9 from sys
import version_info
10 if version_info >= (2,6,0):
11 def swig_import_helper():
12 from os.path
import dirname
16 fp, pathname, description = imp.find_module(
'_IMP_atom', [dirname(__file__)])
22 _mod = imp.load_module(
'_IMP_atom', fp, pathname, description)
26 _IMP_atom = swig_import_helper()
27 del swig_import_helper
32 _swig_property = property
35 def _swig_setattr_nondynamic(self,class_type,name,value,static=1):
36 if (name ==
"thisown"):
return self.this.own(value)
38 if type(value).__name__ ==
'SwigPyObject':
39 self.__dict__[name] = value
41 method = class_type.__swig_setmethods__.get(name,
None)
42 if method:
return method(self,value)
44 self.__dict__[name] = value
46 raise AttributeError(
"You cannot add attributes to %s" % self)
48 def _swig_setattr(self,class_type,name,value):
49 return _swig_setattr_nondynamic(self,class_type,name,value,0)
51 def _swig_getattr(self,class_type,name):
52 if (name ==
"thisown"):
return self.this.own()
53 method = class_type.__swig_getmethods__.get(name,
None)
54 if method:
return method(self)
55 raise AttributeError(name)
58 try: strthis =
"proxy of " + self.this.__repr__()
60 return "<%s.%s; %s >" % (self.__class__.__module__, self.__class__.__name__, strthis,)
65 except AttributeError:
72 weakref_proxy = weakref.proxy
74 weakref_proxy =
lambda x: x
77 class IMP_ATOM_SwigPyIterator(_object):
78 """Proxy of C++ swig::IMP_ATOM_SwigPyIterator class"""
79 __swig_setmethods__ = {}
80 __setattr__ =
lambda self, name, value: _swig_setattr(self, IMP_ATOM_SwigPyIterator, name, value)
81 __swig_getmethods__ = {}
82 __getattr__ =
lambda self, name: _swig_getattr(self, IMP_ATOM_SwigPyIterator, name)
83 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined - class is abstract")
85 __swig_destroy__ = _IMP_atom.delete_IMP_ATOM_SwigPyIterator
86 __del__ =
lambda self :
None;
88 """value(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
89 return _IMP_atom.IMP_ATOM_SwigPyIterator_value(self)
93 incr(IMP_ATOM_SwigPyIterator self, size_t n=1) -> IMP_ATOM_SwigPyIterator
94 incr(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator
96 return _IMP_atom.IMP_ATOM_SwigPyIterator_incr(self, n)
100 decr(IMP_ATOM_SwigPyIterator self, size_t n=1) -> IMP_ATOM_SwigPyIterator
101 decr(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator
103 return _IMP_atom.IMP_ATOM_SwigPyIterator_decr(self, n)
105 def distance(self, *args):
106 """distance(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> ptrdiff_t"""
107 return _IMP_atom.IMP_ATOM_SwigPyIterator_distance(self, *args)
109 def equal(self, *args):
110 """equal(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
111 return _IMP_atom.IMP_ATOM_SwigPyIterator_equal(self, *args)
114 """copy(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator"""
115 return _IMP_atom.IMP_ATOM_SwigPyIterator_copy(self)
118 """next(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
119 return _IMP_atom.IMP_ATOM_SwigPyIterator_next(self)
122 """__next__(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
123 return _IMP_atom.IMP_ATOM_SwigPyIterator___next__(self)
126 """previous(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
127 return _IMP_atom.IMP_ATOM_SwigPyIterator_previous(self)
129 def advance(self, *args):
130 """advance(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
131 return _IMP_atom.IMP_ATOM_SwigPyIterator_advance(self, *args)
133 def __eq__(self, *args):
134 """__eq__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
135 return _IMP_atom.IMP_ATOM_SwigPyIterator___eq__(self, *args)
137 def __ne__(self, *args):
138 """__ne__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
139 return _IMP_atom.IMP_ATOM_SwigPyIterator___ne__(self, *args)
141 def __iadd__(self, *args):
142 """__iadd__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
143 return _IMP_atom.IMP_ATOM_SwigPyIterator___iadd__(self, *args)
145 def __isub__(self, *args):
146 """__isub__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
147 return _IMP_atom.IMP_ATOM_SwigPyIterator___isub__(self, *args)
149 def __add__(self, *args):
150 """__add__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
151 return _IMP_atom.IMP_ATOM_SwigPyIterator___add__(self, *args)
153 def __sub__(self, *args):
155 __sub__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator
156 __sub__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> ptrdiff_t
158 return _IMP_atom.IMP_ATOM_SwigPyIterator___sub__(self, *args)
160 def __iter__(self):
return self
161 IMP_ATOM_SwigPyIterator_swigregister = _IMP_atom.IMP_ATOM_SwigPyIterator_swigregister
162 IMP_ATOM_SwigPyIterator_swigregister(IMP_ATOM_SwigPyIterator)
169 IMP_HAS_DEPRECATED = _IMP_atom.IMP_HAS_DEPRECATED
170 IMP_DEBUG = _IMP_atom.IMP_DEBUG
171 IMP_RELEASE = _IMP_atom.IMP_RELEASE
172 IMP_SILENT = _IMP_atom.IMP_SILENT
173 IMP_PROGRESS = _IMP_atom.IMP_PROGRESS
174 IMP_TERSE = _IMP_atom.IMP_TERSE
175 IMP_VERBOSE = _IMP_atom.IMP_VERBOSE
176 IMP_NONE = _IMP_atom.IMP_NONE
177 IMP_USAGE = _IMP_atom.IMP_USAGE
178 IMP_INTERNAL = _IMP_atom.IMP_INTERNAL
179 IMP_COMPILER_HAS_AUTO = _IMP_atom.IMP_COMPILER_HAS_AUTO
180 IMP_COMPILER_HAS_DEBUG_VECTOR = _IMP_atom.IMP_COMPILER_HAS_DEBUG_VECTOR
181 IMP_COMPILER_HAS_NULLPTR = _IMP_atom.IMP_COMPILER_HAS_NULLPTR
182 IMP_BASE_HAS_BOOST_RANDOM = _IMP_atom.IMP_BASE_HAS_BOOST_RANDOM
183 IMP_BASE_HAS_GPERFTOOLS = _IMP_atom.IMP_BASE_HAS_GPERFTOOLS
184 IMP_BASE_HAS_LOG4CXX = _IMP_atom.IMP_BASE_HAS_LOG4CXX
185 IMP_BASE_HAS_TCMALLOC_HEAPCHECKER = _IMP_atom.IMP_BASE_HAS_TCMALLOC_HEAPCHECKER
186 IMP_BASE_HAS_TCMALLOC_HEAPPROFILER = _IMP_atom.IMP_BASE_HAS_TCMALLOC_HEAPPROFILER
188 class _DirectorObjects(object):
189 """@internal Simple class to keep references to director objects
190 to prevent premature deletion."""
193 def register(self, obj):
194 """Take a reference to a director object; will only work for
195 refcounted C++ classes"""
196 if hasattr(obj,
'get_ref_count'):
197 self._objects.append(obj)
199 """Only drop our reference and allow cleanup by Python if no other
200 Python references exist (we hold 3 references: one in self._objects,
201 one in x, and one in the argument list for getrefcount) *and* no
202 other C++ references exist (the Python object always holds one)"""
203 objs = [x
for x
in self._objects
if sys.getrefcount(x) > 3 \
204 or x.get_ref_count() > 1]
208 def get_object_count(self):
209 """Get number of director objects (useful for testing only)"""
210 return len(self._objects)
211 _director_objects = _DirectorObjects()
213 DEFAULT_CHECK = _IMP_atom.DEFAULT_CHECK
214 NONE = _IMP_atom.NONE
215 USAGE = _IMP_atom.USAGE
216 USAGE_AND_INTERNAL = _IMP_atom.USAGE_AND_INTERNAL
219 """set_check_level(IMP::base::CheckLevel tf)"""
220 return _IMP_atom.set_check_level(*args)
223 """get_check_level() -> IMP::base::CheckLevel"""
224 return _IMP_atom.get_check_level()
225 class _ostream(_object):
226 """Proxy of C++ std::ostream class"""
227 __swig_setmethods__ = {}
228 __setattr__ =
lambda self, name, value: _swig_setattr(self, _ostream, name, value)
229 __swig_getmethods__ = {}
230 __getattr__ =
lambda self, name: _swig_getattr(self, _ostream, name)
231 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined")
232 __repr__ = _swig_repr
233 def write(self, *args):
234 """write(_ostream self, char const * osa_buf)"""
235 return _IMP_atom._ostream_write(self, *args)
237 _ostream_swigregister = _IMP_atom._ostream_swigregister
238 _ostream_swigregister(_ostream)
240 IMP_COMPILER_HAS_OVERRIDE = _IMP_atom.IMP_COMPILER_HAS_OVERRIDE
241 IMP_COMPILER_HAS_FINAL = _IMP_atom.IMP_COMPILER_HAS_FINAL
243 IMP_CGAL_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CGAL_HAS_BOOST_FILESYSTEM
244 IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS
245 IMP_CGAL_HAS_BOOST_RANDOM = _IMP_atom.IMP_CGAL_HAS_BOOST_RANDOM
246 IMP_CGAL_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CGAL_HAS_BOOST_SYSTEM
248 IMP_ALGEBRA_HAS_IMP_CGAL = _IMP_atom.IMP_ALGEBRA_HAS_IMP_CGAL
249 IMP_ALGEBRA_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_FILESYSTEM
250 IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS
251 IMP_ALGEBRA_HAS_BOOST_RANDOM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_RANDOM
252 IMP_ALGEBRA_HAS_BOOST_SYSTEM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_SYSTEM
253 IMP_ALGEBRA_HAS_CGAL = _IMP_atom.IMP_ALGEBRA_HAS_CGAL
254 IMP_ALGEBRA_HAS_ANN = _IMP_atom.IMP_ALGEBRA_HAS_ANN
256 IMP_KERNEL_HAS_IMP_CGAL = _IMP_atom.IMP_KERNEL_HAS_IMP_CGAL
257 IMP_KERNEL_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_KERNEL_HAS_BOOST_PROGRAMOPTIONS
258 IMP_KERNEL_HAS_BOOST_RANDOM = _IMP_atom.IMP_KERNEL_HAS_BOOST_RANDOM
259 IMP_KERNEL_HAS_BOOST_SYSTEM = _IMP_atom.IMP_KERNEL_HAS_BOOST_SYSTEM
260 IMP_KERNEL_HAS_CGAL = _IMP_atom.IMP_KERNEL_HAS_CGAL
262 IMP_DISPLAY_HAS_IMP_BASE = _IMP_atom.IMP_DISPLAY_HAS_IMP_BASE
263 IMP_DISPLAY_HAS_IMP_CGAL = _IMP_atom.IMP_DISPLAY_HAS_IMP_CGAL
264 IMP_DISPLAY_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_FILESYSTEM
265 IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS
266 IMP_DISPLAY_HAS_BOOST_RANDOM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_RANDOM
267 IMP_DISPLAY_HAS_BOOST_SYSTEM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_SYSTEM
268 IMP_DISPLAY_HAS_CGAL = _IMP_atom.IMP_DISPLAY_HAS_CGAL
270 IMP_SCORE_FUNCTOR_HAS_IMP_CGAL = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_IMP_CGAL
271 IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM
272 IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS
273 IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM
274 IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM
275 IMP_SCORE_FUNCTOR_HAS_CGAL = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_CGAL
277 IMP_CORE_HAS_IMP_BASE = _IMP_atom.IMP_CORE_HAS_IMP_BASE
278 IMP_CORE_HAS_IMP_CGAL = _IMP_atom.IMP_CORE_HAS_IMP_CGAL
279 IMP_CORE_HAS_IMP_KERNEL = _IMP_atom.IMP_CORE_HAS_IMP_KERNEL
280 IMP_CORE_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CORE_HAS_BOOST_FILESYSTEM
281 IMP_CORE_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CORE_HAS_BOOST_PROGRAMOPTIONS
282 IMP_CORE_HAS_BOOST_RANDOM = _IMP_atom.IMP_CORE_HAS_BOOST_RANDOM
283 IMP_CORE_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CORE_HAS_BOOST_SYSTEM
284 IMP_CORE_HAS_CGAL = _IMP_atom.IMP_CORE_HAS_CGAL
286 IMP_CONTAINER_HAS_IMP_ALGEBRA = _IMP_atom.IMP_CONTAINER_HAS_IMP_ALGEBRA
287 IMP_CONTAINER_HAS_IMP_BASE = _IMP_atom.IMP_CONTAINER_HAS_IMP_BASE
288 IMP_CONTAINER_HAS_IMP_CGAL = _IMP_atom.IMP_CONTAINER_HAS_IMP_CGAL
289 IMP_CONTAINER_HAS_IMP_DISPLAY = _IMP_atom.IMP_CONTAINER_HAS_IMP_DISPLAY
290 IMP_CONTAINER_HAS_IMP_KERNEL = _IMP_atom.IMP_CONTAINER_HAS_IMP_KERNEL
291 IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR = _IMP_atom.IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR
292 IMP_CONTAINER_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_FILESYSTEM
293 IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS
294 IMP_CONTAINER_HAS_BOOST_RANDOM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_RANDOM
295 IMP_CONTAINER_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_SYSTEM
296 IMP_CONTAINER_HAS_CGAL = _IMP_atom.IMP_CONTAINER_HAS_CGAL
298 IMP_ATOM_HAS_IMP_BASE = _IMP_atom.IMP_ATOM_HAS_IMP_BASE
299 IMP_ATOM_HAS_IMP_CGAL = _IMP_atom.IMP_ATOM_HAS_IMP_CGAL
300 IMP_ATOM_HAS_IMP_KERNEL = _IMP_atom.IMP_ATOM_HAS_IMP_KERNEL
301 IMP_ATOM_HAS_IMP_SCORE_FUNCTOR = _IMP_atom.IMP_ATOM_HAS_IMP_SCORE_FUNCTOR
302 IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS
303 IMP_ATOM_HAS_BOOST_RANDOM = _IMP_atom.IMP_ATOM_HAS_BOOST_RANDOM
304 IMP_ATOM_HAS_BOOST_REGEX = _IMP_atom.IMP_ATOM_HAS_BOOST_REGEX
305 IMP_ATOM_HAS_BOOST_SYSTEM = _IMP_atom.IMP_ATOM_HAS_BOOST_SYSTEM
306 IMP_ATOM_HAS_CGAL = _IMP_atom.IMP_ATOM_HAS_CGAL
307 IMP_ATOM_TYPE_INDEX = _IMP_atom.IMP_ATOM_TYPE_INDEX
308 IMP_RESIDUE_TYPE_INDEX = _IMP_atom.IMP_RESIDUE_TYPE_INDEX
309 IMP_HIERARCHY_TYPE_INDEX = _IMP_atom.IMP_HIERARCHY_TYPE_INDEX
311 """Proxy of C++ IMP::base::internal::BoostDigraph<(IMP::atom::HierarchyTree,IMP::atom::Hierarchy)> class"""
312 __swig_setmethods__ = {}
313 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
314 __setattr__ =
lambda self, name, value: _swig_setattr(self, HierarchyTree, name, value)
315 __swig_getmethods__ = {}
316 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
317 __getattr__ =
lambda self, name: _swig_getattr(self, HierarchyTree, name)
318 __repr__ = _swig_repr
320 """__init__(IMP::base::internal::BoostDigraph<(IMP::atom::HierarchyTree,IMP::atom::Hierarchy)> self) -> HierarchyTree"""
321 this = _IMP_atom.new_HierarchyTree()
322 try: self.this.append(this)
323 except: self.this = this
325 """get_graph(HierarchyTree self) -> IMP::atom::HierarchyTree const &"""
326 return _IMP_atom.HierarchyTree_get_graph(self)
329 """get_vertices(HierarchyTree self) -> IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy >::VertexDescriptors"""
330 return _IMP_atom.HierarchyTree_get_vertices(self)
332 def get_vertex_name(self, *args):
333 """get_vertex_name(HierarchyTree self, IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy >::VertexDescriptor i) -> Hierarchy"""
334 return _IMP_atom.HierarchyTree_get_vertex_name(self, *args)
336 def get_in_neighbors(self, *args):
337 """get_in_neighbors(HierarchyTree self, IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy >::VertexDescriptor v) -> IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy >::VertexDescriptors"""
338 return _IMP_atom.HierarchyTree_get_in_neighbors(self, *args)
340 def get_out_neighbors(self, *args):
341 """get_out_neighbors(HierarchyTree self, IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy >::VertexDescriptor v) -> IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy >::VertexDescriptors"""
342 return _IMP_atom.HierarchyTree_get_out_neighbors(self, *args)
344 def do_show(self, *args):
345 """do_show(HierarchyTree self, _ostream out)"""
346 return _IMP_atom.HierarchyTree_do_show(self, *args)
350 show_graphviz(HierarchyTree self, _ostream out=std::cout)
351 show_graphviz(HierarchyTree self)
353 return _IMP_atom.HierarchyTree_show_graphviz(self, *args)
355 def get_graphviz_string(self):
356 """get_graphviz_string(HierarchyTree self) -> std::string"""
357 return _IMP_atom.HierarchyTree_get_graphviz_string(self)
359 def get_type_name(self):
360 """get_type_name(HierarchyTree self) -> std::string"""
361 return _IMP_atom.HierarchyTree_get_type_name(self)
363 def add_edge(self, *args):
365 add_edge(HierarchyTree self, IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy >::VertexDescriptor v0,
366 IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy >::VertexDescriptor v1)
368 return _IMP_atom.HierarchyTree_add_edge(self, *args)
370 def add_vertex(self, *args):
371 """add_vertex(HierarchyTree self, Hierarchy l) -> IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy >::VertexDescriptor"""
372 return _IMP_atom.HierarchyTree_add_vertex(self, *args)
374 def remove_vertex(self, *args):
375 """remove_vertex(HierarchyTree self, IMP::base::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy >::VertexDescriptor l)"""
376 return _IMP_atom.HierarchyTree_remove_vertex(self, *args)
378 __swig_destroy__ = _IMP_atom.delete_HierarchyTree
379 __del__ =
lambda self :
None;
380 HierarchyTree_swigregister = _IMP_atom.HierarchyTree_swigregister
381 HierarchyTree_swigregister(HierarchyTree)
383 _value_types.append(
"HierarchyTree")
385 _object_types.append(
"PDBSelector")
388 def _object_cast_to_PDBSelector(*args):
389 """_object_cast_to_PDBSelector(Object o) -> PDBSelector"""
390 return _IMP_atom._object_cast_to_PDBSelector(*args)
392 return [Angle(x)
for x
in l]
393 _plural_types.append(
"Angles")
395 _value_types.append(
"Angle")
398 return [Atom(x)
for x
in l]
399 _plural_types.append(
"Atoms")
401 _value_types.append(
"Atom")
404 return [Bond(x)
for x
in l]
405 _plural_types.append(
"Bonds")
407 _value_types.append(
"Bond")
410 return [Bonded(x)
for x
in l]
411 _plural_types.append(
"Bondeds")
413 _value_types.append(
"Bonded")
415 def CHARMMAtomList(l=[]):
416 return [CHARMMAtom(x)
for x
in l]
417 _plural_types.append(
"CHARMMAtomList")
419 _value_types.append(
"CHARMMAtom")
422 return [Chain(x)
for x
in l]
423 _plural_types.append(
"Chains")
425 _value_types.append(
"Chain")
428 return [Charged(x)
for x
in l]
429 _plural_types.append(
"Chargeds")
431 _value_types.append(
"Charged")
433 def Diffusions(l=[]):
434 return [Diffusion(x)
for x
in l]
435 _plural_types.append(
"Diffusions")
437 _value_types.append(
"Diffusion")
439 def RigidBodyDiffusions(l=[]):
440 return [RigidBodyDiffusion(x)
for x
in l]
441 _plural_types.append(
"RigidBodyDiffusions")
443 _value_types.append(
"RigidBodyDiffusion")
446 return [Dihedral(x)
for x
in l]
447 _plural_types.append(
"Dihedrals")
449 _value_types.append(
"Dihedral")
452 return [Domain(x)
for x
in l]
453 _plural_types.append(
"Domains")
455 _value_types.append(
"Domain")
458 return [Fragment(x)
for x
in l]
459 _plural_types.append(
"Fragments")
461 _value_types.append(
"Fragment")
463 def Hierarchies(l=[]):
464 return [Hierarchy(x)
for x
in l]
465 _plural_types.append(
"Hierarchies")
467 _value_types.append(
"Hierarchy")
469 def LennardJonesList(l=[]):
470 return [LennardJones(x)
for x
in l]
471 _plural_types.append(
"LennardJonesList")
473 _value_types.append(
"LennardJones")
476 return [Mass(x)
for x
in l]
477 _plural_types.append(
"Masses")
479 _value_types.append(
"Mass")
482 return [Molecule(x)
for x
in l]
483 _plural_types.append(
"Molecules")
485 _value_types.append(
"Molecule")
488 return [Residue(x)
for x
in l]
489 _plural_types.append(
"Residues")
491 _value_types.append(
"Residue")
494 return [Copy(x)
for x
in l]
495 _plural_types.append(
"Copies")
497 _value_types.append(
"Copy")
499 def SecondaryStructureResidues(l=[]):
500 return [SecondaryStructureResidue(x)
for x
in l]
501 _plural_types.append(
"SecondaryStructureResidues")
503 _value_types.append(
"SecondaryStructureResidue")
505 _object_types.append(
"Simulator")
508 def _object_cast_to_Simulator(*args):
509 """_object_cast_to_Simulator(Object o) -> Simulator"""
510 return _IMP_atom._object_cast_to_Simulator(*args)
511 _object_types.append(
"ATOMPDBSelector")
514 def _object_cast_to_ATOMPDBSelector(*args):
515 """_object_cast_to_ATOMPDBSelector(Object o) -> ATOMPDBSelector"""
516 return _IMP_atom._object_cast_to_ATOMPDBSelector(*args)
517 _object_types.append(
"AllMol2Selector")
520 def _object_cast_to_AllMol2Selector(*args):
521 """_object_cast_to_AllMol2Selector(Object o) -> AllMol2Selector"""
522 return _IMP_atom._object_cast_to_AllMol2Selector(*args)
523 _object_types.append(
"AllPDBSelector")
526 def _object_cast_to_AllPDBSelector(*args):
527 """_object_cast_to_AllPDBSelector(Object o) -> AllPDBSelector"""
528 return _IMP_atom._object_cast_to_AllPDBSelector(*args)
529 _object_types.append(
"AndPDBSelector")
532 def _object_cast_to_AndPDBSelector(*args):
533 """_object_cast_to_AndPDBSelector(Object o) -> AndPDBSelector"""
534 return _IMP_atom._object_cast_to_AndPDBSelector(*args)
535 _object_types.append(
"AngleSingletonScore")
538 def _object_cast_to_AngleSingletonScore(*args):
539 """_object_cast_to_AngleSingletonScore(Object o) -> AngleSingletonScore"""
540 return _IMP_atom._object_cast_to_AngleSingletonScore(*args)
541 _object_types.append(
"BondEndpointsRefiner")
544 def _object_cast_to_BondEndpointsRefiner(*args):
545 """_object_cast_to_BondEndpointsRefiner(Object o) -> BondEndpointsRefiner"""
546 return _IMP_atom._object_cast_to_BondEndpointsRefiner(*args)
547 _object_types.append(
"BondPairContainer")
550 def _object_cast_to_BondPairContainer(*args):
551 """_object_cast_to_BondPairContainer(Object o) -> BondPairContainer"""
552 return _IMP_atom._object_cast_to_BondPairContainer(*args)
553 _object_types.append(
"BondSingletonScore")
556 def _object_cast_to_BondSingletonScore(*args):
557 """_object_cast_to_BondSingletonScore(Object o) -> BondSingletonScore"""
558 return _IMP_atom._object_cast_to_BondSingletonScore(*args)
559 _object_types.append(
"BondedPairFilter")
562 def _object_cast_to_BondedPairFilter(*args):
563 """_object_cast_to_BondedPairFilter(Object o) -> BondedPairFilter"""
564 return _IMP_atom._object_cast_to_BondedPairFilter(*args)
565 _object_types.append(
"BrownianDynamics")
568 def _object_cast_to_BrownianDynamics(*args):
569 """_object_cast_to_BrownianDynamics(Object o) -> BrownianDynamics"""
570 return _IMP_atom._object_cast_to_BrownianDynamics(*args)
571 _object_types.append(
"CAlphaPDBSelector")
574 def _object_cast_to_CAlphaPDBSelector(*args):
575 """_object_cast_to_CAlphaPDBSelector(Object o) -> CAlphaPDBSelector"""
576 return _IMP_atom._object_cast_to_CAlphaPDBSelector(*args)
577 _object_types.append(
"CBetaPDBSelector")
580 def _object_cast_to_CBetaPDBSelector(*args):
581 """_object_cast_to_CBetaPDBSelector(Object o) -> CBetaPDBSelector"""
582 return _IMP_atom._object_cast_to_CBetaPDBSelector(*args)
583 _object_types.append(
"CHARMMParameters")
586 def _object_cast_to_CHARMMParameters(*args):
587 """_object_cast_to_CHARMMParameters(Object o) -> CHARMMParameters"""
588 return _IMP_atom._object_cast_to_CHARMMParameters(*args)
589 _object_types.append(
"CHARMMResidueTopology")
592 def _object_cast_to_CHARMMResidueTopology(*args):
593 """_object_cast_to_CHARMMResidueTopology(Object o) -> CHARMMResidueTopology"""
594 return _IMP_atom._object_cast_to_CHARMMResidueTopology(*args)
595 _object_types.append(
"CHARMMSegmentTopology")
598 def _object_cast_to_CHARMMSegmentTopology(*args):
599 """_object_cast_to_CHARMMSegmentTopology(Object o) -> CHARMMSegmentTopology"""
600 return _IMP_atom._object_cast_to_CHARMMSegmentTopology(*args)
601 _object_types.append(
"CHARMMStereochemistryRestraint")
604 def _object_cast_to_CHARMMStereochemistryRestraint(*args):
605 """_object_cast_to_CHARMMStereochemistryRestraint(Object o) -> CHARMMStereochemistryRestraint"""
606 return _IMP_atom._object_cast_to_CHARMMStereochemistryRestraint(*args)
607 _object_types.append(
"CHARMMTopology")
610 def _object_cast_to_CHARMMTopology(*args):
611 """_object_cast_to_CHARMMTopology(Object o) -> CHARMMTopology"""
612 return _IMP_atom._object_cast_to_CHARMMTopology(*args)
613 _object_types.append(
"CPDBSelector")
616 def _object_cast_to_CPDBSelector(*args):
617 """_object_cast_to_CPDBSelector(Object o) -> CPDBSelector"""
618 return _IMP_atom._object_cast_to_CPDBSelector(*args)
619 _object_types.append(
"ChainPDBSelector")
622 def _object_cast_to_ChainPDBSelector(*args):
623 """_object_cast_to_ChainPDBSelector(Object o) -> ChainPDBSelector"""
624 return _IMP_atom._object_cast_to_ChainPDBSelector(*args)
625 _object_types.append(
"CoulombPairScore")
628 def _object_cast_to_CoulombPairScore(*args):
629 """_object_cast_to_CoulombPairScore(Object o) -> CoulombPairScore"""
630 return _IMP_atom._object_cast_to_CoulombPairScore(*args)
631 _object_types.append(
"CoverBond")
634 def _object_cast_to_CoverBond(*args):
635 """_object_cast_to_CoverBond(Object o) -> CoverBond"""
636 return _IMP_atom._object_cast_to_CoverBond(*args)
637 _object_types.append(
"DihedralSingletonScore")
640 def _object_cast_to_DihedralSingletonScore(*args):
641 """_object_cast_to_DihedralSingletonScore(Object o) -> DihedralSingletonScore"""
642 return _IMP_atom._object_cast_to_DihedralSingletonScore(*args)
643 _object_types.append(
"DopePairScore")
646 def _object_cast_to_DopePairScore(*args):
647 """_object_cast_to_DopePairScore(Object o) -> DopePairScore"""
648 return _IMP_atom._object_cast_to_DopePairScore(*args)
649 _object_types.append(
"ForceFieldParameters")
652 def _object_cast_to_ForceFieldParameters(*args):
653 """_object_cast_to_ForceFieldParameters(Object o) -> ForceFieldParameters"""
654 return _IMP_atom._object_cast_to_ForceFieldParameters(*args)
655 _object_types.append(
"ForceSwitch")
658 def _object_cast_to_ForceSwitch(*args):
659 """_object_cast_to_ForceSwitch(Object o) -> ForceSwitch"""
660 return _IMP_atom._object_cast_to_ForceSwitch(*args)
661 _object_types.append(
"HydrogenPDBSelector")
664 def _object_cast_to_HydrogenPDBSelector(*args):
665 """_object_cast_to_HydrogenPDBSelector(Object o) -> HydrogenPDBSelector"""
666 return _IMP_atom._object_cast_to_HydrogenPDBSelector(*args)
667 _object_types.append(
"ImproperSingletonScore")
670 def _object_cast_to_ImproperSingletonScore(*args):
671 """_object_cast_to_ImproperSingletonScore(Object o) -> ImproperSingletonScore"""
672 return _IMP_atom._object_cast_to_ImproperSingletonScore(*args)
673 _object_types.append(
"LennardJonesPairScore")
676 def _object_cast_to_LennardJonesPairScore(*args):
677 """_object_cast_to_LennardJonesPairScore(Object o) -> LennardJonesPairScore"""
678 return _IMP_atom._object_cast_to_LennardJonesPairScore(*args)
679 _object_types.append(
"Mol2Selector")
682 def _object_cast_to_Mol2Selector(*args):
683 """_object_cast_to_Mol2Selector(Object o) -> Mol2Selector"""
684 return _IMP_atom._object_cast_to_Mol2Selector(*args)
685 _object_types.append(
"MolecularDynamics")
688 def _object_cast_to_MolecularDynamics(*args):
689 """_object_cast_to_MolecularDynamics(Object o) -> MolecularDynamics"""
690 return _IMP_atom._object_cast_to_MolecularDynamics(*args)
691 _object_types.append(
"NPDBSelector")
694 def _object_cast_to_NPDBSelector(*args):
695 """_object_cast_to_NPDBSelector(Object o) -> NPDBSelector"""
696 return _IMP_atom._object_cast_to_NPDBSelector(*args)
697 _object_types.append(
"NonAlternativePDBSelector")
700 def _object_cast_to_NonAlternativePDBSelector(*args):
701 """_object_cast_to_NonAlternativePDBSelector(Object o) -> NonAlternativePDBSelector"""
702 return _IMP_atom._object_cast_to_NonAlternativePDBSelector(*args)
703 _object_types.append(
"NonHydrogenMol2Selector")
706 def _object_cast_to_NonHydrogenMol2Selector(*args):
707 """_object_cast_to_NonHydrogenMol2Selector(Object o) -> NonHydrogenMol2Selector"""
708 return _IMP_atom._object_cast_to_NonHydrogenMol2Selector(*args)
709 _object_types.append(
"NonWaterNonHydrogenPDBSelector")
712 def _object_cast_to_NonWaterNonHydrogenPDBSelector(*args):
713 """_object_cast_to_NonWaterNonHydrogenPDBSelector(Object o) -> NonWaterNonHydrogenPDBSelector"""
714 return _IMP_atom._object_cast_to_NonWaterNonHydrogenPDBSelector(*args)
715 _object_types.append(
"NonWaterPDBSelector")
718 def _object_cast_to_NonWaterPDBSelector(*args):
719 """_object_cast_to_NonWaterPDBSelector(Object o) -> NonWaterPDBSelector"""
720 return _IMP_atom._object_cast_to_NonWaterPDBSelector(*args)
721 _object_types.append(
"NotPDBSelector")
724 def _object_cast_to_NotPDBSelector(*args):
725 """_object_cast_to_NotPDBSelector(Object o) -> NotPDBSelector"""
726 return _IMP_atom._object_cast_to_NotPDBSelector(*args)
727 _object_types.append(
"OrPDBSelector")
730 def _object_cast_to_OrPDBSelector(*args):
731 """_object_cast_to_OrPDBSelector(Object o) -> OrPDBSelector"""
732 return _IMP_atom._object_cast_to_OrPDBSelector(*args)
733 _object_types.append(
"PPDBSelector")
736 def _object_cast_to_PPDBSelector(*args):
737 """_object_cast_to_PPDBSelector(Object o) -> PPDBSelector"""
738 return _IMP_atom._object_cast_to_PPDBSelector(*args)
739 _object_types.append(
"ProteinLigandAtomPairScore")
742 def _object_cast_to_ProteinLigandAtomPairScore(*args):
