hierarchy rhd, base::TextOutput file_name)
Write a ligand hierarchy as a mol2 file.
Abstract predicate function.
int get_state_index(Hierarchy h)
Walk up the hierarchy to find the current state.
Common base class for heavy weight IMP objects.
Base class for all optimizers.
kernel::Restraint * create_internal_connectivity_restraint(const Selection &s, double k, std::string name="Connectivity%1%")
Create a restraint connecting the selection.
void destroy(Hierarchy d)
Delete the Hierarchy.
void add_protein_ligand_score_data(Hierarchy h)
std::string get_molecule_name(Hierarchy h)
SecondaryStructureResidue setup_coarse_secondary_structure_residue(const kernel::Particles &ssr_ps, kernel::Model *mdl, bool winner_takes_all_per_res=false)
Coarsen some SecondaryStructureResidues.
double get_pairwise_rmsd_score(const core::XYZs &ref1, const core::XYZs &ref2, const core::XYZs &mdl1, const core::XYZs &mdl2)
Measure the RMSD between two placements of the same set of points.
Basic functionality that is expected to be used by a wide variety of IMP users.
General purpose algebraic and geometric methods that are expected to be used by a wide variety of IMP...
void show(Hierarchy h, std::ostream &out=std::cout)
Print out a molecular hierarchy.
Abstract class for scoring object(s) of type Particle.
Residue get_residue(Atom d, bool nothrow=false)
Return the Residue containing this atom.
kernel::Restraint * create_excluded_volume_restraint(const Hierarchies &hs, double resolution=-1)
Hierarchy create_protein(kernel::Model *m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0, double volume=-1)
Create a coarse grained molecule.
void add_dope_score_data(atom::Hierarchy h)
Bond get_bond(Bonded a, Bonded b)
Get the bond between two particles.
base::Vector< VectorD< D > > get_vertices(const BoundingBoxD< D > &bb)
Return a list of the 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)
Walk up the hierarchy to find the current copy index.
A decorator for helping deal with a hierarchy.
double get_maximum_time_step_estimate(BrownianDynamics *bd)
double get_diffusion_coefficient(const algebra::Vector3Ds &displacements, double dt)
double get_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)
Output IMP model data in various file formats.
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()
double get_drmsd_Q(const Vector3DsOrXYZs0 &m0, const Vector3DsOrXYZs1 &m1, double threshold)
DensityMap * get_segment(DensityMap *map_to_segment, int nx_start, int nx_end, int ny_start, int ny_end, int nz_start, int nz_end)
Get a segment of the map according to xyz indexes.
Applies a PairScore to each Pair in a list.
Hierarchy get_next_residue(Residue rd)
Return the residue from the same chain with one higher index.
void add_bonds(Hierarchy d, const ForceFieldParameters *ffp=get_all_atom_CHARMM_parameters())
double get_diffusion_length(double D, double t)
double get_einstein_diffusion_coefficient(double r)
A decorator for a particle with x,y,z coordinates and a radius.