743 """_object_cast_to_ProteinLigandAtomPairScore(Object o) -> ProteinLigandAtomPairScore"""
744 return _IMP_atom._object_cast_to_ProteinLigandAtomPairScore(*args)
745 _object_types.append(
"ProteinLigandRestraint")
748 def _object_cast_to_ProteinLigandRestraint(*args):
749 """_object_cast_to_ProteinLigandRestraint(Object o) -> ProteinLigandRestraint"""
750 return _IMP_atom._object_cast_to_ProteinLigandRestraint(*args)
751 _object_types.append(
"SameResiduePairFilter")
754 def _object_cast_to_SameResiduePairFilter(*args):
755 """_object_cast_to_SameResiduePairFilter(Object o) -> SameResiduePairFilter"""
756 return _IMP_atom._object_cast_to_SameResiduePairFilter(*args)
757 _object_types.append(
"SmoothingFunction")
760 def _object_cast_to_SmoothingFunction(*args):
761 """_object_cast_to_SmoothingFunction(Object o) -> SmoothingFunction"""
762 return _IMP_atom._object_cast_to_SmoothingFunction(*args)
763 _object_types.append(
"StereochemistryPairFilter")
766 def _object_cast_to_StereochemistryPairFilter(*args):
767 """_object_cast_to_StereochemistryPairFilter(Object o) -> StereochemistryPairFilter"""
768 return _IMP_atom._object_cast_to_StereochemistryPairFilter(*args)
769 _object_types.append(
"VelocityScalingOptimizerState")
772 def _object_cast_to_VelocityScalingOptimizerState(*args):
773 """_object_cast_to_VelocityScalingOptimizerState(Object o) -> VelocityScalingOptimizerState"""
774 return _IMP_atom._object_cast_to_VelocityScalingOptimizerState(*args)
775 _object_types.append(
"WaterPDBSelector")
778 def _object_cast_to_WaterPDBSelector(*args):
779 """_object_cast_to_WaterPDBSelector(Object o) -> WaterPDBSelector"""
780 return _IMP_atom._object_cast_to_WaterPDBSelector(*args)
781 _object_types.append(
"WritePDBOptimizerState")
784 def _object_cast_to_WritePDBOptimizerState(*args):
785 """_object_cast_to_WritePDBOptimizerState(Object o) -> WritePDBOptimizerState"""
786 return _IMP_atom._object_cast_to_WritePDBOptimizerState(*args)
788 _plural_types.append(
"AtomTypes")
789 _value_types.append(
"AtomType")
791 CHARMMAtomTopologies=list
792 _plural_types.append(
"CHARMMAtomTopologies")
793 _value_types.append(
"CHARMMAtomTopology")
795 CHARMMBondEndpoints=list
796 _plural_types.append(
"CHARMMBondEndpoints")
797 _value_types.append(
"CHARMMBondEndpoint")
799 CHARMMBondParametersList=list
800 _plural_types.append(
"CHARMMBondParametersList")
801 _value_types.append(
"CHARMMBondParameters")
803 CHARMMDihedralParametersList=list
804 _plural_types.append(
"CHARMMDihedralParametersList")
805 _value_types.append(
"CHARMMDihedralParameters")
807 _object_types.append(
"CHARMMIdealResidueTopology")
810 def _object_cast_to_CHARMMIdealResidueTopology(*args):
811 """_object_cast_to_CHARMMIdealResidueTopology(Object o) -> CHARMMIdealResidueTopology"""
812 return _IMP_atom._object_cast_to_CHARMMIdealResidueTopology(*args)
813 CHARMMInternalCoordinates=list
814 _plural_types.append(
"CHARMMInternalCoordinates")
815 _value_types.append(
"CHARMMInternalCoordinate")
817 _object_types.append(
"CHARMMPatch")
820 def _object_cast_to_CHARMMPatch(*args):
821 """_object_cast_to_CHARMMPatch(Object o) -> CHARMMPatch"""
822 return _IMP_atom._object_cast_to_CHARMMPatch(*args)
823 _object_types.append(
"CHARMMResidueTopologyBase")
826 def _object_cast_to_CHARMMResidueTopologyBase(*args):
827 """_object_cast_to_CHARMMResidueTopologyBase(Object o) -> CHARMMResidueTopologyBase"""
828 return _IMP_atom._object_cast_to_CHARMMResidueTopologyBase(*args)
830 _plural_types.append(
"RMSDCalculators")
831 _value_types.append(
"RMSDCalculator")
834 _plural_types.append(
"ResidueTypes")
835 _value_types.append(
"ResidueType")
838 _plural_types.append(
"Selections")
839 _value_types.append(
"Selection")
841 _object_types.append(
"RemoveRigidMotionOptimizerState")
844 def _object_cast_to_RemoveRigidMotionOptimizerState(*args):
845 """_object_cast_to_RemoveRigidMotionOptimizerState(Object o) -> RemoveRigidMotionOptimizerState"""
846 return _IMP_atom._object_cast_to_RemoveRigidMotionOptimizerState(*args)
847 _object_types.append(
"BerendsenThermostatOptimizerState")
850 def _object_cast_to_BerendsenThermostatOptimizerState(*args):
851 """_object_cast_to_BerendsenThermostatOptimizerState(Object o) -> BerendsenThermostatOptimizerState"""
852 return _IMP_atom._object_cast_to_BerendsenThermostatOptimizerState(*args)
853 _object_types.append(
"LangevinThermostatOptimizerState")
856 def _object_cast_to_LangevinThermostatOptimizerState(*args):
857 """_object_cast_to_LangevinThermostatOptimizerState(Object o) -> LangevinThermostatOptimizerState"""
858 return _IMP_atom._object_cast_to_LangevinThermostatOptimizerState(*args)
859 _object_types.append(
"SelectionGeometry")
862 def _object_cast_to_SelectionGeometry(*args):
863 """_object_cast_to_SelectionGeometry(Object o) -> SelectionGeometry"""
864 return _IMP_atom._object_cast_to_SelectionGeometry(*args)
865 _object_types.append(
"HierarchyGeometry")
868 def _object_cast_to_HierarchyGeometry(*args):
869 """_object_cast_to_HierarchyGeometry(Object o) -> HierarchyGeometry"""
870 return _IMP_atom._object_cast_to_HierarchyGeometry(*args)
871 _object_types.append(
"HierarchiesGeometry")
874 def _object_cast_to_HierarchiesGeometry(*args):
875 """_object_cast_to_HierarchiesGeometry(Object o) -> HierarchiesGeometry"""
876 return _IMP_atom._object_cast_to_HierarchiesGeometry(*args)
877 _object_types.append(
"BondGeometry")
880 def _object_cast_to_BondGeometry(*args):
881 """_object_cast_to_BondGeometry(Object o) -> BondGeometry"""
882 return _IMP_atom._object_cast_to_BondGeometry(*args)
883 _object_types.append(
"BondsGeometry")
886 def _object_cast_to_BondsGeometry(*args):
887 """_object_cast_to_BondsGeometry(Object o) -> BondsGeometry"""
888 return _IMP_atom._object_cast_to_BondsGeometry(*args)
890 _plural_types.append(
"CHARMMDihedrals")
891 _value_types.append(
"CHARMMDihedral")
894 _plural_types.append(
"CHARMMBonds")
895 _value_types.append(
"CHARMMBond")
898 _plural_types.append(
"CHARMMAngles")
899 _value_types.append(
"CHARMMAngle")
902 """Proxy of C++ IMP::atom::Bond class"""
903 __swig_setmethods__ = {}
904 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
905 __setattr__ =
lambda self, name, value: _swig_setattr(self, Bond, name, value)
906 __swig_getmethods__ = {}
907 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
908 __getattr__ =
lambda self, name: _swig_getattr(self, Bond, name)
909 def __init__(self, *args):
911 __init__(IMP::atom::Bond self) -> Bond
912 __init__(IMP::atom::Bond self, Model m, IMP::kernel::ParticleIndex id) -> Bond
913 __init__(IMP::atom::Bond self, Particle p) -> Bond
915 this = _IMP_atom.new_Bond(*args)
916 try: self.this.append(this)
917 except: self.this = this
918 def decorate_particle(*args):
919 """decorate_particle(Particle p) -> Bond"""
920 return _IMP_atom.Bond_decorate_particle(*args)
922 if _newclass:decorate_particle = staticmethod(decorate_particle)
923 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
924 def show(self, *args):
926 show(Bond self, _ostream out=std::cout)
929 return _IMP_atom.Bond_show(self, *args)
931 def particle_is_instance(*args):
932 """particle_is_instance(Particle p) -> bool"""
933 return _IMP_atom.Bond_particle_is_instance(*args)
935 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
936 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
937 UNKNOWN = _IMP_atom.Bond_UNKNOWN
938 NONBIOLOGICAL = _IMP_atom.Bond_NONBIOLOGICAL
939 SINGLE = _IMP_atom.Bond_SINGLE
940 DOUBLE = _IMP_atom.Bond_DOUBLE
941 TRIPLE = _IMP_atom.Bond_TRIPLE
942 HYDROGEN = _IMP_atom.Bond_HYDROGEN
943 SALT = _IMP_atom.Bond_SALT
944 PEPTIDE = _IMP_atom.Bond_PEPTIDE
945 AMIDE = _IMP_atom.Bond_AMIDE
946 AROMATIC = _IMP_atom.Bond_AROMATIC
947 def get_bonded(self, *args):
948 """get_bonded(Bond self, unsigned int i) -> Bonded"""
949 return _IMP_atom.Bond_get_bonded(self, *args)
952 """get_type(Bond self) -> IMP::Int"""
953 return _IMP_atom.Bond_get_type(self)
955 def set_type(self, *args):
956 """set_type(Bond self, IMP::Int t)"""
957 return _IMP_atom.Bond_set_type(self, *args)
960 """get_order(Bond self) -> IMP::Int"""
961 return _IMP_atom.Bond_get_order(self)
963 def set_order(self, *args):
964 """set_order(Bond self, IMP::Int t)"""
965 return _IMP_atom.Bond_set_order(self, *args)
967 def get_length(self):
968 """get_length(Bond self) -> IMP::Float"""
969 return _IMP_atom.Bond_get_length(self)
971 def set_length(self, *args):
972 """set_length(Bond self, IMP::Float t)"""
973 return _IMP_atom.Bond_set_length(self, *args)
975 def get_stiffness(self):
976 """get_stiffness(Bond self) -> IMP::Float"""
977 return _IMP_atom.Bond_get_stiffness(self)
979 def set_stiffness(self, *args):
980 """set_stiffness(Bond self, IMP::Float t)"""
981 return _IMP_atom.Bond_set_stiffness(self, *args)
983 def get_length_key():
984 """get_length_key() -> FloatKey"""
985 return _IMP_atom.Bond_get_length_key()
987 if _newclass:get_length_key = staticmethod(get_length_key)
988 __swig_getmethods__[
"get_length_key"] =
lambda x: get_length_key
989 def add_attribute(self, *args):
991 add_attribute(Bond self, FloatKey k, IMP::Float v, bool opt)
992 add_attribute(Bond self, FloatKey a0, IMP::Float a1)
993 add_attribute(Bond self, IntKey a0, IMP::Int a1)
994 add_attribute(Bond self, StringKey a0, IMP::String a1)
995 add_attribute(Bond self, ParticleIndexKey a0, Particle a1)
996 add_attribute(Bond self, ObjectKey a0, IMP::Object * a1)
998 return _IMP_atom.Bond_add_attribute(self, *args)
1000 def get_value(self, *args):
1002 get_value(Bond self, FloatKey a0) -> IMP::Float
1003 get_value(Bond self, IntKey a0) -> IMP::Int
1004 get_value(Bond self, StringKey a0) -> IMP::String
1005 get_value(Bond self, ParticleIndexKey a0) -> Particle
1006 get_value(Bond self, ObjectKey a0) -> IMP::Object *
1008 return _IMP_atom.Bond_get_value(self, *args)
1010 def set_value(self, *args):
1012 set_value(Bond self, FloatKey a0, IMP::Float a1)
1013 set_value(Bond self, IntKey a0, IMP::Int a1)
1014 set_value(Bond self, StringKey a0, IMP::String a1)
1015 set_value(Bond self, ParticleIndexKey a0, Particle a1)
1016 set_value(Bond self, ObjectKey a0, IMP::Object * a1)
1018 return _IMP_atom.Bond_set_value(self, *args)
1020 def remove_attribute(self, *args):
1022 remove_attribute(Bond self, FloatKey a0)
1023 remove_attribute(Bond self, IntKey a0)
1024 remove_attribute(Bond self, StringKey a0)
1025 remove_attribute(Bond self, ParticleIndexKey a0)
1026 remove_attribute(Bond self, ObjectKey a0)
1028 return _IMP_atom.Bond_remove_attribute(self, *args)
1030 def has_attribute(self, *args):
1032 has_attribute(Bond self, FloatKey a0) -> bool
1033 has_attribute(Bond self, IntKey a0) -> bool
1034 has_attribute(Bond self, StringKey a0) -> bool
1035 has_attribute(Bond self, ParticleIndexKey a0) -> bool
1036 has_attribute(Bond self, ObjectKey a0) -> bool
1038 return _IMP_atom.Bond_has_attribute(self, *args)
1040 def get_derivative(self, *args):
1041 """get_derivative(Bond self, FloatKey a0) -> double"""
1042 return _IMP_atom.Bond_get_derivative(self, *args)
1045 """get_name(Bond self) -> std::string"""
1046 return _IMP_atom.Bond_get_name(self)
1048 def clear_caches(self):
1049 """clear_caches(Bond self)"""
1050 return _IMP_atom.Bond_clear_caches(self)
1052 def set_name(self, *args):
1053 """set_name(Bond self, std::string a0)"""
1054 return _IMP_atom.Bond_set_name(self, *args)
1057 """set_check_level(Bond self, IMP::base::CheckLevel a0)"""
1058 return _IMP_atom.Bond_set_check_level(self, *args)
1060 def add_to_derivative(self, *args):
1061 """add_to_derivative(Bond self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1062 return _IMP_atom.Bond_add_to_derivative(self, *args)
1064 def set_is_optimized(self, *args):
1065 """set_is_optimized(Bond self, FloatKey a0, bool a1)"""
1066 return _IMP_atom.Bond_set_is_optimized(self, *args)
1068 def get_is_optimized(self, *args):
1069 """get_is_optimized(Bond self, FloatKey a0) -> bool"""
1070 return _IMP_atom.Bond_get_is_optimized(self, *args)
1073 """get_check_level(Bond self) -> IMP::base::CheckLevel"""
1074 return _IMP_atom.Bond_get_check_level(self)
1076 def __eq__(self, *args):
1078 __eq__(Bond self, Bond o) -> bool
1079 __eq__(Bond self, Particle d) -> bool
1081 return _IMP_atom.Bond___eq__(self, *args)
1083 def __ne__(self, *args):
1085 __ne__(Bond self, Bond o) -> bool
1086 __ne__(Bond self, Particle d) -> bool
1088 return _IMP_atom.Bond___ne__(self, *args)
1090 def __le__(self, *args):
1092 __le__(Bond self, Bond o) -> bool
1093 __le__(Bond self, Particle d) -> bool
1095 return _IMP_atom.Bond___le__(self, *args)
1097 def __lt__(self, *args):
1099 __lt__(Bond self, Bond o) -> bool
1100 __lt__(Bond self, Particle d) -> bool
1102 return _IMP_atom.Bond___lt__(self, *args)
1104 def __ge__(self, *args):
1106 __ge__(Bond self, Bond o) -> bool
1107 __ge__(Bond self, Particle d) -> bool
1109 return _IMP_atom.Bond___ge__(self, *args)
1111 def __gt__(self, *args):
1113 __gt__(Bond self, Bond o) -> bool
1114 __gt__(Bond self, Particle d) -> bool
1116 return _IMP_atom.Bond___gt__(self, *args)
1119 """__str__(Bond self) -> std::string"""
1120 return _IMP_atom.Bond___str__(self)
1123 """__repr__(Bond self) -> std::string"""
1124 return _IMP_atom.Bond___repr__(self)
1126 __swig_destroy__ = _IMP_atom.delete_Bond
1127 __del__ =
lambda self :
None;
1128 Bond_swigregister = _IMP_atom.Bond_swigregister
1129 Bond_swigregister(Bond)
1131 def Bond_decorate_particle(*args):
1132 """Bond_decorate_particle(Particle p) -> Bond"""
1133 return _IMP_atom.Bond_decorate_particle(*args)
1135 def Bond_particle_is_instance(*args):
1136 """Bond_particle_is_instance(Particle p) -> bool"""
1137 return _IMP_atom.Bond_particle_is_instance(*args)
1139 def Bond_get_length_key():
1140 """Bond_get_length_key() -> FloatKey"""
1141 return _IMP_atom.Bond_get_length_key()
1144 """Proxy of C++ IMP::atom::Bonded class"""
1145 __swig_setmethods__ = {}
1146 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
1147 __setattr__ =
lambda self, name, value: _swig_setattr(self, Bonded, name, value)
1148 __swig_getmethods__ = {}
1149 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
1150 __getattr__ =
lambda self, name: _swig_getattr(self, Bonded, name)
1151 def __init__(self, *args):
1153 __init__(IMP::atom::Bonded self) -> Bonded
1154 __init__(IMP::atom::Bonded self, Model m, IMP::kernel::ParticleIndex id) -> Bonded
1155 __init__(IMP::atom::Bonded self, Particle p) -> Bonded
1157 this = _IMP_atom.new_Bonded(*args)
1158 try: self.this.append(this)
1159 except: self.this = this
1160 def decorate_particle(*args):
1161 """decorate_particle(Particle p) -> Bonded"""
1162 return _IMP_atom.Bonded_decorate_particle(*args)
1164 if _newclass:decorate_particle = staticmethod(decorate_particle)
1165 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
1166 def show(self, *args):
1168 show(Bonded self, _ostream out=std::cout)
1171 return _IMP_atom.Bonded_show(self, *args)
1173 def particle_is_instance(*args):
1174 """particle_is_instance(Particle p) -> bool"""
1175 return _IMP_atom.Bonded_particle_is_instance(*args)
1177 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
1178 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
1179 def setup_particle(*args):
1180 """setup_particle(Particle p) -> Bonded"""
1181 return _IMP_atom.Bonded_setup_particle(*args)
1183 if _newclass:setup_particle = staticmethod(setup_particle)
1184 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
1185 def get_number_of_bonds(self):
1186 """get_number_of_bonds(Bonded self) -> unsigned int"""
1187 return _IMP_atom.Bonded_get_number_of_bonds(self)
1189 def get_bonds(self):
1190 """get_bonds(Bonded self) -> IMP::kernel::ParticleIndexes"""
1191 return _IMP_atom.Bonded_get_bonds(self)
1194 """get_bond(Bonded self, unsigned int i) -> Bond"""
1195 return _IMP_atom.Bonded_get_bond(self, *args)
1197 def get_bonded(self, *args):
1198 """get_bonded(Bonded self, unsigned int i) -> Bonded"""
1199 return _IMP_atom.Bonded_get_bonded(self, *args)
1201 def add_attribute(self, *args):
1203 add_attribute(Bonded self, FloatKey k, IMP::Float v, bool opt)
1204 add_attribute(Bonded self, FloatKey a0, IMP::Float a1)
1205 add_attribute(Bonded self, IntKey a0, IMP::Int a1)
1206 add_attribute(Bonded self, StringKey a0, IMP::String a1)
1207 add_attribute(Bonded self, ParticleIndexKey a0, Particle a1)
1208 add_attribute(Bonded self, ObjectKey a0, IMP::Object * a1)
1210 return _IMP_atom.Bonded_add_attribute(self, *args)
1212 def get_value(self, *args):
1214 get_value(Bonded self, FloatKey a0) -> IMP::Float
1215 get_value(Bonded self, IntKey a0) -> IMP::Int
1216 get_value(Bonded self, StringKey a0) -> IMP::String
1217 get_value(Bonded self, ParticleIndexKey a0) -> Particle
1218 get_value(Bonded self, ObjectKey a0) -> IMP::Object *
1220 return _IMP_atom.Bonded_get_value(self, *args)
1222 def set_value(self, *args):
1224 set_value(Bonded self, FloatKey a0, IMP::Float a1)
1225 set_value(Bonded self, IntKey a0, IMP::Int a1)
1226 set_value(Bonded self, StringKey a0, IMP::String a1)
1227 set_value(Bonded self, ParticleIndexKey a0, Particle a1)
1228 set_value(Bonded self, ObjectKey a0, IMP::Object * a1)
1230 return _IMP_atom.Bonded_set_value(self, *args)
1232 def remove_attribute(self, *args):
1234 remove_attribute(Bonded self, FloatKey a0)
1235 remove_attribute(Bonded self, IntKey a0)
1236 remove_attribute(Bonded self, StringKey a0)
1237 remove_attribute(Bonded self, ParticleIndexKey a0)
1238 remove_attribute(Bonded self, ObjectKey a0)
1240 return _IMP_atom.Bonded_remove_attribute(self, *args)
1242 def has_attribute(self, *args):
1244 has_attribute(Bonded self, FloatKey a0) -> bool
1245 has_attribute(Bonded self, IntKey a0) -> bool
1246 has_attribute(Bonded self, StringKey a0) -> bool
1247 has_attribute(Bonded self, ParticleIndexKey a0) -> bool
1248 has_attribute(Bonded self, ObjectKey a0) -> bool
1250 return _IMP_atom.Bonded_has_attribute(self, *args)
1252 def get_derivative(self, *args):
1253 """get_derivative(Bonded self, FloatKey a0) -> double"""
1254 return _IMP_atom.Bonded_get_derivative(self, *args)
1257 """get_name(Bonded self) -> std::string"""
1258 return _IMP_atom.Bonded_get_name(self)
1260 def clear_caches(self):
1261 """clear_caches(Bonded self)"""
1262 return _IMP_atom.Bonded_clear_caches(self)
1264 def set_name(self, *args):
1265 """set_name(Bonded self, std::string a0)"""
1266 return _IMP_atom.Bonded_set_name(self, *args)
1269 """set_check_level(Bonded self, IMP::base::CheckLevel a0)"""
1270 return _IMP_atom.Bonded_set_check_level(self, *args)
1272 def add_to_derivative(self, *args):
1273 """add_to_derivative(Bonded self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1274 return _IMP_atom.Bonded_add_to_derivative(self, *args)
1276 def set_is_optimized(self, *args):
1277 """set_is_optimized(Bonded self, FloatKey a0, bool a1)"""
1278 return _IMP_atom.Bonded_set_is_optimized(self, *args)
1280 def get_is_optimized(self, *args):
1281 """get_is_optimized(Bonded self, FloatKey a0) -> bool"""
1282 return _IMP_atom.Bonded_get_is_optimized(self, *args)
1285 """get_check_level(Bonded self) -> IMP::base::CheckLevel"""
1286 return _IMP_atom.Bonded_get_check_level(self)
1288 def __eq__(self, *args):
1290 __eq__(Bonded self, Bonded o) -> bool
1291 __eq__(Bonded self, Particle d) -> bool
1293 return _IMP_atom.Bonded___eq__(self, *args)
1295 def __ne__(self, *args):
1297 __ne__(Bonded self, Bonded o) -> bool
1298 __ne__(Bonded self, Particle d) -> bool
1300 return _IMP_atom.Bonded___ne__(self, *args)
1302 def __le__(self, *args):
1304 __le__(Bonded self, Bonded o) -> bool
1305 __le__(Bonded self, Particle d) -> bool
1307 return _IMP_atom.Bonded___le__(self, *args)
1309 def __lt__(self, *args):
1311 __lt__(Bonded self, Bonded o) -> bool
1312 __lt__(Bonded self, Particle d) -> bool
1314 return _IMP_atom.Bonded___lt__(self, *args)
1316 def __ge__(self, *args):
1318 __ge__(Bonded self, Bonded o) -> bool
1319 __ge__(Bonded self, Particle d) -> bool
1321 return _IMP_atom.Bonded___ge__(self, *args)
1323 def __gt__(self, *args):
1325 __gt__(Bonded self, Bonded o) -> bool
1326 __gt__(Bonded self, Particle d) -> bool
1328 return _IMP_atom.Bonded___gt__(self, *args)
1331 """__str__(Bonded self) -> std::string"""
1332 return _IMP_atom.Bonded___str__(self)
1335 """__repr__(Bonded self) -> std::string"""
1336 return _IMP_atom.Bonded___repr__(self)
1338 __swig_destroy__ = _IMP_atom.delete_Bonded
1339 __del__ =
lambda self :
None;
1340 Bonded_swigregister = _IMP_atom.Bonded_swigregister
1341 Bonded_swigregister(Bonded)
1343 def Bonded_decorate_particle(*args):
1344 """Bonded_decorate_particle(Particle p) -> Bonded"""
1345 return _IMP_atom.Bonded_decorate_particle(*args)
1347 def Bonded_particle_is_instance(*args):
1348 """Bonded_particle_is_instance(Particle p) -> bool"""
1349 return _IMP_atom.Bonded_particle_is_instance(*args)
1351 def Bonded_setup_particle(*args):
1352 """Bonded_setup_particle(Particle p) -> Bonded"""
1353 return _IMP_atom.Bonded_setup_particle(*args)
1358 create_custom_bond(Bonded a, Bonded b, IMP::Float length, IMP::Float stiffness=-1) -> Bond
1359 create_custom_bond(Bonded a, Bonded b, IMP::Float length) -> Bond
1361 return _IMP_atom.create_custom_bond(*args)
1365 create_bond(Bonded a, Bonded b, IMP::Int t) -> Bond
1366 create_bond(Bonded a, Bonded b, Bond o) -> Bond
1368 return _IMP_atom.create_bond(*args)
1371 """destroy_bond(Bond b)"""
1372 return _IMP_atom.destroy_bond(*args)
1375 """get_bond(Bonded a, Bonded b) -> Bond"""
1376 return _IMP_atom.get_bond(*args)
1378 """Proxy of C++ IMP::atom::BondGeometry class"""
1379 __swig_setmethods__ = {}
1381 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondGeometry, name, value)
1382 __swig_getmethods__ = {}
1384 __getattr__ =
lambda self, name: _swig_getattr(self, BondGeometry, name)
1385 def __init__(self, *args):
1387 __init__(IMP::atom::BondGeometry self, Particle p) -> BondGeometry
1388 __init__(IMP::atom::BondGeometry self, Bond d) -> BondGeometry
1390 this = _IMP_atom.new_BondGeometry(*args)
1391 try: self.this.append(this)
1392 except: self.this = this
1393 def get_version_info(self):
1394 """get_version_info(BondGeometry self) -> VersionInfo"""
1395 return _IMP_atom.BondGeometry_get_version_info(self)
1397 __swig_destroy__ = _IMP_atom.delete_BondGeometry
1398 __del__ =
lambda self :
None;
1400 """__str__(BondGeometry self) -> std::string"""
1401 return _IMP_atom.BondGeometry___str__(self)
1404 """__repr__(BondGeometry self) -> std::string"""
1405 return _IMP_atom.BondGeometry___repr__(self)
1408 return _object_cast_to_BondGeometry(o)
1409 get_from = staticmethod(get_from)
1411 BondGeometry_swigregister = _IMP_atom.BondGeometry_swigregister
1412 BondGeometry_swigregister(BondGeometry)
1415 """Proxy of C++ IMP::atom::BondsGeometry class"""
1416 __swig_setmethods__ = {}
1418 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondsGeometry, name, value)
1419 __swig_getmethods__ = {}
1421 __getattr__ =
lambda self, name: _swig_getattr(self, BondsGeometry, name)
1422 def __init__(self, *args):
1423 """__init__(IMP::atom::BondsGeometry self, SingletonContainer sc) -> BondsGeometry"""
1424 this = _IMP_atom.new_BondsGeometry(*args)
1425 try: self.this.append(this)
1426 except: self.this = this
1427 def get_version_info(self):
1428 """get_version_info(BondsGeometry self) -> VersionInfo"""
1429 return _IMP_atom.BondsGeometry_get_version_info(self)
1431 __swig_destroy__ = _IMP_atom.delete_BondsGeometry
1432 __del__ =
lambda self :
None;
1434 """__str__(BondsGeometry self) -> std::string"""
1435 return _IMP_atom.BondsGeometry___str__(self)
1438 """__repr__(BondsGeometry self) -> std::string"""
1439 return _IMP_atom.BondsGeometry___repr__(self)
1442 return _object_cast_to_BondsGeometry(o)
1443 get_from = staticmethod(get_from)
1445 BondsGeometry_swigregister = _IMP_atom.BondsGeometry_swigregister
1446 BondsGeometry_swigregister(BondsGeometry)
1449 """Proxy of C++ IMP::atom::Hierarchy class"""
1450 __swig_setmethods__ = {}
1451 for _s
in [
IMP.core.Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
1452 __setattr__ =
lambda self, name, value: _swig_setattr(self, Hierarchy, name, value)
1453 __swig_getmethods__ = {}
1454 for _s
in [
IMP.core.Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
1455 __getattr__ =
lambda self, name: _swig_getattr(self, Hierarchy, name)
1456 def decorate_particle(*args):
1457 """decorate_particle(Particle p) -> Hierarchy"""
1458 return _IMP_atom.Hierarchy_decorate_particle(*args)
1460 if _newclass:decorate_particle = staticmethod(decorate_particle)
1461 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
1462 def __init__(self, *args):
1464 __init__(IMP::atom::Hierarchy self, Particle p) -> Hierarchy
1465 __init__(IMP::atom::Hierarchy self, Model m, IMP::kernel::ParticleIndex pi) -> Hierarchy
1466 __init__(IMP::atom::Hierarchy self) -> Hierarchy
1467 __init__(IMP::atom::Hierarchy self, Hierarchy h) -> Hierarchy
1469 this = _IMP_atom.new_Hierarchy(*args)
1470 try: self.this.append(this)
1471 except: self.this = this
1472 def setup_particle(*args):
1474 setup_particle(Particle p, IMP::kernel::ParticlesTemp const & children) -> Hierarchy
1475 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::kernel::ParticlesTemp const & children=IMP::kernel::ParticlesTemp()) -> Hierarchy
1476 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Hierarchy
1477 setup_particle(Particle p) -> Hierarchy
1479 return _IMP_atom.Hierarchy_setup_particle(*args)
1481 if _newclass:setup_particle = staticmethod(setup_particle)
1482 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
1483 def particle_is_instance(*args):
1485 particle_is_instance(Particle p) -> bool
1486 particle_is_instance(Model m, IMP::kernel::ParticleIndex p) -> bool
1488 return _IMP_atom.Hierarchy_particle_is_instance(*args)
1490 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
1491 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
1492 def get_is_valid(self, *args):
1493 """get_is_valid(Hierarchy self, bool print_info) -> bool"""
1494 return _IMP_atom.Hierarchy_get_is_valid(self, *args)
1496 def add_child(self, *args):
1497 """add_child(Hierarchy self, Hierarchy o)"""
1498 return _IMP_atom.Hierarchy_add_child(self, *args)
1500 def get_child(self, *args):
1501 """get_child(Hierarchy self, unsigned int i) -> Hierarchy"""
1502 return _IMP_atom.Hierarchy_get_child(self, *args)
1504 def get_children(self):
1505 """get_children(Hierarchy self) -> IMP::atom::Hierarchies"""
1506 return _IMP_atom.Hierarchy_get_children(self)
1508 def get_parent(self):
1509 """get_parent(Hierarchy self) -> Hierarchy"""
1510 return _IMP_atom.Hierarchy_get_parent(self)
1512 def get_as_atom(self):
1513 """get_as_atom(Hierarchy self) -> Atom"""
1514 return _IMP_atom.Hierarchy_get_as_atom(self)
1516 def get_as_residue(self):
1517 """get_as_residue(Hierarchy self) -> Residue"""
1518 return _IMP_atom.Hierarchy_get_as_residue(self)
1520 def get_as_chain(self):
1521 """get_as_chain(Hierarchy self) -> Chain"""
1522 return _IMP_atom.Hierarchy_get_as_chain(self)
1524 def get_as_molecule(self):
1525 """get_as_molecule(Hierarchy self) -> Molecule"""
1526 return _IMP_atom.Hierarchy_get_as_molecule(self)
1528 def get_as_domain(self):
1529 """get_as_domain(Hierarchy self) -> Domain"""
1530 return _IMP_atom.Hierarchy_get_as_domain(self)
1532 def get_as_fragment(self):
1533 """get_as_fragment(Hierarchy self) -> Fragment"""
1534 return _IMP_atom.Hierarchy_get_as_fragment(self)
1536 def get_as_xyz(self):
1537 """get_as_xyz(Hierarchy self) -> XYZ"""
1538 return _IMP_atom.Hierarchy_get_as_xyz(self)
1540 def get_as_xyzr(self):
1541 """get_as_xyzr(Hierarchy self) -> XYZR"""
1542 return _IMP_atom.Hierarchy_get_as_xyzr(self)
1544 def get_as_mass(self):
1545 """get_as_mass(Hierarchy self) -> Mass"""
1546 return _IMP_atom.Hierarchy_get_as_mass(self)
1549 """get_traits() -> HierarchyTraits"""
1550 return _IMP_atom.Hierarchy_get_traits()
1552 if _newclass:get_traits = staticmethod(get_traits)
1553 __swig_getmethods__[
"get_traits"] =
lambda x: get_traits
1554 def show(self, *args):
1556 show(Hierarchy self, _ostream out=std::cout)
1557 show(Hierarchy self)
1559 return _IMP_atom.Hierarchy_show(self, *args)
1561 def add_attribute(self, *args):
1563 add_attribute(Hierarchy self, FloatKey k, IMP::Float v, bool opt)
1564 add_attribute(Hierarchy self, FloatKey a0, IMP::Float a1)
1565 add_attribute(Hierarchy self, IntKey a0, IMP::Int a1)
1566 add_attribute(Hierarchy self, StringKey a0, IMP::String a1)
1567 add_attribute(Hierarchy self, ParticleIndexKey a0, Particle a1)
1568 add_attribute(Hierarchy self, ObjectKey a0, IMP::Object * a1)
1570 return _IMP_atom.Hierarchy_add_attribute(self, *args)
1572 def get_value(self, *args):
1574 get_value(Hierarchy self, FloatKey a0) -> IMP::Float
1575 get_value(Hierarchy self, IntKey a0) -> IMP::Int
1576 get_value(Hierarchy self, StringKey a0) -> IMP::String
1577 get_value(Hierarchy self, ParticleIndexKey a0) -> Particle
1578 get_value(Hierarchy self, ObjectKey a0) -> IMP::Object *
1580 return _IMP_atom.Hierarchy_get_value(self, *args)
1582 def set_value(self, *args):
1584 set_value(Hierarchy self, FloatKey a0, IMP::Float a1)
1585 set_value(Hierarchy self, IntKey a0, IMP::Int a1)
1586 set_value(Hierarchy self, StringKey a0, IMP::String a1)
1587 set_value(Hierarchy self, ParticleIndexKey a0, Particle a1)
1588 set_value(Hierarchy self, ObjectKey a0, IMP::Object * a1)
1590 return _IMP_atom.Hierarchy_set_value(self, *args)
1592 def remove_attribute(self, *args):
1594 remove_attribute(Hierarchy self, FloatKey a0)
1595 remove_attribute(Hierarchy self, IntKey a0)
1596 remove_attribute(Hierarchy self, StringKey a0)
1597 remove_attribute(Hierarchy self, ParticleIndexKey a0)
1598 remove_attribute(Hierarchy self, ObjectKey a0)
1600 return _IMP_atom.Hierarchy_remove_attribute(self, *args)
1602 def has_attribute(self, *args):
1604 has_attribute(Hierarchy self, FloatKey a0) -> bool
1605 has_attribute(Hierarchy self, IntKey a0) -> bool
1606 has_attribute(Hierarchy self, StringKey a0) -> bool
1607 has_attribute(Hierarchy self, ParticleIndexKey a0) -> bool
1608 has_attribute(Hierarchy self, ObjectKey a0) -> bool
1610 return _IMP_atom.Hierarchy_has_attribute(self, *args)
1612 def get_derivative(self, *args):
1613 """get_derivative(Hierarchy self, FloatKey a0) -> double"""
1614 return _IMP_atom.Hierarchy_get_derivative(self, *args)
1617 """get_name(Hierarchy self) -> std::string"""
1618 return _IMP_atom.Hierarchy_get_name(self)
1620 def clear_caches(self):
1621 """clear_caches(Hierarchy self)"""
1622 return _IMP_atom.Hierarchy_clear_caches(self)
1624 def set_name(self, *args):
1625 """set_name(Hierarchy self, std::string a0)"""
1626 return _IMP_atom.Hierarchy_set_name(self, *args)
1629 """set_check_level(Hierarchy self, IMP::base::CheckLevel a0)"""
1630 return _IMP_atom.Hierarchy_set_check_level(self, *args)
1632 def add_to_derivative(self, *args):
1633 """add_to_derivative(Hierarchy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1634 return _IMP_atom.Hierarchy_add_to_derivative(self, *args)
1636 def set_is_optimized(self, *args):
1637 """set_is_optimized(Hierarchy self, FloatKey a0, bool a1)"""
1638 return _IMP_atom.Hierarchy_set_is_optimized(self, *args)
1640 def get_is_optimized(self, *args):
1641 """get_is_optimized(Hierarchy self, FloatKey a0) -> bool"""
1642 return _IMP_atom.Hierarchy_get_is_optimized(self, *args)
1645 """get_check_level(Hierarchy self) -> IMP::base::CheckLevel"""
1646 return _IMP_atom.Hierarchy_get_check_level(self)
1648 def __eq__(self, *args):
1650 __eq__(Hierarchy self, Hierarchy o) -> bool
1651 __eq__(Hierarchy self, Particle d) -> bool
1653 return _IMP_atom.Hierarchy___eq__(self, *args)
1655 def __ne__(self, *args):
1657 __ne__(Hierarchy self, Hierarchy o) -> bool
1658 __ne__(Hierarchy self, Particle d) -> bool
1660 return _IMP_atom.Hierarchy___ne__(self, *args)
1662 def __le__(self, *args):
1664 __le__(Hierarchy self, Hierarchy o) -> bool
1665 __le__(Hierarchy self, Particle d) -> bool
1667 return _IMP_atom.Hierarchy___le__(self, *args)
1669 def __lt__(self, *args):
1671 __lt__(Hierarchy self, Hierarchy o) -> bool
1672 __lt__(Hierarchy self, Particle d) -> bool
1674 return _IMP_atom.Hierarchy___lt__(self, *args)
1676 def __ge__(self, *args):
1678 __ge__(Hierarchy self, Hierarchy o) -> bool
1679 __ge__(Hierarchy self, Particle d) -> bool
1681 return _IMP_atom.Hierarchy___ge__(self, *args)
1683 def __gt__(self, *args):
1685 __gt__(Hierarchy self, Hierarchy o) -> bool
1686 __gt__(Hierarchy self, Particle d) -> bool
1688 return _IMP_atom.Hierarchy___gt__(self, *args)
1691 """__str__(Hierarchy self) -> std::string"""
1692 return _IMP_atom.Hierarchy___str__(self)
1695 """__repr__(Hierarchy self) -> std::string"""
1696 return _IMP_atom.Hierarchy___repr__(self)
1698 __swig_destroy__ = _IMP_atom.delete_Hierarchy
1699 __del__ =
lambda self :
None;
1700 Hierarchy_swigregister = _IMP_atom.Hierarchy_swigregister
1701 Hierarchy_swigregister(Hierarchy)
1703 def Hierarchy_decorate_particle(*args):
1704 """Hierarchy_decorate_particle(Particle p) -> Hierarchy"""
1705 return _IMP_atom.Hierarchy_decorate_particle(*args)
1707 def Hierarchy_setup_particle(*args):
1709 setup_particle(Particle p, IMP::kernel::ParticlesTemp const & children) -> Hierarchy
1710 setup_particle(Model m, IMP::kernel::ParticleIndex pi, IMP::kernel::ParticlesTemp const & children=IMP::kernel::ParticlesTemp()) -> Hierarchy
1711 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Hierarchy
1712 Hierarchy_setup_particle(Particle p) -> Hierarchy
1714 return _IMP_atom.Hierarchy_setup_particle(*args)
1716 def Hierarchy_particle_is_instance(*args):
1718 particle_is_instance(Particle p) -> bool
1719 Hierarchy_particle_is_instance(Model m, IMP::kernel::ParticleIndex p) -> bool
1721 return _IMP_atom.Hierarchy_particle_is_instance(*args)
1723 def Hierarchy_get_traits():
1724 """Hierarchy_get_traits() -> HierarchyTraits"""
1725 return _IMP_atom.Hierarchy_get_traits()
1727 ATOM_TYPE = _IMP_atom.ATOM_TYPE
1728 RESIDUE_TYPE = _IMP_atom.RESIDUE_TYPE
1729 CHAIN_TYPE = _IMP_atom.CHAIN_TYPE
1730 MOLECULE_TYPE = _IMP_atom.MOLECULE_TYPE
1731 DOMAIN_TYPE = _IMP_atom.DOMAIN_TYPE
1732 FRAGMENT_TYPE = _IMP_atom.FRAGMENT_TYPE
1733 XYZ_TYPE = _IMP_atom.XYZ_TYPE
1734 XYZR_TYPE = _IMP_atom.XYZR_TYPE
1735 MASS_TYPE = _IMP_atom.MASS_TYPE
1738 """get_by_type(Hierarchy mhd, IMP::atom::GetByType t) -> IMP::atom::Hierarchies"""
1739 return _IMP_atom.get_by_type(*args)
1742 """create_fragment(IMP::atom::Hierarchies const & ps) -> Hierarchy"""
1743 return _IMP_atom.create_fragment(*args)
1746 """get_internal_bonds(Hierarchy mhd) -> IMP::atom::Bonds"""
1747 return _IMP_atom.get_internal_bonds(*args)
1750 """get_root(Hierarchy h) -> Hierarchy"""
1751 return _IMP_atom.get_root(*args)
1755 show(Hierarchy h, _ostream out=std::cout)
1758 return _IMP_atom.show(*args)
1762 create_rigid_body(IMP::atom::Hierarchies const & h, std::string name=std::string("created rigid body")) -> RigidBody
1763 create_rigid_body(IMP::atom::Hierarchies const & h) -> RigidBody
1764 create_rigid_body(Hierarchy h) -> RigidBody
1766 return _IMP_atom.create_rigid_body(*args)
1769 """create_compatible_rigid_body(Hierarchy h, Hierarchy reference) -> RigidBody"""
1770 return _IMP_atom.create_compatible_rigid_body(*args)
1772 def setup_as_rigid_body(*args):
1773 """setup_as_rigid_body(Hierarchy h) -> RigidBody"""
1774 return _IMP_atom.setup_as_rigid_body(*args)
1777 """get_is_heterogen(Hierarchy h) -> bool"""
1778 return _IMP_atom.get_is_heterogen(*args)
1781 """create_clone(Hierarchy d) -> Hierarchy"""
1782 return _IMP_atom.create_clone(*args)
1785 """create_clone_one(Hierarchy d) -> Hierarchy"""
1786 return _IMP_atom.create_clone_one(*args)
1789 """destroy(Hierarchy d)"""
1790 return _IMP_atom.destroy(*args)
1793 """get_bounding_box(Hierarchy h) -> BoundingBox3D"""
1794 return _IMP_atom.get_bounding_box(*args)
1797 """get_bounding_sphere(Hierarchy h) -> Sphere3D"""
1798 return _IMP_atom.get_bounding_sphere(*args)
1800 """Proxy of C++ IMP::atom::Angle class"""
1801 __swig_setmethods__ = {}
1802 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
1803 __setattr__ =
lambda self, name, value: _swig_setattr(self, Angle, name, value)
1804 __swig_getmethods__ = {}
1805 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
1806 __getattr__ =
lambda self, name: _swig_getattr(self, Angle, name)
1807 def __init__(self, *args):
1809 __init__(IMP::atom::Angle self) -> Angle
1810 __init__(IMP::atom::Angle self, Model m, IMP::kernel::ParticleIndex id) -> Angle
1811 __init__(IMP::atom::Angle self, Particle p) -> Angle
1813 this = _IMP_atom.new_Angle(*args)
1814 try: self.this.append(this)
1815 except: self.this = this
1816 def decorate_particle(*args):
1817 """decorate_particle(Particle p) -> Angle"""
1818 return _IMP_atom.Angle_decorate_particle(*args)
1820 if _newclass:decorate_particle = staticmethod(decorate_particle)
1821 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
1822 def show(self, *args):
1824 show(Angle self, _ostream out=std::cout)
1827 return _IMP_atom.Angle_show(self, *args)
1829 def setup_particle(*args):
1830 """setup_particle(Particle p, XYZ a, XYZ b, XYZ c) -> Angle"""
1831 return _IMP_atom.Angle_setup_particle(*args)
1833 if _newclass:setup_particle = staticmethod(setup_particle)
1834 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
1835 def particle_is_instance(*args):
1836 """particle_is_instance(Particle p) -> bool"""
1837 return _IMP_atom.Angle_particle_is_instance(*args)
1839 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
1840 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
1841 def get_particle(self, *args):
1843 get_particle(Angle self) -> Particle
1844 get_particle(Angle self, unsigned int i) -> Particle
1846 return _IMP_atom.Angle_get_particle(self, *args)
1848 def get_ideal(self):
1849 """get_ideal(Angle self) -> IMP::Float"""
1850 return _IMP_atom.Angle_get_ideal(self)
1852 def set_ideal(self, *args):
1853 """set_ideal(Angle self, IMP::Float t)"""
1854 return _IMP_atom.Angle_set_ideal(self, *args)
1856 def get_stiffness(self):
1857 """get_stiffness(Angle self) -> IMP::Float"""
1858 return _IMP_atom.Angle_get_stiffness(self)
1860 def set_stiffness(self, *args):
1861 """set_stiffness(Angle self, IMP::Float t)"""
1862 return _IMP_atom.Angle_set_stiffness(self, *args)
1864 def get_particle_key(*args):
1865 """get_particle_key(unsigned int i) -> ParticleIndexKey"""
1866 return _IMP_atom.Angle_get_particle_key(*args)
1868 if _newclass:get_particle_key = staticmethod(get_particle_key)
1869 __swig_getmethods__[
"get_particle_key"] =
lambda x: get_particle_key
1870 def get_ideal_key():
1871 """get_ideal_key() -> FloatKey"""
1872 return _IMP_atom.Angle_get_ideal_key()
1874 if _newclass:get_ideal_key = staticmethod(get_ideal_key)
1875 __swig_getmethods__[
"get_ideal_key"] =
lambda x: get_ideal_key
1876 def get_stiffness_key():
1877 """get_stiffness_key() -> FloatKey"""
1878 return _IMP_atom.Angle_get_stiffness_key()
1880 if _newclass:get_stiffness_key = staticmethod(get_stiffness_key)
1881 __swig_getmethods__[
"get_stiffness_key"] =
lambda x: get_stiffness_key
1882 def add_attribute(self, *args):
1884 add_attribute(Angle self, FloatKey k, IMP::Float v, bool opt)
1885 add_attribute(Angle self, FloatKey a0, IMP::Float a1)
1886 add_attribute(Angle self, IntKey a0, IMP::Int a1)
1887 add_attribute(Angle self, StringKey a0, IMP::String a1)
1888 add_attribute(Angle self, ParticleIndexKey a0, Particle a1)
1889 add_attribute(Angle self, ObjectKey a0, IMP::Object * a1)
1891 return _IMP_atom.Angle_add_attribute(self, *args)
1893 def get_value(self, *args):
1895 get_value(Angle self, FloatKey a0) -> IMP::Float
1896 get_value(Angle self, IntKey a0) -> IMP::Int
1897 get_value(Angle self, StringKey a0) -> IMP::String
1898 get_value(Angle self, ParticleIndexKey a0) -> Particle
1899 get_value(Angle self, ObjectKey a0) -> IMP::Object *
1901 return _IMP_atom.Angle_get_value(self, *args)
1903 def set_value(self, *args):
1905 set_value(Angle self, FloatKey a0, IMP::Float a1)
1906 set_value(Angle self, IntKey a0, IMP::Int a1)
1907 set_value(Angle self, StringKey a0, IMP::String a1)
1908 set_value(Angle self, ParticleIndexKey a0, Particle a1)
1909 set_value(Angle self, ObjectKey a0, IMP::Object * a1)
1911 return _IMP_atom.Angle_set_value(self, *args)
1913 def remove_attribute(self, *args):
1915 remove_attribute(Angle self, FloatKey a0)
1916 remove_attribute(Angle self, IntKey a0)
1917 remove_attribute(Angle self, StringKey a0)
1918 remove_attribute(Angle self, ParticleIndexKey a0)
1919 remove_attribute(Angle self, ObjectKey a0)
1921 return _IMP_atom.Angle_remove_attribute(self, *args)
1923 def has_attribute(self, *args):
1925 has_attribute(Angle self, FloatKey a0) -> bool
1926 has_attribute(Angle self, IntKey a0) -> bool
1927 has_attribute(Angle self, StringKey a0) -> bool
1928 has_attribute(Angle self, ParticleIndexKey a0) -> bool
1929 has_attribute(Angle self, ObjectKey a0) -> bool
1931 return _IMP_atom.Angle_has_attribute(self, *args)
1933 def get_derivative(self, *args):
1934 """get_derivative(Angle self, FloatKey a0) -> double"""
1935 return _IMP_atom.Angle_get_derivative(self, *args)
1938 """get_name(Angle self) -> std::string"""
1939 return _IMP_atom.Angle_get_name(self)
1941 def clear_caches(self):
1942 """clear_caches(Angle self)"""
1943 return _IMP_atom.Angle_clear_caches(self)
1945 def set_name(self, *args):
1946 """set_name(Angle self, std::string a0)"""
1947 return _IMP_atom.Angle_set_name(self, *args)
1950 """set_check_level(Angle self, IMP::base::CheckLevel a0)"""
1951 return _IMP_atom.Angle_set_check_level(self, *args)
1953 def add_to_derivative(self, *args):
1954 """add_to_derivative(Angle self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1955 return _IMP_atom.Angle_add_to_derivative(self, *args)
1957 def set_is_optimized(self, *args):
1958 """set_is_optimized(Angle self, FloatKey a0, bool a1)"""
1959 return _IMP_atom.Angle_set_is_optimized(self, *args)
1961 def get_is_optimized(self, *args):
1962 """get_is_optimized(Angle self, FloatKey a0) -> bool"""
1963 return _IMP_atom.Angle_get_is_optimized(self, *args)
1966 """get_check_level(Angle self) -> IMP::base::CheckLevel"""
1967 return _IMP_atom.Angle_get_check_level(self)
1969 def __eq__(self, *args):
1971 __eq__(Angle self, Angle o) -> bool
1972 __eq__(Angle self, Particle d) -> bool
1974 return _IMP_atom.Angle___eq__(self, *args)
1976 def __ne__(self, *args):
1978 __ne__(Angle self, Angle o) -> bool
1979 __ne__(Angle self, Particle d) -> bool
1981 return _IMP_atom.Angle___ne__(self, *args)
1983 def __le__(self, *args):
1985 __le__(Angle self, Angle o) -> bool
1986 __le__(Angle self, Particle d) -> bool
1988 return _IMP_atom.Angle___le__(self, *args)
1990 def __lt__(self, *args):
1992 __lt__(Angle self, Angle o) -> bool
1993 __lt__(Angle self, Particle d) -> bool
1995 return _IMP_atom.Angle___lt__(self, *args)
1997 def __ge__(self, *args):
1999 __ge__(Angle self, Angle o) -> bool
2000 __ge__(Angle self, Particle d) -> bool
2002 return _IMP_atom.Angle___ge__(self, *args)
2004 def __gt__(self, *args):
2006 __gt__(Angle self, Angle o) -> bool
2007 __gt__(Angle self, Particle d) -> bool
2009 return _IMP_atom.Angle___gt__(self, *args)
2012 """__str__(Angle self) -> std::string"""
2013 return _IMP_atom.Angle___str__(self)
2016 """__repr__(Angle self) -> std::string"""
2017 return _IMP_atom.Angle___repr__(self)
2019 __swig_destroy__ = _IMP_atom.delete_Angle
2020 __del__ =
lambda self :
None;
2021 Angle_swigregister = _IMP_atom.Angle_swigregister
2022 Angle_swigregister(Angle)
2024 def Angle_decorate_particle(*args):
2025 """Angle_decorate_particle(Particle p) -> Angle"""
2026 return _IMP_atom.Angle_decorate_particle(*args)
2028 def Angle_setup_particle(*args):
2029 """Angle_setup_particle(Particle p, XYZ a, XYZ b, XYZ c) -> Angle"""
2030 return _IMP_atom.Angle_setup_particle(*args)
2032 def Angle_particle_is_instance(*args):
2033 """Angle_particle_is_instance(Particle p) -> bool"""
2034 return _IMP_atom.Angle_particle_is_instance(*args)
2036 def Angle_get_particle_key(*args):
2037 """Angle_get_particle_key(unsigned int i) -> ParticleIndexKey"""
2038 return _IMP_atom.Angle_get_particle_key(*args)
2040 def Angle_get_ideal_key():
2041 """Angle_get_ideal_key() -> FloatKey"""
2042 return _IMP_atom.Angle_get_ideal_key()
2044 def Angle_get_stiffness_key():
2045 """Angle_get_stiffness_key() -> FloatKey"""
2046 return _IMP_atom.Angle_get_stiffness_key()
2049 """Proxy of C++ IMP::atom::Dihedral class"""
2050 __swig_setmethods__ = {}
2051 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2052 __setattr__ =
lambda self, name, value: _swig_setattr(self, Dihedral, name, value)
2053 __swig_getmethods__ = {}
2054 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2055 __getattr__ =
lambda self, name: _swig_getattr(self, Dihedral, name)
2056 def __init__(self, *args):
2058 __init__(IMP::atom::Dihedral self) -> Dihedral
2059 __init__(IMP::atom::Dihedral self, Model m, IMP::kernel::ParticleIndex id) -> Dihedral
2060 __init__(IMP::atom::Dihedral self, Particle p) -> Dihedral
2062 this = _IMP_atom.new_Dihedral(*args)
2063 try: self.this.append(this)
2064 except: self.this = this
2065 def decorate_particle(*args):
2066 """decorate_particle(Particle p) -> Dihedral"""
2067 return _IMP_atom.Dihedral_decorate_particle(*args)
2069 if _newclass:decorate_particle = staticmethod(decorate_particle)
2070 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
2071 def show(self, *args):
2073 show(Dihedral self, _ostream out=std::cout)
2076 return _IMP_atom.Dihedral_show(self, *args)
2078 def setup_particle(*args):
2079 """setup_particle(Particle p, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral"""
2080 return _IMP_atom.Dihedral_setup_particle(*args)
2082 if _newclass:setup_particle = staticmethod(setup_particle)
2083 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
2084 def particle_is_instance(*args):
2085 """particle_is_instance(Particle p) -> bool"""
2086 return _IMP_atom.Dihedral_particle_is_instance(*args)
2088 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
2089 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
2090 def get_particle(self, *args):
2092 get_particle(Dihedral self) -> Particle
2093 get_particle(Dihedral self, unsigned int i) -> Particle
2095 return _IMP_atom.Dihedral_get_particle(self, *args)
2097 def get_ideal(self):
2098 """get_ideal(Dihedral self) -> IMP::Float"""
2099 return _IMP_atom.Dihedral_get_ideal(self)
2101 def set_ideal(self, *args):
2102 """set_ideal(Dihedral self, IMP::Float t)"""
2103 return _IMP_atom.Dihedral_set_ideal(self, *args)
2105 def get_multiplicity(self):
2106 """get_multiplicity(Dihedral self) -> IMP::Int"""
2107 return _IMP_atom.Dihedral_get_multiplicity(self)
2109 def set_multiplicity(self, *args):
2110 """set_multiplicity(Dihedral self, IMP::Int t)"""
2111 return _IMP_atom.Dihedral_set_multiplicity(self, *args)
2113 def get_stiffness(self):
2114 """get_stiffness(Dihedral self) -> IMP::Float"""
2115 return _IMP_atom.Dihedral_get_stiffness(self)
2117 def set_stiffness(self, *args):
2118 """set_stiffness(Dihedral self, IMP::Float t)"""
2119 return _IMP_atom.Dihedral_set_stiffness(self, *args)
2121 def get_particle_key(*args):
2122 """get_particle_key(unsigned int i) -> ParticleIndexKey"""
2123 return _IMP_atom.Dihedral_get_particle_key(*args)
2125 if _newclass:get_particle_key = staticmethod(get_particle_key)
2126 __swig_getmethods__[
"get_particle_key"] =
lambda x: get_particle_key
2127 def get_ideal_key():
2128 """get_ideal_key() -> FloatKey"""
2129 return _IMP_atom.Dihedral_get_ideal_key()
2131 if _newclass:get_ideal_key = staticmethod(get_ideal_key)
2132 __swig_getmethods__[
"get_ideal_key"] =
lambda x: get_ideal_key
2133 def get_multiplicity_key():
2134 """get_multiplicity_key() -> IntKey"""
2135 return _IMP_atom.Dihedral_get_multiplicity_key()
2137 if _newclass:get_multiplicity_key = staticmethod(get_multiplicity_key)
2138 __swig_getmethods__[
"get_multiplicity_key"] =
lambda x: get_multiplicity_key
2139 def get_stiffness_key():
2140 """get_stiffness_key() -> FloatKey"""
2141 return _IMP_atom.Dihedral_get_stiffness_key()
2143 if _newclass:get_stiffness_key = staticmethod(get_stiffness_key)
2144 __swig_getmethods__[
"get_stiffness_key"] =
lambda x: get_stiffness_key
2145 def add_attribute(self, *args):
2147 add_attribute(Dihedral self, FloatKey k, IMP::Float v, bool opt)
2148 add_attribute(Dihedral self, FloatKey a0, IMP::Float a1)
2149 add_attribute(Dihedral self, IntKey a0, IMP::Int a1)
2150 add_attribute(Dihedral self, StringKey a0, IMP::String a1)
2151 add_attribute(Dihedral self, ParticleIndexKey a0, Particle a1)
2152 add_attribute(Dihedral self, ObjectKey a0, IMP::Object * a1)
2154 return _IMP_atom.Dihedral_add_attribute(self, *args)
2156 def get_value(self, *args):
2158 get_value(Dihedral self, FloatKey a0) -> IMP::Float
2159 get_value(Dihedral self, IntKey a0) -> IMP::Int
2160 get_value(Dihedral self, StringKey a0) -> IMP::String
2161 get_value(Dihedral self, ParticleIndexKey a0) -> Particle
2162 get_value(Dihedral self, ObjectKey a0) -> IMP::Object *
2164 return _IMP_atom.Dihedral_get_value(self, *args)
2166 def set_value(self, *args):
2168 set_value(Dihedral self, FloatKey a0, IMP::Float a1)
2169 set_value(Dihedral self, IntKey a0, IMP::Int a1)
2170 set_value(Dihedral self, StringKey a0, IMP::String a1)
2171 set_value(Dihedral self, ParticleIndexKey a0, Particle a1)
2172 set_value(Dihedral self, ObjectKey a0, IMP::Object * a1)
2174 return _IMP_atom.Dihedral_set_value(self, *args)
2176 def remove_attribute(self, *args):
2178 remove_attribute(Dihedral self, FloatKey a0)
2179 remove_attribute(Dihedral self, IntKey a0)
2180 remove_attribute(Dihedral self, StringKey a0)
2181 remove_attribute(Dihedral self, ParticleIndexKey a0)
2182 remove_attribute(Dihedral self, ObjectKey a0)
2184 return _IMP_atom.Dihedral_remove_attribute(self, *args)
2186 def has_attribute(self, *args):
2188 has_attribute(Dihedral self, FloatKey a0) -> bool
2189 has_attribute(Dihedral self, IntKey a0) -> bool
2190 has_attribute(Dihedral self, StringKey a0) -> bool
2191 has_attribute(Dihedral self, ParticleIndexKey a0) -> bool
2192 has_attribute(Dihedral self, ObjectKey a0) -> bool
2194 return _IMP_atom.Dihedral_has_attribute(self, *args)
2196 def get_derivative(self, *args):
2197 """get_derivative(Dihedral self, FloatKey a0) -> double"""
2198 return _IMP_atom.Dihedral_get_derivative(self, *args)
2201 """get_name(Dihedral self) -> std::string"""
2202 return _IMP_atom.Dihedral_get_name(self)
2204 def clear_caches(self):
2205 """clear_caches(Dihedral self)"""
2206 return _IMP_atom.Dihedral_clear_caches(self)
2208 def set_name(self, *args):
2209 """set_name(Dihedral self, std::string a0)"""
2210 return _IMP_atom.Dihedral_set_name(self, *args)
2213 """set_check_level(Dihedral self, IMP::base::CheckLevel a0)"""
2214 return _IMP_atom.Dihedral_set_check_level(self, *args)
2216 def add_to_derivative(self, *args):
2217 """add_to_derivative(Dihedral self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2218 return _IMP_atom.Dihedral_add_to_derivative(self, *args)
2220 def set_is_optimized(self, *args):
2221 """set_is_optimized(Dihedral self, FloatKey a0, bool a1)"""
2222 return _IMP_atom.Dihedral_set_is_optimized(self, *args)
2224 def get_is_optimized(self, *args):
2225 """get_is_optimized(Dihedral self, FloatKey a0) -> bool"""
2226 return _IMP_atom.Dihedral_get_is_optimized(self, *args)
2229 """get_check_level(Dihedral self) -> IMP::base::CheckLevel"""
2230 return _IMP_atom.Dihedral_get_check_level(self)
2232 def __eq__(self, *args):
2234 __eq__(Dihedral self, Dihedral o) -> bool
2235 __eq__(Dihedral self, Particle d) -> bool
2237 return _IMP_atom.Dihedral___eq__(self, *args)
2239 def __ne__(self, *args):
2241 __ne__(Dihedral self, Dihedral o) -> bool
2242 __ne__(Dihedral self, Particle d) -> bool
2244 return _IMP_atom.Dihedral___ne__(self, *args)
2246 def __le__(self, *args):
2248 __le__(Dihedral self, Dihedral o) -> bool
2249 __le__(Dihedral self, Particle d) -> bool
2251 return _IMP_atom.Dihedral___le__(self, *args)
2253 def __lt__(self, *args):
2255 __lt__(Dihedral self, Dihedral o) -> bool
2256 __lt__(Dihedral self, Particle d) -> bool
2258 return _IMP_atom.Dihedral___lt__(self, *args)
2260 def __ge__(self, *args):
2262 __ge__(Dihedral self, Dihedral o) -> bool
2263 __ge__(Dihedral self, Particle d) -> bool
2265 return _IMP_atom.Dihedral___ge__(self, *args)
2267 def __gt__(self, *args):
2269 __gt__(Dihedral self, Dihedral o) -> bool
2270 __gt__(Dihedral self, Particle d) -> bool
2272 return _IMP_atom.Dihedral___gt__(self, *args)
2275 """__str__(Dihedral self) -> std::string"""
2276 return _IMP_atom.Dihedral___str__(self)
2279 """__repr__(Dihedral self) -> std::string"""
2280 return _IMP_atom.Dihedral___repr__(self)
2282 __swig_destroy__ = _IMP_atom.delete_Dihedral
2283 __del__ =
lambda self :
None;
2284 Dihedral_swigregister = _IMP_atom.Dihedral_swigregister
2285 Dihedral_swigregister(Dihedral)
2287 def Dihedral_decorate_particle(*args):
2288 """Dihedral_decorate_particle(Particle p) -> Dihedral"""
2289 return _IMP_atom.Dihedral_decorate_particle(*args)
2291 def Dihedral_setup_particle(*args):
2292 """Dihedral_setup_particle(Particle p, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral"""
2293 return _IMP_atom.Dihedral_setup_particle(*args)
2295 def Dihedral_particle_is_instance(*args):
2296 """Dihedral_particle_is_instance(Particle p) -> bool"""
2297 return _IMP_atom.Dihedral_particle_is_instance(*args)
2299 def Dihedral_get_particle_key(*args):
2300 """Dihedral_get_particle_key(unsigned int i) -> ParticleIndexKey"""
2301 return _IMP_atom.Dihedral_get_particle_key(*args)
2303 def Dihedral_get_ideal_key():
2304 """Dihedral_get_ideal_key() -> FloatKey"""
2305 return _IMP_atom.Dihedral_get_ideal_key()
2307 def Dihedral_get_multiplicity_key():
2308 """Dihedral_get_multiplicity_key() -> IntKey"""
2309 return _IMP_atom.Dihedral_get_multiplicity_key()
2311 def Dihedral_get_stiffness_key():
2312 """Dihedral_get_stiffness_key() -> FloatKey"""
2313 return _IMP_atom.Dihedral_get_stiffness_key()
2316 """Proxy of C++ IMP::atom::SmoothingFunction class"""
2317 __swig_setmethods__ = {}
2318 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2319 __setattr__ =
lambda self, name, value: _swig_setattr(self, SmoothingFunction, name, value)
2320 __swig_getmethods__ = {}
2321 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2322 __getattr__ =
lambda self, name: _swig_getattr(self, SmoothingFunction, name)
2323 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined - class is abstract")
2324 def __call__(self, *args):
2326 __call__(SmoothingFunction self, double score, double distance) -> double
2327 __call__(SmoothingFunction self, double score, double deriv, double distance) -> IMP::DerivativePair
2329 return _IMP_atom.SmoothingFunction___call__(self, *args)
2331 __swig_destroy__ = _IMP_atom.delete_SmoothingFunction
2332 __del__ =
lambda self :
None;
2334 """__str__(SmoothingFunction self) -> std::string"""
2335 return _IMP_atom.SmoothingFunction___str__(self)
2338 """__repr__(SmoothingFunction self) -> std::string"""
2339 return _IMP_atom.SmoothingFunction___repr__(self)
2342 return _object_cast_to_SmoothingFunction(o)
2343 get_from = staticmethod(get_from)
2345 SmoothingFunction_swigregister = _IMP_atom.SmoothingFunction_swigregister
2346 SmoothingFunction_swigregister(SmoothingFunction)
2348 class ForceSwitch(SmoothingFunction):
2349 """Proxy of C++ IMP::atom::ForceSwitch class"""
2350 __swig_setmethods__ = {}
2351 for _s
in [SmoothingFunction]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2352 __setattr__ =
lambda self, name, value: _swig_setattr(self, ForceSwitch, name, value)
2353 __swig_getmethods__ = {}
2354 for _s
in [SmoothingFunction]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2355 __getattr__ =
lambda self, name: _swig_getattr(self, ForceSwitch, name)
2356 def __init__(self, *args):
2357 """__init__(IMP::atom::ForceSwitch self, double min_distance, double max_distance) -> ForceSwitch"""
2358 this = _IMP_atom.new_ForceSwitch(*args)
2359 try: self.this.append(this)
2360 except: self.this = this
2361 def __call__(self, *args):
2363 __call__(ForceSwitch self, double score, double distance) -> double
2364 __call__(ForceSwitch self, double score, double deriv, double distance) -> IMP::DerivativePair
2366 return _IMP_atom.ForceSwitch___call__(self, *args)
2368 def get_version_info(self):
2369 """get_version_info(ForceSwitch self) -> VersionInfo"""
2370 return _IMP_atom.ForceSwitch_get_version_info(self)
2372 def do_show(self, *args):
2373 """do_show(ForceSwitch self, _ostream out)"""
2374 return _IMP_atom.ForceSwitch_do_show(self, *args)
2376 __swig_destroy__ = _IMP_atom.delete_ForceSwitch
2377 __del__ =
lambda self :
None;
2379 """__str__(ForceSwitch self) -> std::string"""
2380 return _IMP_atom.ForceSwitch___str__(self)
2383 """__repr__(ForceSwitch self) -> std::string"""
2384 return _IMP_atom.ForceSwitch___repr__(self)
2387 return _object_cast_to_ForceSwitch(o)
2388 get_from = staticmethod(get_from)
2390 ForceSwitch_swigregister = _IMP_atom.ForceSwitch_swigregister
2391 ForceSwitch_swigregister(ForceSwitch)
2394 """Proxy of C++ IMP::atom::AngleSingletonScore class"""
2395 __swig_setmethods__ = {}
2397 __setattr__ =
lambda self, name, value: _swig_setattr(self, AngleSingletonScore, name, value)
2398 __swig_getmethods__ = {}
2400 __getattr__ =
lambda self, name: _swig_getattr(self, AngleSingletonScore, name)
2401 def __init__(self, *args):
2402 """__init__(IMP::atom::AngleSingletonScore self, UnaryFunction f) -> AngleSingletonScore"""
2403 this = _IMP_atom.new_AngleSingletonScore(*args)
2404 try: self.this.append(this)
2405 except: self.this = this
2407 """get_input_particles(AngleSingletonScore self, Particle arg2) -> IMP::kernel::ParticlesTemp"""
2408 return _IMP_atom.AngleSingletonScore_get_input_particles(self, *args)
2411 """get_input_containers(AngleSingletonScore self, Particle arg2) -> IMP::kernel::ContainersTemp"""
2412 return _IMP_atom.AngleSingletonScore_get_input_containers(self, *args)
2414 def get_version_info(self):
2415 """get_version_info(AngleSingletonScore self) -> VersionInfo"""
2416 return _IMP_atom.AngleSingletonScore_get_version_info(self)
2418 def do_show(self, *args):
2419 """do_show(AngleSingletonScore self, _ostream out)"""
2420 return _IMP_atom.AngleSingletonScore_do_show(self, *args)
2422 __swig_destroy__ = _IMP_atom.delete_AngleSingletonScore
2423 __del__ =
lambda self :
None;
2425 """__str__(AngleSingletonScore self) -> std::string"""
2426 return _IMP_atom.AngleSingletonScore___str__(self)
2429 """__repr__(AngleSingletonScore self) -> std::string"""
2430 return _IMP_atom.AngleSingletonScore___repr__(self)
2433 return _object_cast_to_AngleSingletonScore(o)
2434 get_from = staticmethod(get_from)
2436 AngleSingletonScore_swigregister = _IMP_atom.AngleSingletonScore_swigregister
2437 AngleSingletonScore_swigregister(AngleSingletonScore)
2440 """Proxy of C++ IMP::atom::BondEndpointsRefiner class"""
2441 __swig_setmethods__ = {}
2442 for _s
in [
IMP.kernel.Refiner]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2443 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondEndpointsRefiner, name, value)
2444 __swig_getmethods__ = {}
2445 for _s
in [
IMP.kernel.Refiner]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2446 __getattr__ =
lambda self, name: _swig_getattr(self, BondEndpointsRefiner, name)
2448 """__init__(IMP::atom::BondEndpointsRefiner self) -> BondEndpointsRefiner"""
2449 this = _IMP_atom.new_BondEndpointsRefiner()
2450 try: self.this.append(this)
2451 except: self.this = this
2452 def get_refined(self, *args):
2454 get_refined(BondEndpointsRefiner self, Particle arg2) -> IMP::kernel::ParticlesTemp const
2455 get_refined(BondEndpointsRefiner self, Particle arg2, unsigned int arg3) -> Particle
2457 return _IMP_atom.BondEndpointsRefiner_get_refined(self, *args)
2460 """get_input_particles(BondEndpointsRefiner self, Particle arg2) -> IMP::kernel::ParticlesTemp"""
2461 return _IMP_atom.BondEndpointsRefiner_get_input_particles(self, *args)
2464 """get_input_containers(BondEndpointsRefiner self, Particle arg2) -> IMP::kernel::ContainersTemp"""
2465 return _IMP_atom.BondEndpointsRefiner_get_input_containers(self, *args)
2467 def get_version_info(self):
2468 """get_version_info(BondEndpointsRefiner self) -> VersionInfo"""
2469 return _IMP_atom.BondEndpointsRefiner_get_version_info(self)
2471 def do_show(self, *args):
2472 """do_show(BondEndpointsRefiner self, _ostream out)"""
2473 return _IMP_atom.BondEndpointsRefiner_do_show(self, *args)
2475 __swig_destroy__ = _IMP_atom.delete_BondEndpointsRefiner
2476 __del__ =
lambda self :
None;
2478 """__str__(BondEndpointsRefiner self) -> std::string"""
2479 return _IMP_atom.BondEndpointsRefiner___str__(self)
2482 """__repr__(BondEndpointsRefiner self) -> std::string"""
2483 return _IMP_atom.BondEndpointsRefiner___repr__(self)
2486 return _object_cast_to_BondEndpointsRefiner(o)
2487 get_from = staticmethod(get_from)
2489 BondEndpointsRefiner_swigregister = _IMP_atom.BondEndpointsRefiner_swigregister
2490 BondEndpointsRefiner_swigregister(BondEndpointsRefiner)
2493 """Proxy of C++ IMP::atom::BondPairContainer class"""
2494 __swig_setmethods__ = {}
2496 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondPairContainer, name, value)
2497 __swig_getmethods__ = {}
2499 __getattr__ =
lambda self, name: _swig_getattr(self, BondPairContainer, name)
2500 def __init__(self, *args):
2501 """__init__(IMP::atom::BondPairContainer self, SingletonContainer sc) -> BondPairContainer"""
2502 this = _IMP_atom.new_BondPairContainer(*args)
2503 try: self.this.append(this)
2504 except: self.this = this
2505 def do_before_evaluate(self):
2506 """do_before_evaluate(BondPairContainer self)"""
2507 return _IMP_atom.BondPairContainer_do_before_evaluate(self)
2509 def do_get_inputs(self):
2510 """do_get_inputs(BondPairContainer self) -> IMP::kernel::ModelObjectsTemp"""
2511 return _IMP_atom.BondPairContainer_do_get_inputs(self)
2513 def do_apply(self, *args):
2514 """do_apply(BondPairContainer self, PairModifier sm)"""
2515 return _IMP_atom.BondPairContainer_do_apply(self, *args)
2517 def get_version_info(self):
2518 """get_version_info(BondPairContainer self) -> VersionInfo"""
2519 return _IMP_atom.BondPairContainer_get_version_info(self)
2521 def do_show(self, *args):
2522 """do_show(BondPairContainer self, _ostream out)"""
2523 return _IMP_atom.BondPairContainer_do_show(self, *args)
2525 __swig_destroy__ = _IMP_atom.delete_BondPairContainer
2526 __del__ =
lambda self :
None;
2528 """__str__(BondPairContainer self) -> std::string"""
2529 return _IMP_atom.BondPairContainer___str__(self)
2532 """__repr__(BondPairContainer self) -> std::string"""
2533 return _IMP_atom.BondPairContainer___repr__(self)
2536 return _object_cast_to_BondPairContainer(o)
2537 get_from = staticmethod(get_from)
2539 BondPairContainer_swigregister = _IMP_atom.BondPairContainer_swigregister
2540 BondPairContainer_swigregister(BondPairContainer)
2543 """Proxy of C++ IMP::atom::BondSingletonScore class"""
2544 __swig_setmethods__ = {}
2546 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondSingletonScore, name, value)
2547 __swig_getmethods__ = {}
2549 __getattr__ =
lambda self, name: _swig_getattr(self, BondSingletonScore, name)
2550 def __init__(self, *args):
2551 """__init__(IMP::atom::BondSingletonScore self, UnaryFunction f) -> BondSingletonScore"""
2552 this = _IMP_atom.new_BondSingletonScore(*args)
2553 try: self.this.append(this)
2554 except: self.this = this
2555 def get_unary_function(self):
2556 """get_unary_function(BondSingletonScore self) -> UnaryFunction"""
2557 return _IMP_atom.BondSingletonScore_get_unary_function(self)
2560 """get_input_particles(BondSingletonScore self, Particle arg2) -> IMP::kernel::ParticlesTemp"""
2561 return _IMP_atom.BondSingletonScore_get_input_particles(self, *args)
2564 """get_input_containers(BondSingletonScore self, Particle arg2) -> IMP::kernel::ContainersTemp"""
2565 return _IMP_atom.BondSingletonScore_get_input_containers(self, *args)
2567 def get_version_info(self):
2568 """get_version_info(BondSingletonScore self) -> VersionInfo"""
2569 return _IMP_atom.BondSingletonScore_get_version_info(self)
2571 def do_show(self, *args):
2572 """do_show(BondSingletonScore self, _ostream out)"""
2573 return _IMP_atom.BondSingletonScore_do_show(self, *args)
2575 __swig_destroy__ = _IMP_atom.delete_BondSingletonScore
2576 __del__ =
lambda self :
None;
2578 """__str__(BondSingletonScore self) -> std::string"""
2579 return _IMP_atom.BondSingletonScore___str__(self)
2582 """__repr__(BondSingletonScore self) -> std::string"""
2583 return _IMP_atom.BondSingletonScore___repr__(self)
2586 return _object_cast_to_BondSingletonScore(o)
2587 get_from = staticmethod(get_from)
2589 BondSingletonScore_swigregister = _IMP_atom.BondSingletonScore_swigregister
2590 BondSingletonScore_swigregister(BondSingletonScore)
2593 """Proxy of C++ IMP::atom::DihedralSingletonScore class"""
2594 __swig_setmethods__ = {}
2596 __setattr__ =
lambda self, name, value: _swig_setattr(self, DihedralSingletonScore, name, value)
2597 __swig_getmethods__ = {}
2599 __getattr__ =
lambda self, name: _swig_getattr(self, DihedralSingletonScore, name)
2601 """__init__(IMP::atom::DihedralSingletonScore self) -> DihedralSingletonScore"""
2602 this = _IMP_atom.new_DihedralSingletonScore()
2603 try: self.this.append(this)
2604 except: self.this = this
2606 """get_input_particles(DihedralSingletonScore self, Particle arg2) -> IMP::kernel::ParticlesTemp"""
2607 return _IMP_atom.DihedralSingletonScore_get_input_particles(self, *args)
2610 """get_input_containers(DihedralSingletonScore self, Particle arg2) -> IMP::kernel::ContainersTemp"""
2611 return _IMP_atom.DihedralSingletonScore_get_input_containers(self, *args)
2613 def get_version_info(self):
2614 """get_version_info(DihedralSingletonScore self) -> VersionInfo"""
2615 return _IMP_atom.DihedralSingletonScore_get_version_info(self)
2617 def do_show(self, *args):
2618 """do_show(DihedralSingletonScore self, _ostream out)"""
2619 return _IMP_atom.DihedralSingletonScore_do_show(self, *args)
2621 __swig_destroy__ = _IMP_atom.delete_DihedralSingletonScore
2622 __del__ =
lambda self :
None;
2624 """__str__(DihedralSingletonScore self) -> std::string"""
2625 return _IMP_atom.DihedralSingletonScore___str__(self)
2628 """__repr__(DihedralSingletonScore self) -> std::string"""
2629 return _IMP_atom.DihedralSingletonScore___repr__(self)
2632 return _object_cast_to_DihedralSingletonScore(o)
2633 get_from = staticmethod(get_from)
2635 DihedralSingletonScore_swigregister = _IMP_atom.DihedralSingletonScore_swigregister
2636 DihedralSingletonScore_swigregister(DihedralSingletonScore)
2639 """Proxy of C++ IMP::atom::ImproperSingletonScore class"""
2640 __swig_setmethods__ = {}
2642 __setattr__ =
lambda self, name, value: _swig_setattr(self, ImproperSingletonScore, name, value)
2643 __swig_getmethods__ = {}
2645 __getattr__ =
lambda self, name: _swig_getattr(self, ImproperSingletonScore, name)
2646 def __init__(self, *args):
2647 """__init__(IMP::atom::ImproperSingletonScore self, UnaryFunction f) -> ImproperSingletonScore"""
2648 this = _IMP_atom.new_ImproperSingletonScore(*args)
2649 try: self.this.append(this)
2650 except: self.this = this
2652 """get_input_particles(ImproperSingletonScore self, Particle arg2) -> IMP::kernel::ParticlesTemp"""
2653 return _IMP_atom.ImproperSingletonScore_get_input_particles(self, *args)
2656 """get_input_containers(ImproperSingletonScore self, Particle arg2) -> IMP::kernel::ContainersTemp"""
2657 return _IMP_atom.ImproperSingletonScore_get_input_containers(self, *args)
2659 def get_version_info(self):
2660 """get_version_info(ImproperSingletonScore self) -> VersionInfo"""
2661 return _IMP_atom.ImproperSingletonScore_get_version_info(self)
2663 def do_show(self, *args):
2664 """do_show(ImproperSingletonScore self, _ostream out)"""
2665 return _IMP_atom.ImproperSingletonScore_do_show(self, *args)
2667 __swig_destroy__ = _IMP_atom.delete_ImproperSingletonScore
2668 __del__ =
lambda self :
None;
2670 """__str__(ImproperSingletonScore self) -> std::string"""
2671 return _IMP_atom.ImproperSingletonScore___str__(self)
2674 """__repr__(ImproperSingletonScore self) -> std::string"""
2675 return _IMP_atom.ImproperSingletonScore___repr__(self)
2678 return _object_cast_to_ImproperSingletonScore(o)
2679 get_from = staticmethod(get_from)
2681 ImproperSingletonScore_swigregister = _IMP_atom.ImproperSingletonScore_swigregister
2682 ImproperSingletonScore_swigregister(ImproperSingletonScore)
2685 """Proxy of C++ IMP::atom::CoverBond class"""
2686 __swig_setmethods__ = {}
2688 __setattr__ =
lambda self, name, value: _swig_setattr(self, CoverBond, name, value)
2689 __swig_getmethods__ = {}
2691 __getattr__ =
lambda self, name: _swig_getattr(self, CoverBond, name)
2693 """__init__(IMP::atom::CoverBond self) -> CoverBond"""
2694 this = _IMP_atom.new_CoverBond()
2695 try: self.this.append(this)
2696 except: self.this = this
2698 """get_input_particles(CoverBond self, Particle arg2) -> IMP::kernel::ParticlesTemp"""
2699 return _IMP_atom.CoverBond_get_input_particles(self, *args)
2702 """get_input_containers(CoverBond self, Particle arg2) -> IMP::kernel::ContainersTemp"""
2703 return _IMP_atom.CoverBond_get_input_containers(self, *args)
2706 """get_output_particles(CoverBond self, Particle arg2) -> IMP::kernel::ParticlesTemp"""
2707 return _IMP_atom.CoverBond_get_output_particles(self, *args)
2710 """get_output_containers(CoverBond self, Particle arg2) -> IMP::kernel::ContainersTemp"""
2711 return _IMP_atom.CoverBond_get_output_containers(self, *args)
2713 def get_version_info(self):
2714 """get_version_info(CoverBond self) -> VersionInfo"""
2715 return _IMP_atom.CoverBond_get_version_info(self)
2717 def do_show(self, *args):
2718 """do_show(CoverBond self, _ostream out)"""
2719 return _IMP_atom.CoverBond_do_show(self, *args)
2721 __swig_destroy__ = _IMP_atom.delete_CoverBond
2722 __del__ =
lambda self :
None;
2724 """__str__(CoverBond self) -> std::string"""
2725 return _IMP_atom.CoverBond___str__(self)
2728 """__repr__(CoverBond self) -> std::string"""
2729 return _IMP_atom.CoverBond___repr__(self)
2732 return _object_cast_to_CoverBond(o)
2733 get_from = staticmethod(get_from)
2735 CoverBond_swigregister = _IMP_atom.CoverBond_swigregister
2736 CoverBond_swigregister(CoverBond)
2739 """Proxy of C++ IMP::atom::Simulator class"""
2740 __swig_setmethods__ = {}
2741 for _s
in [
IMP.kernel.Optimizer]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2742 __setattr__ =
lambda self, name, value: _swig_setattr(self, Simulator, name, value)
2743 __swig_getmethods__ = {}
2744 for _s
in [
IMP.kernel.Optimizer]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2745 __getattr__ =
lambda self, name: _swig_getattr(self, Simulator, name)
2746 def __init__(self, *args):
2748 __init__(IMP::atom::Simulator self, Model m, std::string name="Simulator %1%") -> Simulator
2749 __init__(IMP::atom::Simulator self, Model m) -> Simulator
2751 if self.__class__ == Simulator:
2755 this = _IMP_atom.new_Simulator(_self, *args)
2756 try: self.this.append(this)
2757 except: self.this = this
2758 if self.__class__ != Simulator:
2760 IMP.base._director_objects.register(self)
2764 def simulate(self, *args):
2765 """simulate(Simulator self, double time_in_fs) -> double"""
2766 return _IMP_atom.Simulator_simulate(self, *args)
2768 def get_temperature(self):
2769 """get_temperature(Simulator self) -> double"""
2770 return _IMP_atom.Simulator_get_temperature(self)
2772 def set_temperature(self, *args):
2773 """set_temperature(Simulator self, double d)"""
2774 return _IMP_atom.Simulator_set_temperature(self, *args)
2776 def set_maximum_time_step(self, *args):
2777 """set_maximum_time_step(Simulator self, double ts)"""
2778 return _IMP_atom.Simulator_set_maximum_time_step(self, *args)
2780 def get_maximum_time_step(self):
2781 """get_maximum_time_step(Simulator self) -> double"""
2782 return _IMP_atom.Simulator_get_maximum_time_step(self)
2784 def get_last_time_step(self):
2785 """get_last_time_step(Simulator self) -> double"""
2786 return _IMP_atom.Simulator_get_last_time_step(self)
2788 def set_time_step(self, *args):
2789 """set_time_step(Simulator self, double ts)"""
2790 return _IMP_atom.Simulator_set_time_step(self, *args)
2793 """get_kt(Simulator self) -> double"""
2794 return _IMP_atom.Simulator_get_kt(self)
2796 def get_current_time(self):
2797 """get_current_time(Simulator self) -> double"""
2798 return _IMP_atom.Simulator_get_current_time(self)
2801 """set_current_time(Simulator self, double ct)"""
2802 return _IMP_atom.Simulator_set_current_time(self, *args)
2804 def get_simulation_particles(self):
2805 """get_simulation_particles(Simulator self) -> IMP::kernel::ParticlesTemp"""
2806 return _IMP_atom.Simulator_get_simulation_particles(self)
2808 def get_simulation_particle_indexes(self):
2809 """get_simulation_particle_indexes(Simulator self) -> IMP::kernel::ParticleIndexes"""
2810 return _IMP_atom.Simulator_get_simulation_particle_indexes(self)
2812 def remove_particle(self, *args):
2813 """remove_particle(Simulator self, Particle d)"""
2814 return _IMP_atom.Simulator_remove_particle(self, *args)
2816 def remove_particles(self, *args):
2817 """remove_particles(Simulator self, IMP::kernel::Particles const & d)"""
2818 return _IMP_atom.Simulator_remove_particles(self, *args)
2820 def set_particles(self, *args):
2821 """set_particles(Simulator self, IMP::kernel::Particles const & ps)"""
2822 return _IMP_atom.Simulator_set_particles(self, *args)
2824 def set_particles_order(self, *args):
2825 """set_particles_order(Simulator self, IMP::kernel::Particles const & objs)"""
2826 return _IMP_atom.Simulator_set_particles_order(self, *args)
2829 """add_particle(Simulator self, Particle obj) -> unsigned int"""
2830 return _IMP_atom.Simulator_add_particle(self, *args)
2833 """add_particles(Simulator self, IMP::kernel::Particles const & objs)"""
2834 return _IMP_atom.Simulator_add_particles(self, *args)
2836 def clear_particles(self):
2837 """clear_particles(Simulator self)"""
2838 return _IMP_atom.Simulator_clear_particles(self)
2840 def get_number_of_particles(self):
2841 """get_number_of_particles(Simulator self) -> unsigned int"""
2842 return _IMP_atom.Simulator_get_number_of_particles(self)
2844 def get_has_particles(self):
2845 """get_has_particles(Simulator self) -> bool"""
2846 return _IMP_atom.Simulator_get_has_particles(self)
2848 def get_particle(self, *args):
2849 """get_particle(Simulator self, unsigned int i) -> Particle"""
2850 return _IMP_atom.Simulator_get_particle(self, *args)
2853 """get_particles(Simulator self) -> IMP::kernel::Particles"""
2854 return _IMP_atom.Simulator_get_particles(self)
2856 def reserve_particles(self, *args):
2857 """reserve_particles(Simulator self, unsigned int sz)"""
2858 return _IMP_atom.Simulator_reserve_particles(self, *args)
2860 def do_optimize(self, *args):
2861 """do_optimize(Simulator self, unsigned int max_steps) -> IMP::Float"""
2862 return _IMP_atom.Simulator_do_optimize(self, *args)
2864 def get_version_info(self):
2865 """get_version_info(Simulator self) -> VersionInfo"""
2866 return _IMP_atom.Simulator_get_version_info(self)
2868 def do_show(self, *args):
2869 """do_show(Simulator self, _ostream out)"""
2870 return _IMP_atom.Simulator_do_show(self, *args)
2872 __swig_destroy__ = _IMP_atom.delete_Simulator
2873 __del__ =
lambda self :
None;
2874 def setup(self, *args):
2875 """setup(Simulator self, IMP::kernel::ParticleIndexes const & arg0)"""
2876 return _IMP_atom.Simulator_setup(self, *args)
2878 def do_step(self, *args):
2879 """do_step(Simulator self, IMP::kernel::ParticleIndexes const & sc, double dt) -> double"""
2880 return _IMP_atom.Simulator_do_step(self, *args)
2882 def get_is_simulation_particle(self, *args):
2883 """get_is_simulation_particle(Simulator self, IMP::kernel::ParticleIndex p) -> bool"""
2884 return _IMP_atom.Simulator_get_is_simulation_particle(self, *args)
2887 """__str__(Simulator self) -> std::string"""
2888 return _IMP_atom.Simulator___str__(self)
2891 """__repr__(Simulator self) -> std::string"""
2892 return _IMP_atom.Simulator___repr__(self)
2895 return _object_cast_to_Simulator(o)
2896 get_from = staticmethod(get_from)
2898 def get_type_name(self):
2899 return self.__class__.__name__
2900 def do_show(self, out):
2902 def get_version_info(self):
2903 if"IMP::atom" ==
"IMP":
2904 return VersionInfo(
"python",
"0")
2906 return IMP.VersionInfo(
"python",
"0")
2908 return _object_cast_to_Simulator(o)
2909 get_from = staticmethod(get_from)
2911 def __disown__(self):
2913 _IMP_atom.disown_Simulator(self)
2914 return weakref_proxy(self)
2915 Simulator_swigregister = _IMP_atom.Simulator_swigregister
2916 Simulator_swigregister(Simulator)
2919 def get_energy_in_femto_joules(*args):
2920 """get_energy_in_femto_joules(double energy_in_kcal_per_mol) -> double"""
2921 return _IMP_atom.get_energy_in_femto_joules(*args)
2923 def get_force_in_femto_newtons(*args):
2924 """get_force_in_femto_newtons(double force_in_kcal_per_mol_per_angstrom) -> double"""
2925 return _IMP_atom.get_force_in_femto_newtons(*args)
2927 def get_spring_constant_in_femto_newtons_per_angstrom(*args):
2928 """get_spring_constant_in_femto_newtons_per_angstrom(double k_in_kcal_per_mol_per_angstrom_square) -> double"""
2929 return _IMP_atom.get_spring_constant_in_femto_newtons_per_angstrom(*args)
2930 class BrownianDynamics(Simulator):
2931 """Proxy of C++ IMP::atom::BrownianDynamics class"""
2932 __swig_setmethods__ = {}
2933 for _s
in [Simulator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2934 __setattr__ =
lambda self, name, value: _swig_setattr(self, BrownianDynamics, name, value)
2935 __swig_getmethods__ = {}
2936 for _s
in [Simulator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2937 __getattr__ =
lambda self, name: _swig_getattr(self, BrownianDynamics, name)
2938 def __init__(self, *args):
2940 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name="BrownianDynamics%1%") -> BrownianDynamics
2941 __init__(IMP::atom::BrownianDynamics self, Model m) -> BrownianDynamics
2943 this = _IMP_atom.new_BrownianDynamics(*args)
2944 try: self.this.append(this)
2945 except: self.this = this
2946 def set_maximum_move(self, *args):
2947 """set_maximum_move(BrownianDynamics self, double ms)"""
2948 return _IMP_atom.BrownianDynamics_set_maximum_move(self, *args)
2950 def set_use_stochastic_runge_kutta(self, *args):
2951 """set_use_stochastic_runge_kutta(BrownianDynamics self, bool tf)"""
2952 return _IMP_atom.BrownianDynamics_set_use_stochastic_runge_kutta(self, *args)
2955 """__str__(BrownianDynamics self) -> std::string"""
2956 return _IMP_atom.BrownianDynamics___str__(self)
2959 """__repr__(BrownianDynamics self) -> std::string"""
2960 return _IMP_atom.BrownianDynamics___repr__(self)
2963 return _object_cast_to_BrownianDynamics(o)
2964 get_from = staticmethod(get_from)
2966 __swig_destroy__ = _IMP_atom.delete_BrownianDynamics
2967 __del__ =
lambda self :
None;
2968 BrownianDynamics_swigregister = _IMP_atom.BrownianDynamics_swigregister
2969 BrownianDynamics_swigregister(BrownianDynamics)
2973 """get_maximum_time_step_estimate(BrownianDynamics bd) -> double"""
2974 return _IMP_atom.get_maximum_time_step_estimate(*args)
2976 def get_harmonic_sigma(*args):
2977 """get_harmonic_sigma(double D, double f) -> double"""
2978 return _IMP_atom.get_harmonic_sigma(*args)
2980 """Proxy of C++ IMP::atom::Diffusion class"""
2981 __swig_setmethods__ = {}
2982 for _s
in [
IMP.core.XYZ]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
2983 __setattr__ =
lambda self, name, value: _swig_setattr(self, Diffusion, name, value)
2984 __swig_getmethods__ = {}
2985 for _s
in [
IMP.core.XYZ]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
2986 __getattr__ =
lambda self, name: _swig_getattr(self, Diffusion, name)
2987 def __init__(self, *args):
2989 __init__(IMP::atom::Diffusion self) -> Diffusion
2990 __init__(IMP::atom::Diffusion self, Model m, IMP::kernel::ParticleIndex id) -> Diffusion
2991 __init__(IMP::atom::Diffusion self, Particle p) -> Diffusion
2993 this = _IMP_atom.new_Diffusion(*args)
2994 try: self.this.append(this)
2995 except: self.this = this
2996 def decorate_particle(*args):
2997 """decorate_particle(Particle p) -> Diffusion"""
2998 return _IMP_atom.Diffusion_decorate_particle(*args)
3000 if _newclass:decorate_particle = staticmethod(decorate_particle)
3001 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
3002 def show(self, *args):
3004 show(Diffusion self, _ostream out=std::cout)
3005 show(Diffusion self)
3007 return _IMP_atom.Diffusion_show(self, *args)
3009 def setup_particle(*args):
3011 setup_particle(Particle p, Vector3D v, IMP::Float D) -> Diffusion
3012 setup_particle(Particle p, IMP::Float D) -> Diffusion
3013 setup_particle(Particle p) -> Diffusion
3015 return _IMP_atom.Diffusion_setup_particle(*args)
3017 if _newclass:setup_particle = staticmethod(setup_particle)
3018 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
3019 def particle_is_instance(*args):
3021 particle_is_instance(Particle p) -> bool
3022 particle_is_instance(Model m, IMP::kernel::ParticleIndex p) -> bool
3024 return _IMP_atom.Diffusion_particle_is_instance(*args)
3026 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
3027 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
3028 def set_d(self, *args):
3029 """set_d(Diffusion self, double d)"""
3030 return _IMP_atom.Diffusion_set_d(self, *args)
3033 """get_d(Diffusion self) -> double"""
3034 return _IMP_atom.Diffusion_get_d(self)
3036 def set_diffusion_coefficient(self, *args):
3037 """set_diffusion_coefficient(Diffusion self, double d)"""
3038 return _IMP_atom.Diffusion_set_diffusion_coefficient(self, *args)
3041 """get_diffusion_coefficient(Diffusion self) -> double"""
3042 return _IMP_atom.Diffusion_get_diffusion_coefficient(self)
3044 def get_diffusion_coefficient_key():
3045 """get_diffusion_coefficient_key() -> FloatKey"""
3046 return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
3048 if _newclass:get_diffusion_coefficient_key = staticmethod(get_diffusion_coefficient_key)
3049 __swig_getmethods__[
"get_diffusion_coefficient_key"] =
lambda x: get_diffusion_coefficient_key
3050 def add_attribute(self, *args):
3052 add_attribute(Diffusion self, FloatKey k, IMP::Float v, bool opt)
3053 add_attribute(Diffusion self, FloatKey a0, IMP::Float a1)
3054 add_attribute(Diffusion self, IntKey a0, IMP::Int a1)
3055 add_attribute(Diffusion self, StringKey a0, IMP::String a1)
3056 add_attribute(Diffusion self, ParticleIndexKey a0, Particle a1)
3057 add_attribute(Diffusion self, ObjectKey a0, IMP::Object * a1)
3059 return _IMP_atom.Diffusion_add_attribute(self, *args)
3061 def get_value(self, *args):
3063 get_value(Diffusion self, FloatKey a0) -> IMP::Float
3064 get_value(Diffusion self, IntKey a0) -> IMP::Int
3065 get_value(Diffusion self, StringKey a0) -> IMP::String
3066 get_value(Diffusion self, ParticleIndexKey a0) -> Particle
3067 get_value(Diffusion self, ObjectKey a0) -> IMP::Object *
3069 return _IMP_atom.Diffusion_get_value(self, *args)
3071 def set_value(self, *args):
3073 set_value(Diffusion self, FloatKey a0, IMP::Float a1)
3074 set_value(Diffusion self, IntKey a0, IMP::Int a1)
3075 set_value(Diffusion self, StringKey a0, IMP::String a1)
3076 set_value(Diffusion self, ParticleIndexKey a0, Particle a1)
3077 set_value(Diffusion self, ObjectKey a0, IMP::Object * a1)
3079 return _IMP_atom.Diffusion_set_value(self, *args)
3081 def remove_attribute(self, *args):
3083 remove_attribute(Diffusion self, FloatKey a0)
3084 remove_attribute(Diffusion self, IntKey a0)
3085 remove_attribute(Diffusion self, StringKey a0)
3086 remove_attribute(Diffusion self, ParticleIndexKey a0)
3087 remove_attribute(Diffusion self, ObjectKey a0)
3089 return _IMP_atom.Diffusion_remove_attribute(self, *args)
3091 def has_attribute(self, *args):
3093 has_attribute(Diffusion self, FloatKey a0) -> bool
3094 has_attribute(Diffusion self, IntKey a0) -> bool
3095 has_attribute(Diffusion self, StringKey a0) -> bool
3096 has_attribute(Diffusion self, ParticleIndexKey a0) -> bool
3097 has_attribute(Diffusion self, ObjectKey a0) -> bool
3099 return _IMP_atom.Diffusion_has_attribute(self, *args)
3101 def get_derivative(self, *args):
3102 """get_derivative(Diffusion self, FloatKey a0) -> double"""
3103 return _IMP_atom.Diffusion_get_derivative(self, *args)
3106 """get_name(Diffusion self) -> std::string"""
3107 return _IMP_atom.Diffusion_get_name(self)
3109 def clear_caches(self):
3110 """clear_caches(Diffusion self)"""
3111 return _IMP_atom.Diffusion_clear_caches(self)
3113 def set_name(self, *args):
3114 """set_name(Diffusion self, std::string a0)"""
3115 return _IMP_atom.Diffusion_set_name(self, *args)
3118 """set_check_level(Diffusion self, IMP::base::CheckLevel a0)"""
3119 return _IMP_atom.Diffusion_set_check_level(self, *args)
3121 def add_to_derivative(self, *args):
3122 """add_to_derivative(Diffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3123 return _IMP_atom.Diffusion_add_to_derivative(self, *args)
3125 def set_is_optimized(self, *args):
3126 """set_is_optimized(Diffusion self, FloatKey a0, bool a1)"""
3127 return _IMP_atom.Diffusion_set_is_optimized(self, *args)
3129 def get_is_optimized(self, *args):
3130 """get_is_optimized(Diffusion self, FloatKey a0) -> bool"""
3131 return _IMP_atom.Diffusion_get_is_optimized(self, *args)
3134 """get_check_level(Diffusion self) -> IMP::base::CheckLevel"""
3135 return _IMP_atom.Diffusion_get_check_level(self)
3137 def __eq__(self, *args):
3139 __eq__(Diffusion self, Diffusion o) -> bool
3140 __eq__(Diffusion self, Particle d) -> bool
3142 return _IMP_atom.Diffusion___eq__(self, *args)
3144 def __ne__(self, *args):
3146 __ne__(Diffusion self, Diffusion o) -> bool
3147 __ne__(Diffusion self, Particle d) -> bool
3149 return _IMP_atom.Diffusion___ne__(self, *args)
3151 def __le__(self, *args):
3153 __le__(Diffusion self, Diffusion o) -> bool
3154 __le__(Diffusion self, Particle d) -> bool
3156 return _IMP_atom.Diffusion___le__(self, *args)
3158 def __lt__(self, *args):
3160 __lt__(Diffusion self, Diffusion o) -> bool
3161 __lt__(Diffusion self, Particle d) -> bool
3163 return _IMP_atom.Diffusion___lt__(self, *args)
3165 def __ge__(self, *args):
3167 __ge__(Diffusion self, Diffusion o) -> bool
3168 __ge__(Diffusion self, Particle d) -> bool
3170 return _IMP_atom.Diffusion___ge__(self, *args)
3172 def __gt__(self, *args):
3174 __gt__(Diffusion self, Diffusion o) -> bool
3175 __gt__(Diffusion self, Particle d) -> bool
3177 return _IMP_atom.Diffusion___gt__(self, *args)
3180 """__str__(Diffusion self) -> std::string"""
3181 return _IMP_atom.Diffusion___str__(self)
3184 """__repr__(Diffusion self) -> std::string"""
3185 return _IMP_atom.Diffusion___repr__(self)
3187 __swig_destroy__ = _IMP_atom.delete_Diffusion
3188 __del__ =
lambda self :
None;
3189 Diffusion_swigregister = _IMP_atom.Diffusion_swigregister
3190 Diffusion_swigregister(Diffusion)
3192 def Diffusion_decorate_particle(*args):
3193 """Diffusion_decorate_particle(Particle p) -> Diffusion"""
3194 return _IMP_atom.Diffusion_decorate_particle(*args)
3196 def Diffusion_setup_particle(*args):
3198 setup_particle(Particle p, Vector3D v, IMP::Float D) -> Diffusion
3199 setup_particle(Particle p, IMP::Float D) -> Diffusion
3200 Diffusion_setup_particle(Particle p) -> Diffusion
3202 return _IMP_atom.Diffusion_setup_particle(*args)
3204 def Diffusion_particle_is_instance(*args):
3206 particle_is_instance(Particle p) -> bool
3207 Diffusion_particle_is_instance(Model m, IMP::kernel::ParticleIndex p) -> bool
3209 return _IMP_atom.Diffusion_particle_is_instance(*args)
3211 def Diffusion_get_diffusion_coefficient_key():
3212 """Diffusion_get_diffusion_coefficient_key() -> FloatKey"""
3213 return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
3216 def get_diffusion_coefficient_from_cm2_per_second(*args):
3217 """get_diffusion_coefficient_from_cm2_per_second(double din) -> double"""
3218 return _IMP_atom.get_diffusion_coefficient_from_cm2_per_second(*args)
3219 class RigidBodyDiffusion(Diffusion):
3220 """Proxy of C++ IMP::atom::RigidBodyDiffusion class"""
3221 __swig_setmethods__ = {}
3222 for _s
in [Diffusion]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
3223 __setattr__ =
lambda self, name, value: _swig_setattr(self, RigidBodyDiffusion, name, value)
3224 __swig_getmethods__ = {}
3225 for _s
in [Diffusion]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
3226 __getattr__ =
lambda self, name: _swig_getattr(self, RigidBodyDiffusion, name)
3227 def __init__(self, *args):
3229 __init__(IMP::atom::RigidBodyDiffusion self) -> RigidBodyDiffusion
3230 __init__(IMP::atom::RigidBodyDiffusion self, Model m, IMP::kernel::ParticleIndex id) -> RigidBodyDiffusion
3231 __init__(IMP::atom::RigidBodyDiffusion self, Particle p) -> RigidBodyDiffusion
3233 this = _IMP_atom.new_RigidBodyDiffusion(*args)
3234 try: self.this.append(this)
3235 except: self.this = this
3236 def decorate_particle(*args):
3237 """decorate_particle(Particle p) -> RigidBodyDiffusion"""
3238 return _IMP_atom.RigidBodyDiffusion_decorate_particle(*args)
3240 if _newclass:decorate_particle = staticmethod(decorate_particle)
3241 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
3242 def show(self, *args):
3244 show(RigidBodyDiffusion self, _ostream out=std::cout)
3245 show(RigidBodyDiffusion self)
3247 return _IMP_atom.RigidBodyDiffusion_show(self, *args)
3249 def setup_particle(*args):
3250 """setup_particle(Particle p) -> RigidBodyDiffusion"""
3251 return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
3253 if _newclass:setup_particle = staticmethod(setup_particle)
3254 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
3256 """get_rotational_diffusion_coefficient(RigidBodyDiffusion self) -> double"""
3257 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient(self)
3259 def set_rotational_diffusion_coefficient(self, *args):
3260 """set_rotational_diffusion_coefficient(RigidBodyDiffusion self, double d)"""
3261 return _IMP_atom.RigidBodyDiffusion_set_rotational_diffusion_coefficient(self, *args)
3263 def particle_is_instance(*args):
3265 particle_is_instance(Particle p) -> bool
3266 particle_is_instance(Model m, IMP::kernel::ParticleIndex p) -> bool
3268 return _IMP_atom.RigidBodyDiffusion_particle_is_instance(*args)
3270 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
3271 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
3272 def get_rotational_diffusion_coefficient_key():
3273 """get_rotational_diffusion_coefficient_key() -> FloatKey"""
3274 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
3276 if _newclass:get_rotational_diffusion_coefficient_key = staticmethod(get_rotational_diffusion_coefficient_key)
3277 __swig_getmethods__[
"get_rotational_diffusion_coefficient_key"] =
lambda x: get_rotational_diffusion_coefficient_key
3278 def add_attribute(self, *args):
3280 add_attribute(RigidBodyDiffusion self, FloatKey k, IMP::Float v, bool opt)
3281 add_attribute(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
3282 add_attribute(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
3283 add_attribute(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
3284 add_attribute(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
3285 add_attribute(RigidBodyDiffusion self, ObjectKey a0, IMP::Object * a1)
3287 return _IMP_atom.RigidBodyDiffusion_add_attribute(self, *args)
3289 def get_value(self, *args):
3291 get_value(RigidBodyDiffusion self, FloatKey a0) -> IMP::Float
3292 get_value(RigidBodyDiffusion self, IntKey a0) -> IMP::Int
3293 get_value(RigidBodyDiffusion self, StringKey a0) -> IMP::String
3294 get_value(RigidBodyDiffusion self, ParticleIndexKey a0) -> Particle
3295 get_value(RigidBodyDiffusion self, ObjectKey a0) -> IMP::Object *
3297 return _IMP_atom.RigidBodyDiffusion_get_value(self, *args)
3299 def set_value(self, *args):
3301 set_value(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
3302 set_value(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
3303 set_value(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
3304 set_value(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
3305 set_value(RigidBodyDiffusion self, ObjectKey a0, IMP::Object * a1)
3307 return _IMP_atom.RigidBodyDiffusion_set_value(self, *args)
3309 def remove_attribute(self, *args):
3311 remove_attribute(RigidBodyDiffusion self, FloatKey a0)
3312 remove_attribute(RigidBodyDiffusion self, IntKey a0)
3313 remove_attribute(RigidBodyDiffusion self, StringKey a0)
3314 remove_attribute(RigidBodyDiffusion self, ParticleIndexKey a0)
3315 remove_attribute(RigidBodyDiffusion self, ObjectKey a0)
3317 return _IMP_atom.RigidBodyDiffusion_remove_attribute(self, *args)
3319 def has_attribute(self, *args):
3321 has_attribute(RigidBodyDiffusion self, FloatKey a0) -> bool
3322 has_attribute(RigidBodyDiffusion self, IntKey a0) -> bool
3323 has_attribute(RigidBodyDiffusion self, StringKey a0) -> bool
3324 has_attribute(RigidBodyDiffusion self, ParticleIndexKey a0) -> bool
3325 has_attribute(RigidBodyDiffusion self, ObjectKey a0) -> bool
3327 return _IMP_atom.RigidBodyDiffusion_has_attribute(self, *args)
3329 def get_derivative(self, *args):
3330 """get_derivative(RigidBodyDiffusion self, FloatKey a0) -> double"""
3331 return _IMP_atom.RigidBodyDiffusion_get_derivative(self, *args)
3334 """get_name(RigidBodyDiffusion self) -> std::string"""
3335 return _IMP_atom.RigidBodyDiffusion_get_name(self)
3337 def clear_caches(self):
3338 """clear_caches(RigidBodyDiffusion self)"""
3339 return _IMP_atom.RigidBodyDiffusion_clear_caches(self)
3341 def set_name(self, *args):
3342 """set_name(RigidBodyDiffusion self, std::string a0)"""
3343 return _IMP_atom.RigidBodyDiffusion_set_name(self, *args)
3346 """set_check_level(RigidBodyDiffusion self, IMP::base::CheckLevel a0)"""
3347 return _IMP_atom.RigidBodyDiffusion_set_check_level(self, *args)
3349 def add_to_derivative(self, *args):
3350 """add_to_derivative(RigidBodyDiffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3351 return _IMP_atom.RigidBodyDiffusion_add_to_derivative(self, *args)
3353 def set_is_optimized(self, *args):
3354 """set_is_optimized(RigidBodyDiffusion self, FloatKey a0, bool a1)"""
3355 return _IMP_atom.RigidBodyDiffusion_set_is_optimized(self, *args)
3357 def get_is_optimized(self, *args):
3358 """get_is_optimized(RigidBodyDiffusion self, FloatKey a0) -> bool"""
3359 return _IMP_atom.RigidBodyDiffusion_get_is_optimized(self, *args)
3362 """get_check_level(RigidBodyDiffusion self) -> IMP::base::CheckLevel"""
3363 return _IMP_atom.RigidBodyDiffusion_get_check_level(self)
3365 def __eq__(self, *args):
3367 __eq__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3368 __eq__(RigidBodyDiffusion self, Particle d) -> bool
3370 return _IMP_atom.RigidBodyDiffusion___eq__(self, *args)
3372 def __ne__(self, *args):
3374 __ne__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3375 __ne__(RigidBodyDiffusion self, Particle d) -> bool
3377 return _IMP_atom.RigidBodyDiffusion___ne__(self, *args)
3379 def __le__(self, *args):
3381 __le__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3382 __le__(RigidBodyDiffusion self, Particle d) -> bool
3384 return _IMP_atom.RigidBodyDiffusion___le__(self, *args)
3386 def __lt__(self, *args):
3388 __lt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3389 __lt__(RigidBodyDiffusion self, Particle d) -> bool
3391 return _IMP_atom.RigidBodyDiffusion___lt__(self, *args)
3393 def __ge__(self, *args):
3395 __ge__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3396 __ge__(RigidBodyDiffusion self, Particle d) -> bool
3398 return _IMP_atom.RigidBodyDiffusion___ge__(self, *args)
3400 def __gt__(self, *args):
3402 __gt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
3403 __gt__(RigidBodyDiffusion self, Particle d) -> bool
3405 return _IMP_atom.RigidBodyDiffusion___gt__(self, *args)
3408 """__str__(RigidBodyDiffusion self) -> std::string"""
3409 return _IMP_atom.RigidBodyDiffusion___str__(self)
3412 """__repr__(RigidBodyDiffusion self) -> std::string"""
3413 return _IMP_atom.RigidBodyDiffusion___repr__(self)
3415 __swig_destroy__ = _IMP_atom.delete_RigidBodyDiffusion
3416 __del__ =
lambda self :
None;
3417 RigidBodyDiffusion_swigregister = _IMP_atom.RigidBodyDiffusion_swigregister
3418 RigidBodyDiffusion_swigregister(RigidBodyDiffusion)
3420 def RigidBodyDiffusion_decorate_particle(*args):
3421 """RigidBodyDiffusion_decorate_particle(Particle p) -> RigidBodyDiffusion"""
3422 return _IMP_atom.RigidBodyDiffusion_decorate_particle(*args)
3424 def RigidBodyDiffusion_setup_particle(*args):
3425 """RigidBodyDiffusion_setup_particle(Particle p) -> RigidBodyDiffusion"""
3426 return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
3428 def RigidBodyDiffusion_particle_is_instance(*args):
3430 particle_is_instance(Particle p) -> bool
3431 RigidBodyDiffusion_particle_is_instance(Model m, IMP::kernel::ParticleIndex p) -> bool
3433 return _IMP_atom.RigidBodyDiffusion_particle_is_instance(*args)
3435 def RigidBodyDiffusion_get_rotational_diffusion_coefficient_key():
3436 """RigidBodyDiffusion_get_rotational_diffusion_coefficient_key() -> FloatKey"""
3437 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
3439 class Chain(Hierarchy):
3440 """Proxy of C++ IMP::atom::Chain class"""
3441 __swig_setmethods__ = {}
3442 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
3443 __setattr__ =
lambda self, name, value: _swig_setattr(self, Chain, name, value)
3444 __swig_getmethods__ = {}
3445 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
3446 __getattr__ =
lambda self, name: _swig_getattr(self, Chain, name)
3447 def __init__(self, *args):
3449 __init__(IMP::atom::Chain self) -> Chain
3450 __init__(IMP::atom::Chain self, Model m, IMP::kernel::ParticleIndex id) -> Chain
3451 __init__(IMP::atom::Chain self, Particle p) -> Chain
3453 this = _IMP_atom.new_Chain(*args)
3454 try: self.this.append(this)
3455 except: self.this = this
3456 def decorate_particle(*args):
3457 """decorate_particle(Particle p) -> Chain"""
3458 return _IMP_atom.Chain_decorate_particle(*args)
3460 if _newclass:decorate_particle = staticmethod(decorate_particle)
3461 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
3462 def show(self, *args):
3464 show(Chain self, _ostream out=std::cout)
3467 return _IMP_atom.Chain_show(self, *args)
3469 def setup_particle(*args):
3471 setup_particle(Model m, IMP::kernel::ParticleIndex pi, char id) -> Chain
3472 setup_particle(Particle p, char id) -> Chain
3473 setup_particle(Particle p, Chain o) -> Chain
3475 return _IMP_atom.Chain_setup_particle(*args)
3477 if _newclass:setup_particle = staticmethod(setup_particle)
3478 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
3479 def particle_is_instance(*args):
3480 """particle_is_instance(Particle p) -> bool"""
3481 return _IMP_atom.Chain_particle_is_instance(*args)
3483 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
3484 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
3486 """get_id(Chain self) -> char"""
3487 return _IMP_atom.Chain_get_id(self)
3489 def set_id(self, *args):
3490 """set_id(Chain self, char c)"""
3491 return _IMP_atom.Chain_set_id(self, *args)
3494 """get_id_key() -> IntKey"""
3495 return _IMP_atom.Chain_get_id_key()
3497 if _newclass:get_id_key = staticmethod(get_id_key)
3498 __swig_getmethods__[
"get_id_key"] =
lambda x: get_id_key
3499 def add_attribute(self, *args):
3501 add_attribute(Chain self, FloatKey k, IMP::Float v, bool opt)
3502 add_attribute(Chain self, FloatKey a0, IMP::Float a1)
3503 add_attribute(Chain self, IntKey a0, IMP::Int a1)
3504 add_attribute(Chain self, StringKey a0, IMP::String a1)
3505 add_attribute(Chain self, ParticleIndexKey a0, Particle a1)
3506 add_attribute(Chain self, ObjectKey a0, IMP::Object * a1)
3508 return _IMP_atom.Chain_add_attribute(self, *args)
3510 def get_value(self, *args):
3512 get_value(Chain self, FloatKey a0) -> IMP::Float
3513 get_value(Chain self, IntKey a0) -> IMP::Int
3514 get_value(Chain self, StringKey a0) -> IMP::String
3515 get_value(Chain self, ParticleIndexKey a0) -> Particle
3516 get_value(Chain self, ObjectKey a0) -> IMP::Object *
3518 return _IMP_atom.Chain_get_value(self, *args)
3520 def set_value(self, *args):
3522 set_value(Chain self, FloatKey a0, IMP::Float a1)
3523 set_value(Chain self, IntKey a0, IMP::Int a1)
3524 set_value(Chain self, StringKey a0, IMP::String a1)
3525 set_value(Chain self, ParticleIndexKey a0, Particle a1)
3526 set_value(Chain self, ObjectKey a0, IMP::Object * a1)
3528 return _IMP_atom.Chain_set_value(self, *args)
3530 def remove_attribute(self, *args):
3532 remove_attribute(Chain self, FloatKey a0)
3533 remove_attribute(Chain self, IntKey a0)
3534 remove_attribute(Chain self, StringKey a0)
3535 remove_attribute(Chain self, ParticleIndexKey a0)
3536 remove_attribute(Chain self, ObjectKey a0)
3538 return _IMP_atom.Chain_remove_attribute(self, *args)
3540 def has_attribute(self, *args):
3542 has_attribute(Chain self, FloatKey a0) -> bool
3543 has_attribute(Chain self, IntKey a0) -> bool
3544 has_attribute(Chain self, StringKey a0) -> bool
3545 has_attribute(Chain self, ParticleIndexKey a0) -> bool
3546 has_attribute(Chain self, ObjectKey a0) -> bool
3548 return _IMP_atom.Chain_has_attribute(self, *args)
3550 def get_derivative(self, *args):
3551 """get_derivative(Chain self, FloatKey a0) -> double"""
3552 return _IMP_atom.Chain_get_derivative(self, *args)
3555 """get_name(Chain self) -> std::string"""
3556 return _IMP_atom.Chain_get_name(self)
3558 def clear_caches(self):
3559 """clear_caches(Chain self)"""
3560 return _IMP_atom.Chain_clear_caches(self)
3562 def set_name(self, *args):
3563 """set_name(Chain self, std::string a0)"""
3564 return _IMP_atom.Chain_set_name(self, *args)
3567 """set_check_level(Chain self, IMP::base::CheckLevel a0)"""
3568 return _IMP_atom.Chain_set_check_level(self, *args)
3570 def add_to_derivative(self, *args):
3571 """add_to_derivative(Chain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3572 return _IMP_atom.Chain_add_to_derivative(self, *args)
3574 def set_is_optimized(self, *args):
3575 """set_is_optimized(Chain self, FloatKey a0, bool a1)"""
3576 return _IMP_atom.Chain_set_is_optimized(self, *args)
3578 def get_is_optimized(self, *args):
3579 """get_is_optimized(Chain self, FloatKey a0) -> bool"""
3580 return _IMP_atom.Chain_get_is_optimized(self, *args)
3583 """get_check_level(Chain self) -> IMP::base::CheckLevel"""
3584 return _IMP_atom.Chain_get_check_level(self)
3586 def __eq__(self, *args):
3588 __eq__(Chain self, Chain o) -> bool
3589 __eq__(Chain self, Particle d) -> bool
3591 return _IMP_atom.Chain___eq__(self, *args)
3593 def __ne__(self, *args):
3595 __ne__(Chain self, Chain o) -> bool
3596 __ne__(Chain self, Particle d) -> bool
3598 return _IMP_atom.Chain___ne__(self, *args)
3600 def __le__(self, *args):
3602 __le__(Chain self, Chain o) -> bool
3603 __le__(Chain self, Particle d) -> bool
3605 return _IMP_atom.Chain___le__(self, *args)
3607 def __lt__(self, *args):
3609 __lt__(Chain self, Chain o) -> bool
3610 __lt__(Chain self, Particle d) -> bool
3612 return _IMP_atom.Chain___lt__(self, *args)
3614 def __ge__(self, *args):
3616 __ge__(Chain self, Chain o) -> bool
3617 __ge__(Chain self, Particle d) -> bool
3619 return _IMP_atom.Chain___ge__(self, *args)
3621 def __gt__(self, *args):
3623 __gt__(Chain self, Chain o) -> bool
3624 __gt__(Chain self, Particle d) -> bool
3626 return _IMP_atom.Chain___gt__(self, *args)
3629 """__str__(Chain self) -> std::string"""
3630 return _IMP_atom.Chain___str__(self)
3633 """__repr__(Chain self) -> std::string"""
3634 return _IMP_atom.Chain___repr__(self)
3636 __swig_destroy__ = _IMP_atom.delete_Chain
3637 __del__ =
lambda self :
None;
3638 Chain_swigregister = _IMP_atom.Chain_swigregister
3639 Chain_swigregister(Chain)
3641 def Chain_decorate_particle(*args):
3642 """Chain_decorate_particle(Particle p) -> Chain"""
3643 return _IMP_atom.Chain_decorate_particle(*args)
3645 def Chain_setup_particle(*args):
3647 setup_particle(Model m, IMP::kernel::ParticleIndex pi, char id) -> Chain
3648 setup_particle(Particle p, char id) -> Chain
3649 Chain_setup_particle(Particle p, Chain o) -> Chain
3651 return _IMP_atom.Chain_setup_particle(*args)
3653 def Chain_particle_is_instance(*args):
3654 """Chain_particle_is_instance(Particle p) -> bool"""
3655 return _IMP_atom.Chain_particle_is_instance(*args)
3657 def Chain_get_id_key():
3658 """Chain_get_id_key() -> IntKey"""
3659 return _IMP_atom.Chain_get_id_key()
3663 """get_chain(Hierarchy h) -> Chain"""
3664 return _IMP_atom.get_chain(*args)
3666 """Proxy of C++ IMP::atom::Charged class"""
3667 __swig_setmethods__ = {}
3668 for _s
in [
IMP.core.XYZ]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
3669 __setattr__ =
lambda self, name, value: _swig_setattr(self, Charged, name, value)
3670 __swig_getmethods__ = {}
3671 for _s
in [
IMP.core.XYZ]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
3672 __getattr__ =
lambda self, name: _swig_getattr(self, Charged, name)
3673 def __init__(self, *args):
3675 __init__(IMP::atom::Charged self) -> Charged
3676 __init__(IMP::atom::Charged self, Model m, IMP::kernel::ParticleIndex id) -> Charged
3677 __init__(IMP::atom::Charged self, Particle p) -> Charged
3679 this = _IMP_atom.new_Charged(*args)
3680 try: self.this.append(this)
3681 except: self.this = this
3682 def decorate_particle(*args):
3683 """decorate_particle(Particle p) -> Charged"""
3684 return _IMP_atom.Charged_decorate_particle(*args)
3686 if _newclass:decorate_particle = staticmethod(decorate_particle)
3687 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
3688 def show(self, *args):
3690 show(Charged self, _ostream out=std::cout)
3693 return _IMP_atom.Charged_show(self, *args)
3695 def setup_particle(*args):
3697 setup_particle(Particle p, Vector3D v, IMP::Float charge) -> Charged
3698 setup_particle(Particle p, IMP::Float charge=0) -> Charged
3699 setup_particle(Particle p) -> Charged
3701 return _IMP_atom.Charged_setup_particle(*args)
3703 if _newclass:setup_particle = staticmethod(setup_particle)
3704 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
3705 def get_charge(self):
3706 """get_charge(Charged self) -> IMP::Float"""
3707 return _IMP_atom.Charged_get_charge(self)
3709 def set_charge(self, *args):
3710 """set_charge(Charged self, IMP::Float t)"""
3711 return _IMP_atom.Charged_set_charge(self, *args)
3713 def particle_is_instance(*args):
3714 """particle_is_instance(Particle p) -> bool"""
3715 return _IMP_atom.Charged_particle_is_instance(*args)
3717 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
3718 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
3719 def get_charge_key():
3720 """get_charge_key() -> FloatKey"""
3721 return _IMP_atom.Charged_get_charge_key()
3723 if _newclass:get_charge_key = staticmethod(get_charge_key)
3724 __swig_getmethods__[
"get_charge_key"] =
lambda x: get_charge_key
3725 def add_attribute(self, *args):
3727 add_attribute(Charged self, FloatKey k, IMP::Float v, bool opt)
3728 add_attribute(Charged self, FloatKey a0, IMP::Float a1)
3729 add_attribute(Charged self, IntKey a0, IMP::Int a1)
3730 add_attribute(Charged self, StringKey a0, IMP::String a1)
3731 add_attribute(Charged self, ParticleIndexKey a0, Particle a1)
3732 add_attribute(Charged self, ObjectKey a0, IMP::Object * a1)
3734 return _IMP_atom.Charged_add_attribute(self, *args)
3736 def get_value(self, *args):
3738 get_value(Charged self, FloatKey a0) -> IMP::Float
3739 get_value(Charged self, IntKey a0) -> IMP::Int
3740 get_value(Charged self, StringKey a0) -> IMP::String
3741 get_value(Charged self, ParticleIndexKey a0) -> Particle
3742 get_value(Charged self, ObjectKey a0) -> IMP::Object *
3744 return _IMP_atom.Charged_get_value(self, *args)
3746 def set_value(self, *args):
3748 set_value(Charged self, FloatKey a0, IMP::Float a1)
3749 set_value(Charged self, IntKey a0, IMP::Int a1)
3750 set_value(Charged self, StringKey a0, IMP::String a1)
3751 set_value(Charged self, ParticleIndexKey a0, Particle a1)
3752 set_value(Charged self, ObjectKey a0, IMP::Object * a1)
3754 return _IMP_atom.Charged_set_value(self, *args)
3756 def remove_attribute(self, *args):
3758 remove_attribute(Charged self, FloatKey a0)
3759 remove_attribute(Charged self, IntKey a0)
3760 remove_attribute(Charged self, StringKey a0)
3761 remove_attribute(Charged self, ParticleIndexKey a0)
3762 remove_attribute(Charged self, ObjectKey a0)
3764 return _IMP_atom.Charged_remove_attribute(self, *args)
3766 def has_attribute(self, *args):
3768 has_attribute(Charged self, FloatKey a0) -> bool
3769 has_attribute(Charged self, IntKey a0) -> bool
3770 has_attribute(Charged self, StringKey a0) -> bool
3771 has_attribute(Charged self, ParticleIndexKey a0) -> bool
3772 has_attribute(Charged self, ObjectKey a0) -> bool
3774 return _IMP_atom.Charged_has_attribute(self, *args)
3776 def get_derivative(self, *args):
3777 """get_derivative(Charged self, FloatKey a0) -> double"""
3778 return _IMP_atom.Charged_get_derivative(self, *args)
3781 """get_name(Charged self) -> std::string"""
3782 return _IMP_atom.Charged_get_name(self)
3784 def clear_caches(self):
3785 """clear_caches(Charged self)"""
3786 return _IMP_atom.Charged_clear_caches(self)
3788 def set_name(self, *args):
3789 """set_name(Charged self, std::string a0)"""
3790 return _IMP_atom.Charged_set_name(self, *args)
3793 """set_check_level(Charged self, IMP::base::CheckLevel a0)"""
3794 return _IMP_atom.Charged_set_check_level(self, *args)
3796 def add_to_derivative(self, *args):
3797 """add_to_derivative(Charged self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3798 return _IMP_atom.Charged_add_to_derivative(self, *args)
3800 def set_is_optimized(self, *args):
3801 """set_is_optimized(Charged self, FloatKey a0, bool a1)"""
3802 return _IMP_atom.Charged_set_is_optimized(self, *args)
3804 def get_is_optimized(self, *args):
3805 """get_is_optimized(Charged self, FloatKey a0) -> bool"""
3806 return _IMP_atom.Charged_get_is_optimized(self, *args)
3809 """get_check_level(Charged self) -> IMP::base::CheckLevel"""
3810 return _IMP_atom.Charged_get_check_level(self)
3812 def __eq__(self, *args):
3814 __eq__(Charged self, Charged o) -> bool
3815 __eq__(Charged self, Particle d) -> bool
3817 return _IMP_atom.Charged___eq__(self, *args)
3819 def __ne__(self, *args):
3821 __ne__(Charged self, Charged o) -> bool
3822 __ne__(Charged self, Particle d) -> bool
3824 return _IMP_atom.Charged___ne__(self, *args)
3826 def __le__(self, *args):
3828 __le__(Charged self, Charged o) -> bool
3829 __le__(Charged self, Particle d) -> bool
3831 return _IMP_atom.Charged___le__(self, *args)
3833 def __lt__(self, *args):
3835 __lt__(Charged self, Charged o) -> bool
3836 __lt__(Charged self, Particle d) -> bool
3838 return _IMP_atom.Charged___lt__(self, *args)
3840 def __ge__(self, *args):
3842 __ge__(Charged self, Charged o) -> bool
3843 __ge__(Charged self, Particle d) -> bool
3845 return _IMP_atom.Charged___ge__(self, *args)
3847 def __gt__(self, *args):
3849 __gt__(Charged self, Charged o) -> bool
3850 __gt__(Charged self, Particle d) -> bool
3852 return _IMP_atom.Charged___gt__(self, *args)
3855 """__str__(Charged self) -> std::string"""
3856 return _IMP_atom.Charged___str__(self)
3859 """__repr__(Charged self) -> std::string"""
3860 return _IMP_atom.Charged___repr__(self)
3862 __swig_destroy__ = _IMP_atom.delete_Charged
3863 __del__ =
lambda self :
None;
3864 Charged_swigregister = _IMP_atom.Charged_swigregister
3865 Charged_swigregister(Charged)
3867 def Charged_decorate_particle(*args):
3868 """Charged_decorate_particle(Particle p) -> Charged"""
3869 return _IMP_atom.Charged_decorate_particle(*args)
3871 def Charged_setup_particle(*args):
3873 setup_particle(Particle p, Vector3D v, IMP::Float charge) -> Charged
3874 setup_particle(Particle p, IMP::Float charge=0) -> Charged
3875 Charged_setup_particle(Particle p) -> Charged
3877 return _IMP_atom.Charged_setup_particle(*args)
3879 def Charged_particle_is_instance(*args):
3880 """Charged_particle_is_instance(Particle p) -> bool"""
3881 return _IMP_atom.Charged_particle_is_instance(*args)
3883 def Charged_get_charge_key():
3884 """Charged_get_charge_key() -> FloatKey"""
3885 return _IMP_atom.Charged_get_charge_key()
3888 """Proxy of C++ IMP::atom::CoulombPairScore class"""
3889 __swig_setmethods__ = {}
3890 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
3891 __setattr__ =
lambda self, name, value: _swig_setattr(self, CoulombPairScore, name, value)
3892 __swig_getmethods__ = {}
3893 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
3894 __getattr__ =
lambda self, name: _swig_getattr(self, CoulombPairScore, name)
3895 def __init__(self, *args):
3896 """__init__(IMP::atom::CoulombPairScore self, SmoothingFunction f) -> CoulombPairScore"""
3897 this = _IMP_atom.new_CoulombPairScore(*args)
3898 try: self.this.append(this)
3899 except: self.this = this
3900 def set_relative_dielectric(self, *args):
3901 """set_relative_dielectric(CoulombPairScore self, double relative_dielectric)"""
3902 return _IMP_atom.CoulombPairScore_set_relative_dielectric(self, *args)
3904 def get_relative_dielectric(self):
3905 """get_relative_dielectric(CoulombPairScore self) -> double"""
3906 return _IMP_atom.CoulombPairScore_get_relative_dielectric(self)
3908 def do_create_current_decomposition(self, *args):
3909 """do_create_current_decomposition(CoulombPairScore self, Model m, IMP::kernel::ParticleIndexPair const & vt) -> IMP::kernel::Restraints"""
3910 return _IMP_atom.CoulombPairScore_do_create_current_decomposition(self, *args)
3912 def get_version_info(self):
3913 """get_version_info(CoulombPairScore self) -> VersionInfo"""
3914 return _IMP_atom.CoulombPairScore_get_version_info(self)
3916 def do_show(self, *args):
3917 """do_show(CoulombPairScore self, _ostream out)"""
3918 return _IMP_atom.CoulombPairScore_do_show(self, *args)
3920 __swig_destroy__ = _IMP_atom.delete_CoulombPairScore
3921 __del__ =
lambda self :
None;
3923 """__str__(CoulombPairScore self) -> std::string"""
3924 return _IMP_atom.CoulombPairScore___str__(self)
3927 """__repr__(CoulombPairScore self) -> std::string"""
3928 return _IMP_atom.CoulombPairScore___repr__(self)
3931 return _object_cast_to_CoulombPairScore(o)
3932 get_from = staticmethod(get_from)
3934 CoulombPairScore_swigregister = _IMP_atom.CoulombPairScore_swigregister
3935 CoulombPairScore_swigregister(CoulombPairScore)
3937 class Domain(Hierarchy):
3938 """Proxy of C++ IMP::atom::Domain class"""
3939 __swig_setmethods__ = {}
3940 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
3941 __setattr__ =
lambda self, name, value: _swig_setattr(self, Domain, name, value)
3942 __swig_getmethods__ = {}
3943 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
3944 __getattr__ =
lambda self, name: _swig_getattr(self, Domain, name)
3945 def setup_particle(*args):
3947 setup_particle(Particle p, IMP::Int b, IMP::Int e) -> Domain
3948 setup_particle(Particle p, IMP::IntRange r) -> Domain
3949 setup_particle(Particle p, Domain o) -> Domain
3951 return _IMP_atom.Domain_setup_particle(*args)
3953 if _newclass:setup_particle = staticmethod(setup_particle)
3954 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
3955 __swig_destroy__ = _IMP_atom.delete_Domain
3956 __del__ =
lambda self :
None;
3957 def particle_is_instance(*args):
3958 """particle_is_instance(Particle p) -> bool"""
3959 return _IMP_atom.Domain_particle_is_instance(*args)
3961 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
3962 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
3963 def set_index_range(self, *args):
3964 """set_index_range(Domain self, IMP::IntRange ir)"""
3965 return _IMP_atom.Domain_set_index_range(self, *args)
3967 def get_index_range(self):
3968 """get_index_range(Domain self) -> IMP::IntRange"""
3969 return _IMP_atom.Domain_get_index_range(self)
3971 def get_begin_index(self):
3972 """get_begin_index(Domain self) -> IMP::Int"""
3973 return _IMP_atom.Domain_get_begin_index(self)
3975 def get_end_index(self):
3976 """get_end_index(Domain self) -> IMP::Int"""
3977 return _IMP_atom.Domain_get_end_index(self)
3979 def __init__(self, *args):
3981 __init__(IMP::atom::Domain self) -> Domain
3982 __init__(IMP::atom::Domain self, Model m, IMP::kernel::ParticleIndex id) -> Domain
3983 __init__(IMP::atom::Domain self, Particle p) -> Domain
3985 this = _IMP_atom.new_Domain(*args)
3986 try: self.this.append(this)
3987 except: self.this = this
3988 def decorate_particle(*args):
3989 """decorate_particle(Particle p) -> Domain"""
3990 return _IMP_atom.Domain_decorate_particle(*args)
3992 if _newclass:decorate_particle = staticmethod(decorate_particle)
3993 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
3994 def show(self, *args):
3996 show(Domain self, _ostream out=std::cout)
3999 return _IMP_atom.Domain_show(self, *args)
4001 def add_attribute(self, *args):
4003 add_attribute(Domain self, FloatKey k, IMP::Float v, bool opt)
4004 add_attribute(Domain self, FloatKey a0, IMP::Float a1)
4005 add_attribute(Domain self, IntKey a0, IMP::Int a1)
4006 add_attribute(Domain self, StringKey a0, IMP::String a1)
4007 add_attribute(Domain self, ParticleIndexKey a0, Particle a1)
4008 add_attribute(Domain self, ObjectKey a0, IMP::Object * a1)
4010 return _IMP_atom.Domain_add_attribute(self, *args)
4012 def get_value(self, *args):
4014 get_value(Domain self, FloatKey a0) -> IMP::Float
4015 get_value(Domain self, IntKey a0) -> IMP::Int
4016 get_value(Domain self, StringKey a0) -> IMP::String
4017 get_value(Domain self, ParticleIndexKey a0) -> Particle
4018 get_value(Domain self, ObjectKey a0) -> IMP::Object *
4020 return _IMP_atom.Domain_get_value(self, *args)
4022 def set_value(self, *args):
4024 set_value(Domain self, FloatKey a0, IMP::Float a1)
4025 set_value(Domain self, IntKey a0, IMP::Int a1)
4026 set_value(Domain self, StringKey a0, IMP::String a1)
4027 set_value(Domain self, ParticleIndexKey a0, Particle a1)
4028 set_value(Domain self, ObjectKey a0, IMP::Object * a1)
4030 return _IMP_atom.Domain_set_value(self, *args)
4032 def remove_attribute(self, *args):
4034 remove_attribute(Domain self, FloatKey a0)
4035 remove_attribute(Domain self, IntKey a0)
4036 remove_attribute(Domain self, StringKey a0)
4037 remove_attribute(Domain self, ParticleIndexKey a0)
4038 remove_attribute(Domain self, ObjectKey a0)
4040 return _IMP_atom.Domain_remove_attribute(self, *args)
4042 def has_attribute(self, *args):
4044 has_attribute(Domain self, FloatKey a0) -> bool
4045 has_attribute(Domain self, IntKey a0) -> bool
4046 has_attribute(Domain self, StringKey a0) -> bool
4047 has_attribute(Domain self, ParticleIndexKey a0) -> bool
4048 has_attribute(Domain self, ObjectKey a0) -> bool
4050 return _IMP_atom.Domain_has_attribute(self, *args)
4052 def get_derivative(self, *args):
4053 """get_derivative(Domain self, FloatKey a0) -> double"""
4054 return _IMP_atom.Domain_get_derivative(self, *args)
4057 """get_name(Domain self) -> std::string"""
4058 return _IMP_atom.Domain_get_name(self)
4060 def clear_caches(self):
4061 """clear_caches(Domain self)"""
4062 return _IMP_atom.Domain_clear_caches(self)
4064 def set_name(self, *args):
4065 """set_name(Domain self, std::string a0)"""
4066 return _IMP_atom.Domain_set_name(self, *args)
4069 """set_check_level(Domain self, IMP::base::CheckLevel a0)"""
4070 return _IMP_atom.Domain_set_check_level(self, *args)
4072 def add_to_derivative(self, *args):
4073 """add_to_derivative(Domain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4074 return _IMP_atom.Domain_add_to_derivative(self, *args)
4076 def set_is_optimized(self, *args):
4077 """set_is_optimized(Domain self, FloatKey a0, bool a1)"""
4078 return _IMP_atom.Domain_set_is_optimized(self, *args)
4080 def get_is_optimized(self, *args):
4081 """get_is_optimized(Domain self, FloatKey a0) -> bool"""
4082 return _IMP_atom.Domain_get_is_optimized(self, *args)
4085 """get_check_level(Domain self) -> IMP::base::CheckLevel"""
4086 return _IMP_atom.Domain_get_check_level(self)
4088 def __eq__(self, *args):
4090 __eq__(Domain self, Domain o) -> bool
4091 __eq__(Domain self, Particle d) -> bool
4093 return _IMP_atom.Domain___eq__(self, *args)
4095 def __ne__(self, *args):
4097 __ne__(Domain self, Domain o) -> bool
4098 __ne__(Domain self, Particle d) -> bool
4100 return _IMP_atom.Domain___ne__(self, *args)
4102 def __le__(self, *args):
4104 __le__(Domain self, Domain o) -> bool
4105 __le__(Domain self, Particle d) -> bool
4107 return _IMP_atom.Domain___le__(self, *args)
4109 def __lt__(self, *args):
4111 __lt__(Domain self, Domain o) -> bool
4112 __lt__(Domain self, Particle d) -> bool
4114 return _IMP_atom.Domain___lt__(self, *args)
4116 def __ge__(self, *args):
4118 __ge__(Domain self, Domain o) -> bool
4119 __ge__(Domain self, Particle d) -> bool
4121 return _IMP_atom.Domain___ge__(self, *args)
4123 def __gt__(self, *args):
4125 __gt__(Domain self, Domain o) -> bool
4126 __gt__(Domain self, Particle d) -> bool
4128 return _IMP_atom.Domain___gt__(self, *args)
4131 """__str__(Domain self) -> std::string"""
4132 return _IMP_atom.Domain___str__(self)
4135 """__repr__(Domain self) -> std::string"""
4136 return _IMP_atom.Domain___repr__(self)
4138 Domain_swigregister = _IMP_atom.Domain_swigregister
4139 Domain_swigregister(Domain)
4141 def Domain_setup_particle(*args):
4143 setup_particle(Particle p, IMP::Int b, IMP::Int e) -> Domain
4144 setup_particle(Particle p, IMP::IntRange r) -> Domain
4145 Domain_setup_particle(Particle p, Domain o) -> Domain
4147 return _IMP_atom.Domain_setup_particle(*args)
4149 def Domain_particle_is_instance(*args):
4150 """Domain_particle_is_instance(Particle p) -> bool"""
4151 return _IMP_atom.Domain_particle_is_instance(*args)
4153 def Domain_decorate_particle(*args):
4154 """Domain_decorate_particle(Particle p) -> Domain"""
4155 return _IMP_atom.Domain_decorate_particle(*args)
4158 """Proxy of C++ IMP::atom::LennardJones class"""
4159 __swig_setmethods__ = {}
4160 for _s
in [
IMP.core.XYZR]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4161 __setattr__ =
lambda self, name, value: _swig_setattr(self, LennardJones, name, value)
4162 __swig_getmethods__ = {}
4163 for _s
in [
IMP.core.XYZR]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4164 __getattr__ =
lambda self, name: _swig_getattr(self, LennardJones, name)
4165 def __init__(self, *args):
4167 __init__(IMP::atom::LennardJones self) -> LennardJones
4168 __init__(IMP::atom::LennardJones self, Model m, IMP::kernel::ParticleIndex id) -> LennardJones
4169 __init__(IMP::atom::LennardJones self, Particle p) -> LennardJones
4171 this = _IMP_atom.new_LennardJones(*args)
4172 try: self.this.append(this)
4173 except: self.this = this
4174 def decorate_particle(*args):
4175 """decorate_particle(Particle p) -> LennardJones"""
4176 return _IMP_atom.LennardJones_decorate_particle(*args)
4178 if _newclass:decorate_particle = staticmethod(decorate_particle)
4179 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
4180 def show(self, *args):
4182 show(LennardJones self, _ostream out=std::cout)
4183 show(LennardJones self)
4185 return _IMP_atom.LennardJones_show(self, *args)
4187 def setup_particle(*args):
4189 setup_particle(Particle p, IMP::Float well_depth=0) -> LennardJones
4190 setup_particle(Particle p) -> LennardJones
4192 return _IMP_atom.LennardJones_setup_particle(*args)
4194 if _newclass:setup_particle = staticmethod(setup_particle)
4195 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
4196 def get_well_depth(self):
4197 """get_well_depth(LennardJones self) -> IMP::Float"""
4198 return _IMP_atom.LennardJones_get_well_depth(self)
4200 def set_well_depth(self, *args):
4201 """set_well_depth(LennardJones self, IMP::Float well_depth)"""
4202 return _IMP_atom.LennardJones_set_well_depth(self, *args)
4204 def particle_is_instance(*args):
4205 """particle_is_instance(Particle p) -> bool"""
4206 return _IMP_atom.LennardJones_particle_is_instance(*args)
4208 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
4209 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
4210 def get_well_depth_key():
4211 """get_well_depth_key() -> FloatKey"""
4212 return _IMP_atom.LennardJones_get_well_depth_key()
4214 if _newclass:get_well_depth_key = staticmethod(get_well_depth_key)
4215 __swig_getmethods__[
"get_well_depth_key"] =
lambda x: get_well_depth_key
4216 def add_attribute(self, *args):
4218 add_attribute(LennardJones self, FloatKey k, IMP::Float v, bool opt)
4219 add_attribute(LennardJones self, FloatKey a0, IMP::Float a1)
4220 add_attribute(LennardJones self, IntKey a0, IMP::Int a1)
4221 add_attribute(LennardJones self, StringKey a0, IMP::String a1)
4222 add_attribute(LennardJones self, ParticleIndexKey a0, Particle a1)
4223 add_attribute(LennardJones self, ObjectKey a0, IMP::Object * a1)
4225 return _IMP_atom.LennardJones_add_attribute(self, *args)
4227 def get_value(self, *args):
4229 get_value(LennardJones self, FloatKey a0) -> IMP::Float
4230 get_value(LennardJones self, IntKey a0) -> IMP::Int
4231 get_value(LennardJones self, StringKey a0) -> IMP::String
4232 get_value(LennardJones self, ParticleIndexKey a0) -> Particle
4233 get_value(LennardJones self, ObjectKey a0) -> IMP::Object *
4235 return _IMP_atom.LennardJones_get_value(self, *args)
4237 def set_value(self, *args):
4239 set_value(LennardJones self, FloatKey a0, IMP::Float a1)
4240 set_value(LennardJones self, IntKey a0, IMP::Int a1)
4241 set_value(LennardJones self, StringKey a0, IMP::String a1)
4242 set_value(LennardJones self, ParticleIndexKey a0, Particle a1)
4243 set_value(LennardJones self, ObjectKey a0, IMP::Object * a1)
4245 return _IMP_atom.LennardJones_set_value(self, *args)
4247 def remove_attribute(self, *args):
4249 remove_attribute(LennardJones self, FloatKey a0)
4250 remove_attribute(LennardJones self, IntKey a0)
4251 remove_attribute(LennardJones self, StringKey a0)
4252 remove_attribute(LennardJones self, ParticleIndexKey a0)
4253 remove_attribute(LennardJones self, ObjectKey a0)
4255 return _IMP_atom.LennardJones_remove_attribute(self, *args)
4257 def has_attribute(self, *args):
4259 has_attribute(LennardJones self, FloatKey a0) -> bool
4260 has_attribute(LennardJones self, IntKey a0) -> bool
4261 has_attribute(LennardJones self, StringKey a0) -> bool
4262 has_attribute(LennardJones self, ParticleIndexKey a0) -> bool
4263 has_attribute(LennardJones self, ObjectKey a0) -> bool
4265 return _IMP_atom.LennardJones_has_attribute(self, *args)
4267 def get_derivative(self, *args):
4268 """get_derivative(LennardJones self, FloatKey a0) -> double"""
4269 return _IMP_atom.LennardJones_get_derivative(self, *args)
4272 """get_name(LennardJones self) -> std::string"""
4273 return _IMP_atom.LennardJones_get_name(self)
4275 def clear_caches(self):
4276 """clear_caches(LennardJones self)"""
4277 return _IMP_atom.LennardJones_clear_caches(self)
4279 def set_name(self, *args):
4280 """set_name(LennardJones self, std::string a0)"""
4281 return _IMP_atom.LennardJones_set_name(self, *args)
4284 """set_check_level(LennardJones self, IMP::base::CheckLevel a0)"""
4285 return _IMP_atom.LennardJones_set_check_level(self, *args)
4287 def add_to_derivative(self, *args):
4288 """add_to_derivative(LennardJones self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4289 return _IMP_atom.LennardJones_add_to_derivative(self, *args)
4291 def set_is_optimized(self, *args):
4292 """set_is_optimized(LennardJones self, FloatKey a0, bool a1)"""
4293 return _IMP_atom.LennardJones_set_is_optimized(self, *args)
4295 def get_is_optimized(self, *args):
4296 """get_is_optimized(LennardJones self, FloatKey a0) -> bool"""
4297 return _IMP_atom.LennardJones_get_is_optimized(self, *args)
4300 """get_check_level(LennardJones self) -> IMP::base::CheckLevel"""
4301 return _IMP_atom.LennardJones_get_check_level(self)
4303 def __eq__(self, *args):
4305 __eq__(LennardJones self, LennardJones o) -> bool
4306 __eq__(LennardJones self, Particle d) -> bool
4308 return _IMP_atom.LennardJones___eq__(self, *args)
4310 def __ne__(self, *args):
4312 __ne__(LennardJones self, LennardJones o) -> bool
4313 __ne__(LennardJones self, Particle d) -> bool
4315 return _IMP_atom.LennardJones___ne__(self, *args)
4317 def __le__(self, *args):
4319 __le__(LennardJones self, LennardJones o) -> bool
4320 __le__(LennardJones self, Particle d) -> bool
4322 return _IMP_atom.LennardJones___le__(self, *args)
4324 def __lt__(self, *args):
4326 __lt__(LennardJones self, LennardJones o) -> bool
4327 __lt__(LennardJones self, Particle d) -> bool
4329 return _IMP_atom.LennardJones___lt__(self, *args)
4331 def __ge__(self, *args):
4333 __ge__(LennardJones self, LennardJones o) -> bool
4334 __ge__(LennardJones self, Particle d) -> bool
4336 return _IMP_atom.LennardJones___ge__(self, *args)
4338 def __gt__(self, *args):
4340 __gt__(LennardJones self, LennardJones o) -> bool
4341 __gt__(LennardJones self, Particle d) -> bool
4343 return _IMP_atom.LennardJones___gt__(self, *args)
4346 """__str__(LennardJones self) -> std::string"""
4347 return _IMP_atom.LennardJones___str__(self)
4350 """__repr__(LennardJones self) -> std::string"""
4351 return _IMP_atom.LennardJones___repr__(self)
4353 __swig_destroy__ = _IMP_atom.delete_LennardJones
4354 __del__ =
lambda self :
None;
4355 LennardJones_swigregister = _IMP_atom.LennardJones_swigregister
4356 LennardJones_swigregister(LennardJones)
4358 def LennardJones_decorate_particle(*args):
4359 """LennardJones_decorate_particle(Particle p) -> LennardJones"""
4360 return _IMP_atom.LennardJones_decorate_particle(*args)
4362 def LennardJones_setup_particle(*args):
4364 setup_particle(Particle p, IMP::Float well_depth=0) -> LennardJones
4365 LennardJones_setup_particle(Particle p) -> LennardJones
4367 return _IMP_atom.LennardJones_setup_particle(*args)
4369 def LennardJones_particle_is_instance(*args):
4370 """LennardJones_particle_is_instance(Particle p) -> bool"""
4371 return _IMP_atom.LennardJones_particle_is_instance(*args)
4373 def LennardJones_get_well_depth_key():
4374 """LennardJones_get_well_depth_key() -> FloatKey"""
4375 return _IMP_atom.LennardJones_get_well_depth_key()
4378 """Proxy of C++ IMP::atom::LennardJonesPairScore class"""
4379 __swig_setmethods__ = {}
4380 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4381 __setattr__ =
lambda self, name, value: _swig_setattr(self, LennardJonesPairScore, name, value)
4382 __swig_getmethods__ = {}
4383 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4384 __getattr__ =
lambda self, name: _swig_getattr(self, LennardJonesPairScore, name)
4385 def __init__(self, *args):
4386 """__init__(IMP::atom::LennardJonesPairScore self, SmoothingFunction f) -> LennardJonesPairScore"""
4387 this = _IMP_atom.new_LennardJonesPairScore(*args)
4388 try: self.this.append(this)
4389 except: self.this = this
4390 def set_repulsive_weight(self, *args):
4391 """set_repulsive_weight(LennardJonesPairScore self, double repulsive_weight)"""
4392 return _IMP_atom.LennardJonesPairScore_set_repulsive_weight(self, *args)
4394 def get_repulsive_weight(self):
4395 """get_repulsive_weight(LennardJonesPairScore self) -> double"""
4396 return _IMP_atom.LennardJonesPairScore_get_repulsive_weight(self)
4398 def set_attractive_weight(self, *args):
4399 """set_attractive_weight(LennardJonesPairScore self, double attractive_weight)"""
4400 return _IMP_atom.LennardJonesPairScore_set_attractive_weight(self, *args)
4402 def get_attractive_weight(self):
4403 """get_attractive_weight(LennardJonesPairScore self) -> double"""
4404 return _IMP_atom.LennardJonesPairScore_get_attractive_weight(self)
4406 def do_create_current_decomposition(self, *args):
4407 """do_create_current_decomposition(LennardJonesPairScore self, Model m, IMP::kernel::ParticleIndexPair const & vt) -> IMP::kernel::Restraints"""
4408 return _IMP_atom.LennardJonesPairScore_do_create_current_decomposition(self, *args)
4410 def get_version_info(self):
4411 """get_version_info(LennardJonesPairScore self) -> VersionInfo"""
4412 return _IMP_atom.LennardJonesPairScore_get_version_info(self)
4414 def do_show(self, *args):
4415 """do_show(LennardJonesPairScore self, _ostream out)"""
4416 return _IMP_atom.LennardJonesPairScore_do_show(self, *args)
4418 __swig_destroy__ = _IMP_atom.delete_LennardJonesPairScore
4419 __del__ =
lambda self :
None;
4421 """__str__(LennardJonesPairScore self) -> std::string"""
4422 return _IMP_atom.LennardJonesPairScore___str__(self)
4425 """__repr__(LennardJonesPairScore self) -> std::string"""
4426 return _IMP_atom.LennardJonesPairScore___repr__(self)
4429 return _object_cast_to_LennardJonesPairScore(o)
4430 get_from = staticmethod(get_from)
4432 LennardJonesPairScore_swigregister = _IMP_atom.LennardJonesPairScore_swigregister
4433 LennardJonesPairScore_swigregister(LennardJonesPairScore)
4435 class MolecularDynamics(Simulator):
4436 """Proxy of C++ IMP::atom::MolecularDynamics class"""
4437 __swig_setmethods__ = {}
4438 for _s
in [Simulator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4439 __setattr__ =
lambda self, name, value: _swig_setattr(self, MolecularDynamics, name, value)
4440 __swig_getmethods__ = {}
4441 for _s
in [Simulator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4442 __getattr__ =
lambda self, name: _swig_getattr(self, MolecularDynamics, name)
4443 def __init__(self, *args):
4445 __init__(IMP::atom::MolecularDynamics self, Model m=nullptr) -> MolecularDynamics
4446 __init__(IMP::atom::MolecularDynamics self) -> MolecularDynamics
4448 this = _IMP_atom.new_MolecularDynamics(*args)
4449 try: self.this.append(this)
4450 except: self.this = this
4451 def get_kinetic_energy(self):
4452 """get_kinetic_energy(MolecularDynamics self) -> IMP::Float"""
4453 return _IMP_atom.MolecularDynamics_get_kinetic_energy(self)
4455 def get_kinetic_temperature(self, *args):
4456 """get_kinetic_temperature(MolecularDynamics self, IMP::Float ekinetic) -> IMP::Float"""
4457 return _IMP_atom.MolecularDynamics_get_kinetic_temperature(self, *args)
4459 def set_velocity_cap(self, *args):
4460 """set_velocity_cap(MolecularDynamics self, IMP::Float velocity_cap)"""
4461 return _IMP_atom.MolecularDynamics_set_velocity_cap(self, *args)
4463 def assign_velocities(self, *args):
4464 """assign_velocities(MolecularDynamics self, IMP::Float temperature)"""
4465 return _IMP_atom.MolecularDynamics_assign_velocities(self, *args)
4468 """__str__(MolecularDynamics self) -> std::string"""
4469 return _IMP_atom.MolecularDynamics___str__(self)
4472 """__repr__(MolecularDynamics self) -> std::string"""
4473 return _IMP_atom.MolecularDynamics___repr__(self)
4476 return _object_cast_to_MolecularDynamics(o)
4477 get_from = staticmethod(get_from)
4479 __swig_destroy__ = _IMP_atom.delete_MolecularDynamics
4480 __del__ =
lambda self :
None;
4481 MolecularDynamics_swigregister = _IMP_atom.MolecularDynamics_swigregister
4482 MolecularDynamics_swigregister(MolecularDynamics)
4485 """Proxy of C++ IMP::atom::VelocityScalingOptimizerState class"""
4486 __swig_setmethods__ = {}
4488 __setattr__ =
lambda self, name, value: _swig_setattr(self, VelocityScalingOptimizerState, name, value)
4489 __swig_getmethods__ = {}
4491 __getattr__ =
lambda self, name: _swig_getattr(self, VelocityScalingOptimizerState, name)
4492 def __init__(self, *args):
4493 """__init__(IMP::atom::VelocityScalingOptimizerState self, IMP::kernel::Particles const & pis, IMP::Float temperature, unsigned int skip_steps) -> VelocityScalingOptimizerState"""
4494 this = _IMP_atom.new_VelocityScalingOptimizerState(*args)
4495 try: self.this.append(this)
4496 except: self.this = this
4497 def set_skip_steps(self, *args):
4498 """set_skip_steps(VelocityScalingOptimizerState self, unsigned int skip_steps)"""
4499 return _IMP_atom.VelocityScalingOptimizerState_set_skip_steps(self, *args)
4501 def set_particles(self, *args):
4502 """set_particles(VelocityScalingOptimizerState self, IMP::kernel::Particles const & pis)"""
4503 return _IMP_atom.VelocityScalingOptimizerState_set_particles(self, *args)
4505 def set_temperature(self, *args):
4506 """set_temperature(VelocityScalingOptimizerState self, IMP::Float temperature)"""
4507 return _IMP_atom.VelocityScalingOptimizerState_set_temperature(self, *args)
4509 def rescale_velocities(self):
4510 """rescale_velocities(VelocityScalingOptimizerState self)"""
4511 return _IMP_atom.VelocityScalingOptimizerState_rescale_velocities(self)
4513 def get_version_info(self):
4514 """get_version_info(VelocityScalingOptimizerState self) -> VersionInfo"""
4515 return _IMP_atom.VelocityScalingOptimizerState_get_version_info(self)
4517 def do_show(self, *args):
4518 """do_show(VelocityScalingOptimizerState self, _ostream out)"""
4519 return _IMP_atom.VelocityScalingOptimizerState_do_show(self, *args)
4521 __swig_destroy__ = _IMP_atom.delete_VelocityScalingOptimizerState
4522 __del__ =
lambda self :
None;
4524 """__str__(VelocityScalingOptimizerState self) -> std::string"""
4525 return _IMP_atom.VelocityScalingOptimizerState___str__(self)
4528 """__repr__(VelocityScalingOptimizerState self) -> std::string"""
4529 return _IMP_atom.VelocityScalingOptimizerState___repr__(self)
4532 return _object_cast_to_VelocityScalingOptimizerState(o)
4533 get_from = staticmethod(get_from)
4535 VelocityScalingOptimizerState_swigregister = _IMP_atom.VelocityScalingOptimizerState_swigregister
4536 VelocityScalingOptimizerState_swigregister(VelocityScalingOptimizerState)
4538 class Fragment(Hierarchy):
4539 """Proxy of C++ IMP::atom::Fragment class"""
4540 __swig_setmethods__ = {}
4541 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4542 __setattr__ =
lambda self, name, value: _swig_setattr(self, Fragment, name, value)
4543 __swig_getmethods__ = {}
4544 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4545 __getattr__ =
lambda self, name: _swig_getattr(self, Fragment, name)
4546 def setup_particle(*args):
4548 setup_particle(Particle p, IMP::Ints const & ris=IMP::Ints()) -> Fragment
4549 setup_particle(Particle p) -> Fragment
4550 setup_particle(Particle p, Fragment o) -> Fragment
4552 return _IMP_atom.Fragment_setup_particle(*args)
4554 if _newclass:setup_particle = staticmethod(setup_particle)
4555 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
4556 __swig_destroy__ = _IMP_atom.delete_Fragment
4557 __del__ =
lambda self :
None;
4558 def particle_is_instance(*args):
4559 """particle_is_instance(Particle p) -> bool"""
4560 return _IMP_atom.Fragment_particle_is_instance(*args)
4562 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
4563 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
4564 def set_residue_indexes(self, *args):
4565 """set_residue_indexes(Fragment self, IMP::Ints o)"""
4566 return _IMP_atom.Fragment_set_residue_indexes(self, *args)
4568 def get_residue_indexes(self):
4569 """get_residue_indexes(Fragment self) -> IMP::Ints"""
4570 return _IMP_atom.Fragment_get_residue_indexes(self)
4572 def get_residue_index_ranges(self):
4573 """get_residue_index_ranges(Fragment self) -> IMP::IntPairs"""
4574 return _IMP_atom.Fragment_get_residue_index_ranges(self)
4576 def get_contains_residue(self, *args):
4577 """get_contains_residue(Fragment self, int rindex) -> bool"""
4578 return _IMP_atom.Fragment_get_contains_residue(self, *args)
4580 def __init__(self, *args):
4582 __init__(IMP::atom::Fragment self) -> Fragment
4583 __init__(IMP::atom::Fragment self, Model m, IMP::kernel::ParticleIndex id) -> Fragment
4584 __init__(IMP::atom::Fragment self, Particle p) -> Fragment
4586 this = _IMP_atom.new_Fragment(*args)
4587 try: self.this.append(this)
4588 except: self.this = this
4589 def decorate_particle(*args):
4590 """decorate_particle(Particle p) -> Fragment"""
4591 return _IMP_atom.Fragment_decorate_particle(*args)
4593 if _newclass:decorate_particle = staticmethod(decorate_particle)
4594 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
4595 def show(self, *args):
4597 show(Fragment self, _ostream out=std::cout)
4600 return _IMP_atom.Fragment_show(self, *args)
4602 def add_attribute(self, *args):
4604 add_attribute(Fragment self, FloatKey k, IMP::Float v, bool opt)
4605 add_attribute(Fragment self, FloatKey a0, IMP::Float a1)
4606 add_attribute(Fragment self, IntKey a0, IMP::Int a1)
4607 add_attribute(Fragment self, StringKey a0, IMP::String a1)
4608 add_attribute(Fragment self, ParticleIndexKey a0, Particle a1)
4609 add_attribute(Fragment self, ObjectKey a0, IMP::Object * a1)
4611 return _IMP_atom.Fragment_add_attribute(self, *args)
4613 def get_value(self, *args):
4615 get_value(Fragment self, FloatKey a0) -> IMP::Float
4616 get_value(Fragment self, IntKey a0) -> IMP::Int
4617 get_value(Fragment self, StringKey a0) -> IMP::String
4618 get_value(Fragment self, ParticleIndexKey a0) -> Particle
4619 get_value(Fragment self, ObjectKey a0) -> IMP::Object *
4621 return _IMP_atom.Fragment_get_value(self, *args)
4623 def set_value(self, *args):
4625 set_value(Fragment self, FloatKey a0, IMP::Float a1)
4626 set_value(Fragment self, IntKey a0, IMP::Int a1)
4627 set_value(Fragment self, StringKey a0, IMP::String a1)
4628 set_value(Fragment self, ParticleIndexKey a0, Particle a1)
4629 set_value(Fragment self, ObjectKey a0, IMP::Object * a1)
4631 return _IMP_atom.Fragment_set_value(self, *args)
4633 def remove_attribute(self, *args):
4635 remove_attribute(Fragment self, FloatKey a0)
4636 remove_attribute(Fragment self, IntKey a0)
4637 remove_attribute(Fragment self, StringKey a0)
4638 remove_attribute(Fragment self, ParticleIndexKey a0)
4639 remove_attribute(Fragment self, ObjectKey a0)
4641 return _IMP_atom.Fragment_remove_attribute(self, *args)
4643 def has_attribute(self, *args):
4645 has_attribute(Fragment self, FloatKey a0) -> bool
4646 has_attribute(Fragment self, IntKey a0) -> bool
4647 has_attribute(Fragment self, StringKey a0) -> bool
4648 has_attribute(Fragment self, ParticleIndexKey a0) -> bool
4649 has_attribute(Fragment self, ObjectKey a0) -> bool
4651 return _IMP_atom.Fragment_has_attribute(self, *args)
4653 def get_derivative(self, *args):
4654 """get_derivative(Fragment self, FloatKey a0) -> double"""
4655 return _IMP_atom.Fragment_get_derivative(self, *args)
4658 """get_name(Fragment self) -> std::string"""
4659 return _IMP_atom.Fragment_get_name(self)
4661 def clear_caches(self):
4662 """clear_caches(Fragment self)"""
4663 return _IMP_atom.Fragment_clear_caches(self)
4665 def set_name(self, *args):
4666 """set_name(Fragment self, std::string a0)"""
4667 return _IMP_atom.Fragment_set_name(self, *args)
4670 """set_check_level(Fragment self, IMP::base::CheckLevel a0)"""
4671 return _IMP_atom.Fragment_set_check_level(self, *args)
4673 def add_to_derivative(self, *args):
4674 """add_to_derivative(Fragment self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4675 return _IMP_atom.Fragment_add_to_derivative(self, *args)
4677 def set_is_optimized(self, *args):
4678 """set_is_optimized(Fragment self, FloatKey a0, bool a1)"""
4679 return _IMP_atom.Fragment_set_is_optimized(self, *args)
4681 def get_is_optimized(self, *args):
4682 """get_is_optimized(Fragment self, FloatKey a0) -> bool"""
4683 return _IMP_atom.Fragment_get_is_optimized(self, *args)
4686 """get_check_level(Fragment self) -> IMP::base::CheckLevel"""
4687 return _IMP_atom.Fragment_get_check_level(self)
4689 def __eq__(self, *args):
4691 __eq__(Fragment self, Fragment o) -> bool
4692 __eq__(Fragment self, Particle d) -> bool
4694 return _IMP_atom.Fragment___eq__(self, *args)
4696 def __ne__(self, *args):
4698 __ne__(Fragment self, Fragment o) -> bool
4699 __ne__(Fragment self, Particle d) -> bool
4701 return _IMP_atom.Fragment___ne__(self, *args)
4703 def __le__(self, *args):
4705 __le__(Fragment self, Fragment o) -> bool
4706 __le__(Fragment self, Particle d) -> bool
4708 return _IMP_atom.Fragment___le__(self, *args)
4710 def __lt__(self, *args):
4712 __lt__(Fragment self, Fragment o) -> bool
4713 __lt__(Fragment self, Particle d) -> bool
4715 return _IMP_atom.Fragment___lt__(self, *args)
4717 def __ge__(self, *args):
4719 __ge__(Fragment self, Fragment o) -> bool
4720 __ge__(Fragment self, Particle d) -> bool
4722 return _IMP_atom.Fragment___ge__(self, *args)
4724 def __gt__(self, *args):
4726 __gt__(Fragment self, Fragment o) -> bool
4727 __gt__(Fragment self, Particle d) -> bool
4729 return _IMP_atom.Fragment___gt__(self, *args)
4732 """__str__(Fragment self) -> std::string"""
4733 return _IMP_atom.Fragment___str__(self)
4736 """__repr__(Fragment self) -> std::string"""
4737 return _IMP_atom.Fragment___repr__(self)
4739 Fragment_swigregister = _IMP_atom.Fragment_swigregister
4740 Fragment_swigregister(Fragment)
4742 def Fragment_setup_particle(*args):
4744 setup_particle(Particle p, IMP::Ints const & ris=IMP::Ints()) -> Fragment
4745 setup_particle(Particle p) -> Fragment
4746 Fragment_setup_particle(Particle p, Fragment o) -> Fragment
4748 return _IMP_atom.Fragment_setup_particle(*args)
4750 def Fragment_particle_is_instance(*args):
4751 """Fragment_particle_is_instance(Particle p) -> bool"""
4752 return _IMP_atom.Fragment_particle_is_instance(*args)
4754 def Fragment_decorate_particle(*args):
4755 """Fragment_decorate_particle(Particle p) -> Fragment"""
4756 return _IMP_atom.Fragment_decorate_particle(*args)
4759 """Proxy of C++ IMP::atom::StereochemistryPairFilter class"""
4760 __swig_setmethods__ = {}
4762 __setattr__ =
lambda self, name, value: _swig_setattr(self, StereochemistryPairFilter, name, value)
4763 __swig_getmethods__ = {}
4765 __getattr__ =
lambda self, name: _swig_getattr(self, StereochemistryPairFilter, name)
4767 """__init__(IMP::atom::StereochemistryPairFilter self) -> StereochemistryPairFilter"""
4768 this = _IMP_atom.new_StereochemistryPairFilter()
4769 try: self.this.append(this)
4770 except: self.this = this
4771 def set_bonds(self, *args):
4772 """set_bonds(StereochemistryPairFilter self, IMP::kernel::Particles const & bonds)"""
4773 return _IMP_atom.StereochemistryPairFilter_set_bonds(self, *args)
4775 def set_angles(self, *args):
4776 """set_angles(StereochemistryPairFilter self, IMP::kernel::Particles const & angles)"""
4777 return _IMP_atom.StereochemistryPairFilter_set_angles(self, *args)
4779 def set_dihedrals(self, *args):
4780 """set_dihedrals(StereochemistryPairFilter self, IMP::kernel::Particles const & dihedrals)"""
4781 return _IMP_atom.StereochemistryPairFilter_set_dihedrals(self, *args)
4783 def get_value(self, *args):
4785 get_value(StereochemistryPairFilter self, IMP::kernel::ParticlePair const & a) -> int
4786 get_value(StereochemistryPairFilter self, IMP::kernel::ParticlePairsTemp const & o) -> IMP::Ints
4788 return _IMP_atom.StereochemistryPairFilter_get_value(self, *args)
4790 def get_value_index(self, *args):
4792 get_value_index(StereochemistryPairFilter self, Model m, IMP::kernel::ParticleIndexPair const & vt) -> int
4793 get_value_index(StereochemistryPairFilter self, Model m, IMP::kernel::ParticleIndexPairs const & o) -> IMP::Ints
4795 return _IMP_atom.StereochemistryPairFilter_get_value_index(self, *args)
4798 """get_input_particles(StereochemistryPairFilter self, Particle arg2) -> IMP::kernel::ParticlesTemp"""
4799 return _IMP_atom.StereochemistryPairFilter_get_input_particles(self, *args)
4802 """get_input_containers(StereochemistryPairFilter self, Particle arg2) -> IMP::kernel::ContainersTemp"""
4803 return _IMP_atom.StereochemistryPairFilter_get_input_containers(self, *args)
4805 def get_version_info(self):
4806 """get_version_info(StereochemistryPairFilter self) -> VersionInfo"""
4807 return _IMP_atom.StereochemistryPairFilter_get_version_info(self)
4809 def do_show(self, *args):
4810 """do_show(StereochemistryPairFilter self, _ostream out)"""
4811 return _IMP_atom.StereochemistryPairFilter_do_show(self, *args)
4813 __swig_destroy__ = _IMP_atom.delete_StereochemistryPairFilter
4814 __del__ =
lambda self :
None;
4816 """__str__(StereochemistryPairFilter self) -> std::string"""
4817 return _IMP_atom.StereochemistryPairFilter___str__(self)
4820 """__repr__(StereochemistryPairFilter self) -> std::string"""
4821 return _IMP_atom.StereochemistryPairFilter___repr__(self)
4824 return _object_cast_to_StereochemistryPairFilter(o)
4825 get_from = staticmethod(get_from)
4827 StereochemistryPairFilter_swigregister = _IMP_atom.StereochemistryPairFilter_swigregister
4828 StereochemistryPairFilter_swigregister(StereochemistryPairFilter)
4831 """Proxy of C++ IMP::atom::Mass class"""
4832 __swig_setmethods__ = {}
4833 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
4834 __setattr__ =
lambda self, name, value: _swig_setattr(self, Mass, name, value)
4835 __swig_getmethods__ = {}
4836 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
4837 __getattr__ =
lambda self, name: _swig_getattr(self, Mass, name)
4838 def setup_particle(*args):
4839 """setup_particle(Particle p, double mass) -> Mass"""
4840 return _IMP_atom.Mass_setup_particle(*args)
4842 if _newclass:setup_particle = staticmethod(setup_particle)
4843 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
4844 def particle_is_instance(*args):
4845 """particle_is_instance(Particle p) -> bool"""
4846 return _IMP_atom.Mass_particle_is_instance(*args)
4848 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
4849 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
4851 """get_mass(Mass self) -> IMP::Float"""
4852 return _IMP_atom.Mass_get_mass(self)
4854 def set_mass(self, *args):
4855 """set_mass(Mass self, IMP::Float d)"""
4856 return _IMP_atom.Mass_set_mass(self, *args)
4858 def __init__(self, *args):
4860 __init__(IMP::atom::Mass self) -> Mass
4861 __init__(IMP::atom::Mass self, Model m, IMP::kernel::ParticleIndex id) -> Mass
4862 __init__(IMP::atom::Mass self, Particle p) -> Mass
4864 this = _IMP_atom.new_Mass(*args)
4865 try: self.this.append(this)
4866 except: self.this = this
4867 def decorate_particle(*args):
4868 """decorate_particle(Particle p) -> Mass"""
4869 return _IMP_atom.Mass_decorate_particle(*args)
4871 if _newclass:decorate_particle = staticmethod(decorate_particle)
4872 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
4873 def show(self, *args):
4875 show(Mass self, _ostream out=std::cout)
4878 return _IMP_atom.Mass_show(self, *args)
4881 """get_mass_key() -> FloatKey"""
4882 return _IMP_atom.Mass_get_mass_key()
4884 if _newclass:get_mass_key = staticmethod(get_mass_key)
4885 __swig_getmethods__[
"get_mass_key"] =
lambda x: get_mass_key
4886 def add_attribute(self, *args):
4888 add_attribute(Mass self, FloatKey k, IMP::Float v, bool opt)
4889 add_attribute(Mass self, FloatKey a0, IMP::Float a1)
4890 add_attribute(Mass self, IntKey a0, IMP::Int a1)
4891 add_attribute(Mass self, StringKey a0, IMP::String a1)
4892 add_attribute(Mass self, ParticleIndexKey a0, Particle a1)
4893 add_attribute(Mass self, ObjectKey a0, IMP::Object * a1)
4895 return _IMP_atom.Mass_add_attribute(self, *args)
4897 def get_value(self, *args):
4899 get_value(Mass self, FloatKey a0) -> IMP::Float
4900 get_value(Mass self, IntKey a0) -> IMP::Int
4901 get_value(Mass self, StringKey a0) -> IMP::String
4902 get_value(Mass self, ParticleIndexKey a0) -> Particle
4903 get_value(Mass self, ObjectKey a0) -> IMP::Object *
4905 return _IMP_atom.Mass_get_value(self, *args)
4907 def set_value(self, *args):
4909 set_value(Mass self, FloatKey a0, IMP::Float a1)
4910 set_value(Mass self, IntKey a0, IMP::Int a1)
4911 set_value(Mass self, StringKey a0, IMP::String a1)
4912 set_value(Mass self, ParticleIndexKey a0, Particle a1)
4913 set_value(Mass self, ObjectKey a0, IMP::Object * a1)
4915 return _IMP_atom.Mass_set_value(self, *args)
4917 def remove_attribute(self, *args):
4919 remove_attribute(Mass self, FloatKey a0)
4920 remove_attribute(Mass self, IntKey a0)
4921 remove_attribute(Mass self, StringKey a0)
4922 remove_attribute(Mass self, ParticleIndexKey a0)
4923 remove_attribute(Mass self, ObjectKey a0)
4925 return _IMP_atom.Mass_remove_attribute(self, *args)
4927 def has_attribute(self, *args):
4929 has_attribute(Mass self, FloatKey a0) -> bool
4930 has_attribute(Mass self, IntKey a0) -> bool
4931 has_attribute(Mass self, StringKey a0) -> bool
4932 has_attribute(Mass self, ParticleIndexKey a0) -> bool
4933 has_attribute(Mass self, ObjectKey a0) -> bool
4935 return _IMP_atom.Mass_has_attribute(self, *args)
4937 def get_derivative(self, *args):
4938 """get_derivative(Mass self, FloatKey a0) -> double"""
4939 return _IMP_atom.Mass_get_derivative(self, *args)
4942 """get_name(Mass self) -> std::string"""
4943 return _IMP_atom.Mass_get_name(self)
4945 def clear_caches(self):
4946 """clear_caches(Mass self)"""
4947 return _IMP_atom.Mass_clear_caches(self)
4949 def set_name(self, *args):
4950 """set_name(Mass self, std::string a0)"""
4951 return _IMP_atom.Mass_set_name(self, *args)
4954 """set_check_level(Mass self, IMP::base::CheckLevel a0)"""
4955 return _IMP_atom.Mass_set_check_level(self, *args)
4957 def add_to_derivative(self, *args):
4958 """add_to_derivative(Mass self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4959 return _IMP_atom.Mass_add_to_derivative(self, *args)
4961 def set_is_optimized(self, *args):
4962 """set_is_optimized(Mass self, FloatKey a0, bool a1)"""
4963 return _IMP_atom.Mass_set_is_optimized(self, *args)
4965 def get_is_optimized(self, *args):
4966 """get_is_optimized(Mass self, FloatKey a0) -> bool"""
4967 return _IMP_atom.Mass_get_is_optimized(self, *args)
4970 """get_check_level(Mass self) -> IMP::base::CheckLevel"""
4971 return _IMP_atom.Mass_get_check_level(self)
4973 def __eq__(self, *args):
4975 __eq__(Mass self, Mass o) -> bool
4976 __eq__(Mass self, Particle d) -> bool
4978 return _IMP_atom.Mass___eq__(self, *args)
4980 def __ne__(self, *args):
4982 __ne__(Mass self, Mass o) -> bool
4983 __ne__(Mass self, Particle d) -> bool
4985 return _IMP_atom.Mass___ne__(self, *args)
4987 def __le__(self, *args):
4989 __le__(Mass self, Mass o) -> bool
4990 __le__(Mass self, Particle d) -> bool
4992 return _IMP_atom.Mass___le__(self, *args)
4994 def __lt__(self, *args):
4996 __lt__(Mass self, Mass o) -> bool
4997 __lt__(Mass self, Particle d) -> bool
4999 return _IMP_atom.Mass___lt__(self, *args)
5001 def __ge__(self, *args):
5003 __ge__(Mass self, Mass o) -> bool
5004 __ge__(Mass self, Particle d) -> bool
5006 return _IMP_atom.Mass___ge__(self, *args)
5008 def __gt__(self, *args):
5010 __gt__(Mass self, Mass o) -> bool
5011 __gt__(Mass self, Particle d) -> bool
5013 return _IMP_atom.Mass___gt__(self, *args)
5016 """__str__(Mass self) -> std::string"""
5017 return _IMP_atom.Mass___str__(self)
5020 """__repr__(Mass self) -> std::string"""
5021 return _IMP_atom.Mass___repr__(self)
5023 __swig_destroy__ = _IMP_atom.delete_Mass
5024 __del__ =
lambda self :
None;
5025 Mass_swigregister = _IMP_atom.Mass_swigregister
5026 Mass_swigregister(Mass)
5028 def Mass_setup_particle(*args):
5029 """Mass_setup_particle(Particle p, double mass) -> Mass"""
5030 return _IMP_atom.Mass_setup_particle(*args)
5032 def Mass_particle_is_instance(*args):
5033 """Mass_particle_is_instance(Particle p) -> bool"""
5034 return _IMP_atom.Mass_particle_is_instance(*args)
5036 def Mass_decorate_particle(*args):
5037 """Mass_decorate_particle(Particle p) -> Mass"""
5038 return _IMP_atom.Mass_decorate_particle(*args)
5040 def Mass_get_mass_key():
5041 """Mass_get_mass_key() -> FloatKey"""
5042 return _IMP_atom.Mass_get_mass_key()
5045 """Proxy of C++ IMP::atom::BondedPairFilter class"""
5046 __swig_setmethods__ = {}
5048 __setattr__ =
lambda self, name, value: _swig_setattr(self, BondedPairFilter, name, value)
5049 __swig_getmethods__ = {}
5051 __getattr__ =
lambda self, name: _swig_getattr(self, BondedPairFilter, name)
5053 """__init__(IMP::atom::BondedPairFilter self) -> BondedPairFilter"""
5054 this = _IMP_atom.new_BondedPairFilter()
5055 try: self.this.append(this)
5056 except: self.this = this
5057 def get_value(self, *args):
5059 get_value(BondedPairFilter self, IMP::kernel::ParticlePair const & a) -> int
5060 get_value(BondedPairFilter self, IMP::kernel::ParticlePairsTemp const & o) -> IMP::Ints
5062 return _IMP_atom.BondedPairFilter_get_value(self, *args)
5064 def get_value_index(self, *args):
5066 get_value_index(BondedPairFilter self, Model m, IMP::kernel::ParticleIndexPair const & vt) -> int
5067 get_value_index(BondedPairFilter self, Model m, IMP::kernel::ParticleIndexPairs const & o) -> IMP::Ints
5069 return _IMP_atom.BondedPairFilter_get_value_index(self, *args)
5072 """get_input_particles(BondedPairFilter self, Particle arg2) -> IMP::kernel::ParticlesTemp"""
5073 return _IMP_atom.BondedPairFilter_get_input_particles(self, *args)
5076 """get_input_containers(BondedPairFilter self, Particle arg2) -> IMP::kernel::ContainersTemp"""
5077 return _IMP_atom.BondedPairFilter_get_input_containers(self, *args)
5079 def get_version_info(self):
5080 """get_version_info(BondedPairFilter self) -> VersionInfo"""
5081 return _IMP_atom.BondedPairFilter_get_version_info(self)
5083 def do_show(self, *args):
5084 """do_show(BondedPairFilter self, _ostream out)"""
5085 return _IMP_atom.BondedPairFilter_do_show(self, *args)
5087 __swig_destroy__ = _IMP_atom.delete_BondedPairFilter
5088 __del__ =
lambda self :
None;
5090 """__str__(BondedPairFilter self) -> std::string"""
5091 return _IMP_atom.BondedPairFilter___str__(self)
5094 """__repr__(BondedPairFilter self) -> std::string"""
5095 return _IMP_atom.BondedPairFilter___repr__(self)
5098 return _object_cast_to_BondedPairFilter(o)
5099 get_from = staticmethod(get_from)
5101 BondedPairFilter_swigregister = _IMP_atom.BondedPairFilter_swigregister
5102 BondedPairFilter_swigregister(BondedPairFilter)
5105 """Proxy of C++ IMP::atom::Mol2Selector class"""
5106 __swig_setmethods__ = {}
5107 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5108 __setattr__ =
lambda self, name, value: _swig_setattr(self, Mol2Selector, name, value)
5109 __swig_getmethods__ = {}
5110 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5111 __getattr__ =
lambda self, name: _swig_getattr(self, Mol2Selector, name)
5112 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined - class is abstract")
5113 def get_is_selected(self, *args):
5114 """get_is_selected(Mol2Selector self, std::string const & atom_line) -> bool"""
5115 return _IMP_atom.Mol2Selector_get_is_selected(self, *args)
5117 __swig_destroy__ = _IMP_atom.delete_Mol2Selector
5118 __del__ =
lambda self :
None;
5120 """__str__(Mol2Selector self) -> std::string"""
5121 return _IMP_atom.Mol2Selector___str__(self)
5124 """__repr__(Mol2Selector self) -> std::string"""
5125 return _IMP_atom.Mol2Selector___repr__(self)
5128 return _object_cast_to_Mol2Selector(o)
5129 get_from = staticmethod(get_from)
5131 Mol2Selector_swigregister = _IMP_atom.Mol2Selector_swigregister
5132 Mol2Selector_swigregister(Mol2Selector)
5134 class AllMol2Selector(Mol2Selector):
5135 """Proxy of C++ IMP::atom::AllMol2Selector class"""
5136 __swig_setmethods__ = {}
5137 for _s
in [Mol2Selector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5138 __setattr__ =
lambda self, name, value: _swig_setattr(self, AllMol2Selector, name, value)
5139 __swig_getmethods__ = {}
5140 for _s
in [Mol2Selector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5141 __getattr__ =
lambda self, name: _swig_getattr(self, AllMol2Selector, name)
5142 def get_version_info(self):
5143 """get_version_info(AllMol2Selector self) -> VersionInfo"""
5144 return _IMP_atom.AllMol2Selector_get_version_info(self)
5146 __swig_destroy__ = _IMP_atom.delete_AllMol2Selector
5147 __del__ =
lambda self :
None;
5149 """__str__(AllMol2Selector self) -> std::string"""
5150 return _IMP_atom.AllMol2Selector___str__(self)
5153 """__repr__(AllMol2Selector self) -> std::string"""
5154 return _IMP_atom.AllMol2Selector___repr__(self)
5157 return _object_cast_to_AllMol2Selector(o)
5158 get_from = staticmethod(get_from)
5161 """__init__(IMP::atom::AllMol2Selector self) -> AllMol2Selector"""
5162 this = _IMP_atom.new_AllMol2Selector()
5163 try: self.this.append(this)
5164 except: self.this = this
5165 AllMol2Selector_swigregister = _IMP_atom.AllMol2Selector_swigregister
5166 AllMol2Selector_swigregister(AllMol2Selector)
5168 class NonHydrogenMol2Selector(Mol2Selector):
5169 """Proxy of C++ IMP::atom::NonHydrogenMol2Selector class"""
5170 __swig_setmethods__ = {}
5171 for _s
in [Mol2Selector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5172 __setattr__ =
lambda self, name, value: _swig_setattr(self, NonHydrogenMol2Selector, name, value)
5173 __swig_getmethods__ = {}
5174 for _s
in [Mol2Selector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5175 __getattr__ =
lambda self, name: _swig_getattr(self, NonHydrogenMol2Selector, name)
5176 def get_version_info(self):
5177 """get_version_info(NonHydrogenMol2Selector self) -> VersionInfo"""
5178 return _IMP_atom.NonHydrogenMol2Selector_get_version_info(self)
5180 __swig_destroy__ = _IMP_atom.delete_NonHydrogenMol2Selector
5181 __del__ =
lambda self :
None;
5183 """__str__(NonHydrogenMol2Selector self) -> std::string"""
5184 return _IMP_atom.NonHydrogenMol2Selector___str__(self)
5187 """__repr__(NonHydrogenMol2Selector self) -> std::string"""
5188 return _IMP_atom.NonHydrogenMol2Selector___repr__(self)
5191 return _object_cast_to_NonHydrogenMol2Selector(o)
5192 get_from = staticmethod(get_from)
5195 """__init__(IMP::atom::NonHydrogenMol2Selector self) -> NonHydrogenMol2Selector"""
5196 this = _IMP_atom.new_NonHydrogenMol2Selector()
5197 try: self.this.append(this)
5198 except: self.this = this
5199 NonHydrogenMol2Selector_swigregister = _IMP_atom.NonHydrogenMol2Selector_swigregister
5200 NonHydrogenMol2Selector_swigregister(NonHydrogenMol2Selector)
5203 def read_mol2(*args):
5205 read_mol2(TextInput mol2_file, Model model, Mol2Selector mol2sel=nullptr) -> Hierarchy
5206 read_mol2(TextInput mol2_file, Model model) -> Hierarchy
5208 return _IMP_atom.read_mol2(*args)
5210 def write_mol2(*args):
5211 """write_mol2(Hierarchy rhd, TextOutput file_name)"""
5212 return _IMP_atom.write_mol2(*args)
5214 """Proxy of C++ IMP::atom::SecondaryStructureResidue class"""
5215 __swig_setmethods__ = {}
5216 for _s
in [
IMP.kernel.Decorator]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5217 __setattr__ =
lambda self, name, value: _swig_setattr(self, SecondaryStructureResidue, name, value)
5218 __swig_getmethods__ = {}
5219 for _s
in [
IMP.kernel.Decorator]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5220 __getattr__ =
lambda self, name: _swig_getattr(self, SecondaryStructureResidue, name)
5221 def __init__(self, *args):
5223 __init__(IMP::atom::SecondaryStructureResidue self) -> SecondaryStructureResidue
5224 __init__(IMP::atom::SecondaryStructureResidue self, Model m, IMP::kernel::ParticleIndex id) -> SecondaryStructureResidue
5225 __init__(IMP::atom::SecondaryStructureResidue self, Particle p) -> SecondaryStructureResidue
5227 this = _IMP_atom.new_SecondaryStructureResidue(*args)
5228 try: self.this.append(this)
5229 except: self.this = this
5230 def decorate_particle(*args):
5231 """decorate_particle(Particle p) -> SecondaryStructureResidue"""
5232 return _IMP_atom.SecondaryStructureResidue_decorate_particle(*args)
5234 if _newclass:decorate_particle = staticmethod(decorate_particle)
5235 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
5236 def show(self, *args):
5238 show(SecondaryStructureResidue self, _ostream out=std::cout)
5239 show(SecondaryStructureResidue self)
5241 return _IMP_atom.SecondaryStructureResidue_show(self, *args)
5243 def setup_particle(*args):
5245 setup_particle(Particle res_p, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
5246 setup_particle(Particle res_p) -> SecondaryStructureResidue
5248 return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
5250 if _newclass:setup_particle = staticmethod(setup_particle)
5251 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
5252 def particle_is_instance(*args):
5253 """particle_is_instance(Particle p) -> bool"""
5254 return _IMP_atom.SecondaryStructureResidue_particle_is_instance(*args)
5256 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
5257 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
5258 def get_particle(self):
5259 """get_particle(SecondaryStructureResidue self) -> Particle"""
5260 return _IMP_atom.SecondaryStructureResidue_get_particle(self)
5262 def get_all_probabilities(self):
5263 """get_all_probabilities(SecondaryStructureResidue self) -> IMP::Floats"""
5264 return _IMP_atom.SecondaryStructureResidue_get_all_probabilities(self)
5266 def get_prob_helix(self):
5267 """get_prob_helix(SecondaryStructureResidue self) -> IMP::Float"""
5268 return _IMP_atom.SecondaryStructureResidue_get_prob_helix(self)
5270 def set_prob_helix(self, *args):
5271 """set_prob_helix(SecondaryStructureResidue self, IMP::Float t)"""
5272 return _IMP_atom.SecondaryStructureResidue_set_prob_helix(self, *args)
5274 def get_prob_strand(self):
5275 """get_prob_strand(SecondaryStructureResidue self) -> IMP::Float"""
5276 return _IMP_atom.SecondaryStructureResidue_get_prob_strand(self)
5278 def set_prob_strand(self, *args):
5279 """set_prob_strand(SecondaryStructureResidue self, IMP::Float t)"""
5280 return _IMP_atom.SecondaryStructureResidue_set_prob_strand(self, *args)
5282 def get_prob_coil(self):
5283 """get_prob_coil(SecondaryStructureResidue self) -> IMP::Float"""
5284 return _IMP_atom.SecondaryStructureResidue_get_prob_coil(self)
5286 def set_prob_coil(self, *args):
5287 """set_prob_coil(SecondaryStructureResidue self, IMP::Float t)"""
5288 return _IMP_atom.SecondaryStructureResidue_set_prob_coil(self, *args)
5290 def get_prob_helix_key():
5291 """get_prob_helix_key() -> FloatKey"""
5292 return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
5294 if _newclass:get_prob_helix_key = staticmethod(get_prob_helix_key)
5295 __swig_getmethods__[
"get_prob_helix_key"] =
lambda x: get_prob_helix_key
5296 def get_prob_strand_key():
5297 """get_prob_strand_key() -> FloatKey"""
5298 return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
5300 if _newclass:get_prob_strand_key = staticmethod(get_prob_strand_key)
5301 __swig_getmethods__[
"get_prob_strand_key"] =
lambda x: get_prob_strand_key
5302 def get_prob_coil_key():
5303 """get_prob_coil_key() -> FloatKey"""
5304 return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
5306 if _newclass:get_prob_coil_key = staticmethod(get_prob_coil_key)
5307 __swig_getmethods__[
"get_prob_coil_key"] =
lambda x: get_prob_coil_key
5308 def add_attribute(self, *args):
5310 add_attribute(SecondaryStructureResidue self, FloatKey k, IMP::Float v, bool opt)
5311 add_attribute(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
5312 add_attribute(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
5313 add_attribute(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
5314 add_attribute(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
5315 add_attribute(SecondaryStructureResidue self, ObjectKey a0, IMP::Object * a1)
5317 return _IMP_atom.SecondaryStructureResidue_add_attribute(self, *args)
5319 def get_value(self, *args):
5321 get_value(SecondaryStructureResidue self, FloatKey a0) -> IMP::Float
5322 get_value(SecondaryStructureResidue self, IntKey a0) -> IMP::Int
5323 get_value(SecondaryStructureResidue self, StringKey a0) -> IMP::String
5324 get_value(SecondaryStructureResidue self, ParticleIndexKey a0) -> Particle
5325 get_value(SecondaryStructureResidue self, ObjectKey a0) -> IMP::Object *
5327 return _IMP_atom.SecondaryStructureResidue_get_value(self, *args)
5329 def set_value(self, *args):
5331 set_value(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
5332 set_value(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
5333 set_value(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
5334 set_value(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
5335 set_value(SecondaryStructureResidue self, ObjectKey a0, IMP::Object * a1)
5337 return _IMP_atom.SecondaryStructureResidue_set_value(self, *args)
5339 def remove_attribute(self, *args):
5341 remove_attribute(SecondaryStructureResidue self, FloatKey a0)
5342 remove_attribute(SecondaryStructureResidue self, IntKey a0)
5343 remove_attribute(SecondaryStructureResidue self, StringKey a0)
5344 remove_attribute(SecondaryStructureResidue self, ParticleIndexKey a0)
5345 remove_attribute(SecondaryStructureResidue self, ObjectKey a0)
5347 return _IMP_atom.SecondaryStructureResidue_remove_attribute(self, *args)
5349 def has_attribute(self, *args):
5351 has_attribute(SecondaryStructureResidue self, FloatKey a0) -> bool
5352 has_attribute(SecondaryStructureResidue self, IntKey a0) -> bool
5353 has_attribute(SecondaryStructureResidue self, StringKey a0) -> bool
5354 has_attribute(SecondaryStructureResidue self, ParticleIndexKey a0) -> bool
5355 has_attribute(SecondaryStructureResidue self, ObjectKey a0) -> bool
5357 return _IMP_atom.SecondaryStructureResidue_has_attribute(self, *args)
5359 def get_derivative(self, *args):
5360 """get_derivative(SecondaryStructureResidue self, FloatKey a0) -> double"""
5361 return _IMP_atom.SecondaryStructureResidue_get_derivative(self, *args)
5364 """get_name(SecondaryStructureResidue self) -> std::string"""
5365 return _IMP_atom.SecondaryStructureResidue_get_name(self)
5367 def clear_caches(self):
5368 """clear_caches(SecondaryStructureResidue self)"""
5369 return _IMP_atom.SecondaryStructureResidue_clear_caches(self)
5371 def set_name(self, *args):
5372 """set_name(SecondaryStructureResidue self, std::string a0)"""
5373 return _IMP_atom.SecondaryStructureResidue_set_name(self, *args)
5376 """set_check_level(SecondaryStructureResidue self, IMP::base::CheckLevel a0)"""
5377 return _IMP_atom.SecondaryStructureResidue_set_check_level(self, *args)
5379 def add_to_derivative(self, *args):
5380 """add_to_derivative(SecondaryStructureResidue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5381 return _IMP_atom.SecondaryStructureResidue_add_to_derivative(self, *args)
5383 def set_is_optimized(self, *args):
5384 """set_is_optimized(SecondaryStructureResidue self, FloatKey a0, bool a1)"""
5385 return _IMP_atom.SecondaryStructureResidue_set_is_optimized(self, *args)
5387 def get_is_optimized(self, *args):
5388 """get_is_optimized(SecondaryStructureResidue self, FloatKey a0) -> bool"""
5389 return _IMP_atom.SecondaryStructureResidue_get_is_optimized(self, *args)
5392 """get_check_level(SecondaryStructureResidue self) -> IMP::base::CheckLevel"""
5393 return _IMP_atom.SecondaryStructureResidue_get_check_level(self)
5395 def __eq__(self, *args):
5397 __eq__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5398 __eq__(SecondaryStructureResidue self, Particle d) -> bool
5400 return _IMP_atom.SecondaryStructureResidue___eq__(self, *args)
5402 def __ne__(self, *args):
5404 __ne__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5405 __ne__(SecondaryStructureResidue self, Particle d) -> bool
5407 return _IMP_atom.SecondaryStructureResidue___ne__(self, *args)
5409 def __le__(self, *args):
5411 __le__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5412 __le__(SecondaryStructureResidue self, Particle d) -> bool
5414 return _IMP_atom.SecondaryStructureResidue___le__(self, *args)
5416 def __lt__(self, *args):
5418 __lt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5419 __lt__(SecondaryStructureResidue self, Particle d) -> bool
5421 return _IMP_atom.SecondaryStructureResidue___lt__(self, *args)
5423 def __ge__(self, *args):
5425 __ge__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5426 __ge__(SecondaryStructureResidue self, Particle d) -> bool
5428 return _IMP_atom.SecondaryStructureResidue___ge__(self, *args)
5430 def __gt__(self, *args):
5432 __gt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
5433 __gt__(SecondaryStructureResidue self, Particle d) -> bool
5435 return _IMP_atom.SecondaryStructureResidue___gt__(self, *args)
5438 """__str__(SecondaryStructureResidue self) -> std::string"""
5439 return _IMP_atom.SecondaryStructureResidue___str__(self)
5442 """__repr__(SecondaryStructureResidue self) -> std::string"""
5443 return _IMP_atom.SecondaryStructureResidue___repr__(self)
5445 __swig_destroy__ = _IMP_atom.delete_SecondaryStructureResidue
5446 __del__ =
lambda self :
None;
5447 SecondaryStructureResidue_swigregister = _IMP_atom.SecondaryStructureResidue_swigregister
5448 SecondaryStructureResidue_swigregister(SecondaryStructureResidue)
5450 def SecondaryStructureResidue_decorate_particle(*args):
5451 """SecondaryStructureResidue_decorate_particle(Particle p) -> SecondaryStructureResidue"""
5452 return _IMP_atom.SecondaryStructureResidue_decorate_particle(*args)
5454 def SecondaryStructureResidue_setup_particle(*args):
5456 setup_particle(Particle res_p, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
5457 SecondaryStructureResidue_setup_particle(Particle res_p) -> SecondaryStructureResidue
5459 return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
5461 def SecondaryStructureResidue_particle_is_instance(*args):
5462 """SecondaryStructureResidue_particle_is_instance(Particle p) -> bool"""
5463 return _IMP_atom.SecondaryStructureResidue_particle_is_instance(*args)
5465 def SecondaryStructureResidue_get_prob_helix_key():
5466 """SecondaryStructureResidue_get_prob_helix_key() -> FloatKey"""
5467 return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
5469 def SecondaryStructureResidue_get_prob_strand_key():
5470 """SecondaryStructureResidue_get_prob_strand_key() -> FloatKey"""
5471 return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
5473 def SecondaryStructureResidue_get_prob_coil_key():
5474 """SecondaryStructureResidue_get_prob_coil_key() -> FloatKey"""
5475 return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
5480 setup_coarse_secondary_structure_residue(IMP::kernel::Particles const & ssr_ps, Model mdl, bool winner_takes_all_per_res=False) -> SecondaryStructureResidue
5481 setup_coarse_secondary_structure_residue(IMP::kernel::Particles const & ssr_ps, Model mdl) -> SecondaryStructureResidue
5483 return _IMP_atom.setup_coarse_secondary_structure_residue(*args)
5487 setup_coarse_secondary_structure_residues(IMP::kernel::Particles const & ssr_ps, Model mdl, int coarse_factor, int start_res_num,
5488 bool winner_takes_all_per_res=False) -> IMP::atom::SecondaryStructureResidues
5489 setup_coarse_secondary_structure_residues(IMP::kernel::Particles const & ssr_ps, Model mdl, int coarse_factor, int start_res_num) -> IMP::atom::SecondaryStructureResidues
5491 return _IMP_atom.setup_coarse_secondary_structure_residues(*args)
5494 """get_secondary_structure_match_score(SecondaryStructureResidue ssr1, SecondaryStructureResidue ssr2) -> IMP::Float"""
5495 return _IMP_atom.get_secondary_structure_match_score(*args)
5497 def read_psipred(*args):
5499 read_psipred(TextInput inf, Model mdl) -> IMP::atom::SecondaryStructureResidues
5500 read_psipred(TextInput inf, IMP::kernel::Particles ps) -> IMP::atom::SecondaryStructureResidues
5502 return _IMP_atom.read_psipred(*args)
5504 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> class"""
5505 __swig_setmethods__ = {}
5506 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5507 __setattr__ =
lambda self, name, value: _swig_setattr(self, _ADopeBase, name, value)
5508 __swig_getmethods__ = {}
5509 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5510 __getattr__ =
lambda self, name: _swig_getattr(self, _ADopeBase, name)
5511 __repr__ = _swig_repr
5512 def __init__(self, *args):
5514 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0, std::string name="FunctorDistancePairScore %1%") -> _ADopeBase
5515 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0) -> _ADopeBase
5517 this = _IMP_atom.new__ADopeBase(*args)
5518 try: self.this.append(this)
5519 except: self.this = this
5520 def get_version_info(self):
5521 """get_version_info(_ADopeBase self) -> VersionInfo"""
5522 return _IMP_atom._ADopeBase_get_version_info(self)
5524 def do_show(self, *args):
5525 """do_show(_ADopeBase self, _ostream out)"""
5526 return _IMP_atom._ADopeBase_do_show(self, *args)
5528 __swig_destroy__ = _IMP_atom.delete__ADopeBase
5529 __del__ =
lambda self :
None;
5530 _ADopeBase_swigregister = _IMP_atom._ADopeBase_swigregister
5531 _ADopeBase_swigregister(_ADopeBase)
5534 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::DopeType,false,true,false)>)> class"""
5535 __swig_setmethods__ = {}
5536 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5537 __setattr__ =
lambda self, name, value: _swig_setattr(self, _BDopeBase, name, value)
5538 __swig_getmethods__ = {}
5539 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5540 __getattr__ =
lambda self, name: _swig_getattr(self, _BDopeBase, name)
5541 __repr__ = _swig_repr
5542 def __init__(self, *args):
5544 __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,
5545 std::string name="FunctorDistancePairScore %1%") -> _BDopeBase
5546 __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
5548 this = _IMP_atom.new__BDopeBase(*args)
5549 try: self.this.append(this)
5550 except: self.this = this
5551 def get_version_info(self):
5552 """get_version_info(_BDopeBase self) -> VersionInfo"""
5553 return _IMP_atom._BDopeBase_get_version_info(self)
5555 def do_show(self, *args):
5556 """do_show(_BDopeBase self, _ostream out)"""
5557 return _IMP_atom._BDopeBase_do_show(self, *args)
5559 __swig_destroy__ = _IMP_atom.delete__BDopeBase
5560 __del__ =
lambda self :
None;
5561 _BDopeBase_swigregister = _IMP_atom._BDopeBase_swigregister
5562 _BDopeBase_swigregister(_BDopeBase)
5565 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::ProteinLigandType,true,false)>)> class"""
5566 __swig_setmethods__ = {}
5567 for _s
in [
IMP.kernel.PairScore]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5568 __setattr__ =
lambda self, name, value: _swig_setattr(self, _SPSFTB, name, value)
5569 __swig_getmethods__ = {}
5570 for _s
in [
IMP.kernel.PairScore]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5571 __getattr__ =
lambda self, name: _swig_getattr(self, _SPSFTB, name)
5572 __repr__ = _swig_repr
5573 def __init__(self, *args):
5575 __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,
5576 std::string name="FunctorDistancePairScore %1%") -> _SPSFTB
5577 __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
5579 this = _IMP_atom.new__SPSFTB(*args)
5580 try: self.this.append(this)
5581 except: self.this = this
5582 def get_version_info(self):
5583 """get_version_info(_SPSFTB self) -> VersionInfo"""
5584 return _IMP_atom._SPSFTB_get_version_info(self)
5586 def do_show(self, *args):
5587 """do_show(_SPSFTB self, _ostream out)"""
5588 return _IMP_atom._SPSFTB_do_show(self, *args)
5590 __swig_destroy__ = _IMP_atom.delete__SPSFTB
5591 __del__ =
lambda self :
None;
5592 _SPSFTB_swigregister = _IMP_atom._SPSFTB_swigregister
5593 _SPSFTB_swigregister(_SPSFTB)
5595 class _SPSTF(_SPSFTB):
5596 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> class"""
5597 __swig_setmethods__ = {}
5598 for _s
in [_SPSFTB]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5599 __setattr__ =
lambda self, name, value: _swig_setattr(self, _SPSTF, name, value)
5600 __swig_getmethods__ = {}
5601 for _s
in [_SPSFTB]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5602 __getattr__ =
lambda self, name: _swig_getattr(self, _SPSTF, name)
5603 __repr__ = _swig_repr
5604 def __init__(self, *args):
5606 __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file) -> _SPSTF
5607 __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSTF
5609 this = _IMP_atom.new__SPSTF(*args)
5610 try: self.this.append(this)
5611 except: self.this = this
5612 __swig_destroy__ = _IMP_atom.delete__SPSTF
5613 __del__ =
lambda self :
None;
5614 _SPSTF_swigregister = _IMP_atom._SPSTF_swigregister
5615 _SPSTF_swigregister(_SPSTF)
5617 class _SPSFT(_BDopeBase):
5618 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> class"""
5619 __swig_setmethods__ = {}
5620 for _s
in [_BDopeBase]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5621 __setattr__ =
lambda self, name, value: _swig_setattr(self, _SPSFT, name, value)
5622 __swig_getmethods__ = {}
5623 for _s
in [_BDopeBase]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5624 __getattr__ =
lambda self, name: _swig_getattr(self, _SPSFT, name)
5625 __repr__ = _swig_repr
5626 def __init__(self, *args):
5628 __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file) -> _SPSFT
5629 __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSFT
5631 this = _IMP_atom.new__SPSFT(*args)
5632 try: self.this.append(this)
5633 except: self.this = this
5634 __swig_destroy__ = _IMP_atom.delete__SPSFT
5635 __del__ =
lambda self :
None;
5636 _SPSFT_swigregister = _IMP_atom._SPSFT_swigregister
5637 _SPSFT_swigregister(_SPSFT)
5639 class ProteinLigandAtomPairScore(_SPSTF):
5640 """Proxy of C++ IMP::atom::ProteinLigandAtomPairScore class"""
5641 __swig_setmethods__ = {}
5642 for _s
in [_SPSTF]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5643 __setattr__ =
lambda self, name, value: _swig_setattr(self, ProteinLigandAtomPairScore, name, value)
5644 __swig_getmethods__ = {}
5645 for _s
in [_SPSTF]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5646 __getattr__ =
lambda self, name: _swig_getattr(self, ProteinLigandAtomPairScore, name)
5647 def __init__(self, *args):
5649 __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold=std::numeric_limits< double >::max()) -> ProteinLigandAtomPairScore
5650 __init__(IMP::atom::ProteinLigandAtomPairScore self) -> ProteinLigandAtomPairScore
5651 __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold, TextInput data_file) -> ProteinLigandAtomPairScore
5653 this = _IMP_atom.new_ProteinLigandAtomPairScore(*args)
5654 try: self.this.append(this)
5655 except: self.this = this
5656 def get_maximum_distance(self):
5657 """get_maximum_distance(ProteinLigandAtomPairScore self) -> double"""
5658 return _IMP_atom.ProteinLigandAtomPairScore_get_maximum_distance(self)
5661 """__str__(ProteinLigandAtomPairScore self) -> std::string"""
5662 return _IMP_atom.ProteinLigandAtomPairScore___str__(self)
5665 """__repr__(ProteinLigandAtomPairScore self) -> std::string"""
5666 return _IMP_atom.ProteinLigandAtomPairScore___repr__(self)
5669 return _object_cast_to_ProteinLigandAtomPairScore(o)
5670 get_from = staticmethod(get_from)
5672 __swig_destroy__ = _IMP_atom.delete_ProteinLigandAtomPairScore
5673 __del__ =
lambda self :
None;
5674 ProteinLigandAtomPairScore_swigregister = _IMP_atom.ProteinLigandAtomPairScore_swigregister
5675 ProteinLigandAtomPairScore_swigregister(ProteinLigandAtomPairScore)
5678 """Proxy of C++ IMP::atom::ProteinLigandRestraint class"""
5679 __swig_setmethods__ = {}
5681 __setattr__ =
lambda self, name, value: _swig_setattr(self, ProteinLigandRestraint, name, value)
5682 __swig_getmethods__ = {}
5684 __getattr__ =
lambda self, name: _swig_getattr(self, ProteinLigandRestraint, name)
5685 def __init__(self, *args):
5687 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold=std::numeric_limits< double >::max()) -> ProteinLigandRestraint
5688 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand) -> ProteinLigandRestraint
5689 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold, TextInput data_file) -> ProteinLigandRestraint
5691 this = _IMP_atom.new_ProteinLigandRestraint(*args)
5692 try: self.this.append(this)
5693 except: self.this = this
5695 """__str__(ProteinLigandRestraint self) -> std::string"""
5696 return _IMP_atom.ProteinLigandRestraint___str__(self)
5699 """__repr__(ProteinLigandRestraint self) -> std::string"""
5700 return _IMP_atom.ProteinLigandRestraint___repr__(self)
5703 return _object_cast_to_ProteinLigandRestraint(o)
5704 get_from = staticmethod(get_from)
5706 __swig_destroy__ = _IMP_atom.delete_ProteinLigandRestraint
5707 __del__ =
lambda self :
None;
5708 ProteinLigandRestraint_swigregister = _IMP_atom.ProteinLigandRestraint_swigregister
5709 ProteinLigandRestraint_swigregister(ProteinLigandRestraint)
5712 def add_protein_ligand_score_data(*args):
5713 """add_protein_ligand_score_data(Hierarchy h)"""
5714 return _IMP_atom.add_protein_ligand_score_data(*args)
5715 class AtomType(IMP.base._Value):
5716 """Proxy of C++ IMP::Key<(8974343,false)> class"""
5717 __swig_setmethods__ = {}
5718 for _s
in [IMP.base._Value]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5719 __setattr__ =
lambda self, name, value: _swig_setattr(self, AtomType, name, value)
5720 __swig_getmethods__ = {}
5721 for _s
in [IMP.base._Value]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5722 __getattr__ =
lambda self, name: _swig_getattr(self, AtomType, name)
5723 def __init__(self, *args):
5725 __init__(IMP::Key<(8974343,false)> self) -> AtomType
5726 __init__(IMP::Key<(8974343,false)> self, std::string c) -> AtomType
5727 __init__(IMP::Key<(8974343,false)> self, unsigned int i) -> AtomType
5729 this = _IMP_atom.new_AtomType(*args)
5730 try: self.this.append(this)
5731 except: self.this = this
5733 """add_key(std::string sc) -> unsigned int"""
5734 return _IMP_atom.AtomType_add_key(*args)
5736 if _newclass:add_key = staticmethod(add_key)
5737 __swig_getmethods__[
"add_key"] =
lambda x: add_key
5738 def get_key_exists(*args):
5739 """get_key_exists(std::string sc) -> bool"""
5740 return _IMP_atom.AtomType_get_key_exists(*args)
5742 if _newclass:get_key_exists = staticmethod(get_key_exists)
5743 __swig_getmethods__[
"get_key_exists"] =
lambda x: get_key_exists
5744 def get_string(self):
5745 """get_string(AtomType self) -> std::string const"""
5746 return _IMP_atom.AtomType_get_string(self)
5748 def __eq__(self, *args):
5749 """__eq__(AtomType self, AtomType o) -> bool"""
5750 return _IMP_atom.AtomType___eq__(self, *args)
5752 def __ne__(self, *args):
5753 """__ne__(AtomType self, AtomType o) -> bool"""
5754 return _IMP_atom.AtomType___ne__(self, *args)
5756 def __lt__(self, *args):
5757 """__lt__(AtomType self, AtomType o) -> bool"""
5758 return _IMP_atom.AtomType___lt__(self, *args)
5760 def __gt__(self, *args):
5761 """__gt__(AtomType self, AtomType o) -> bool"""
5762 return _IMP_atom.AtomType___gt__(self, *args)
5764 def __ge__(self, *args):
5765 """__ge__(AtomType self, AtomType o) -> bool"""
5766 return _IMP_atom.AtomType___ge__(self, *args)
5768 def __le__(self, *args):
5769 """__le__(AtomType self, AtomType o) -> bool"""
5770 return _IMP_atom.AtomType___le__(self, *args)
5773 """__hash__(AtomType self) -> std::size_t"""
5774 return _IMP_atom.AtomType___hash__(self)
5776 def show(self, *args):
5778 show(AtomType self, _ostream out=std::cout)
5781 return _IMP_atom.AtomType_show(self, *args)
5783 def add_alias(*args):
5784 """add_alias(AtomType old_key, std::string new_name) -> AtomType"""
5785 return _IMP_atom.AtomType_add_alias(*args)
5787 if _newclass:add_alias = staticmethod(add_alias)
5788 __swig_getmethods__[
"add_alias"] =
lambda x: add_alias
5790 """get_index(AtomType self) -> unsigned int"""
5791 return _IMP_atom.AtomType_get_index(self)
5793 def show_all(*args):
5794 """show_all(_ostream out)"""
5795 return _IMP_atom.AtomType_show_all(*args)
5797 if _newclass:show_all = staticmethod(show_all)
5798 __swig_getmethods__[
"show_all"] =
lambda x: show_all
5799 def get_all_strings():
5800 """get_all_strings() -> IMP::base::Vector< std::string >"""
5801 return _IMP_atom.AtomType_get_all_strings()
5803 if _newclass:get_all_strings = staticmethod(get_all_strings)
5804 __swig_getmethods__[
"get_all_strings"] =
lambda x: get_all_strings
5805 def get_number_unique():
5806 """get_number_unique() -> unsigned int"""
5807 return _IMP_atom.AtomType_get_number_unique()
5809 if _newclass:get_number_unique = staticmethod(get_number_unique)
5810 __swig_getmethods__[
"get_number_unique"] =
lambda x: get_number_unique
5812 """__str__(AtomType self) -> std::string"""
5813 return _IMP_atom.AtomType___str__(self)
5816 """__repr__(AtomType self) -> std::string"""
5817 return _IMP_atom.AtomType___repr__(self)
5819 __swig_destroy__ = _IMP_atom.delete_AtomType
5820 __del__ =
lambda self :
None;
5821 AtomType_swigregister = _IMP_atom.AtomType_swigregister
5822 AtomType_swigregister(AtomType)
5824 def AtomType_add_key(*args):
5825 """AtomType_add_key(std::string sc) -> unsigned int"""
5826 return _IMP_atom.AtomType_add_key(*args)
5828 def AtomType_get_key_exists(*args):
5829 """AtomType_get_key_exists(std::string sc) -> bool"""
5830 return _IMP_atom.AtomType_get_key_exists(*args)
5832 def AtomType_add_alias(*args):
5833 """AtomType_add_alias(AtomType old_key, std::string new_name) -> AtomType"""
5834 return _IMP_atom.AtomType_add_alias(*args)
5836 def AtomType_show_all(*args):
5837 """AtomType_show_all(_ostream out)"""
5838 return _IMP_atom.AtomType_show_all(*args)
5840 def AtomType_get_all_strings():
5841 """AtomType_get_all_strings() -> IMP::base::Vector< std::string >"""
5842 return _IMP_atom.AtomType_get_all_strings()
5844 def AtomType_get_number_unique():
5845 """AtomType_get_number_unique() -> unsigned int"""
5846 return _IMP_atom.AtomType_get_number_unique()
5848 class ResidueType(IMP.base._Value):
5849 """Proxy of C++ IMP::Key<(90784334,true)> class"""
5850 __swig_setmethods__ = {}
5851 for _s
in [IMP.base._Value]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
5852 __setattr__ =
lambda self, name, value: _swig_setattr(self, ResidueType, name, value)
5853 __swig_getmethods__ = {}
5854 for _s
in [IMP.base._Value]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
5855 __getattr__ =
lambda self, name: _swig_getattr(self, ResidueType, name)
5856 def __init__(self, *args):
5858 __init__(IMP::Key<(90784334,true)> self) -> ResidueType
5859 __init__(IMP::Key<(90784334,true)> self, std::string c) -> ResidueType
5860 __init__(IMP::Key<(90784334,true)> self, unsigned int i) -> ResidueType
5862 this = _IMP_atom.new_ResidueType(*args)
5863 try: self.this.append(this)
5864 except: self.this = this
5866 """add_key(std::string sc) -> unsigned int"""
5867 return _IMP_atom.ResidueType_add_key(*args)
5869 if _newclass:add_key = staticmethod(add_key)
5870 __swig_getmethods__[
"add_key"] =
lambda x: add_key
5871 def get_key_exists(*args):
5872 """get_key_exists(std::string sc) -> bool"""
5873 return _IMP_atom.ResidueType_get_key_exists(*args)
5875 if _newclass:get_key_exists = staticmethod(get_key_exists)
5876 __swig_getmethods__[
"get_key_exists"] =
lambda x: get_key_exists
5877 def get_string(self):
5878 """get_string(ResidueType self) -> std::string const"""
5879 return _IMP_atom.ResidueType_get_string(self)
5881 def __eq__(self, *args):
5882 """__eq__(ResidueType self, ResidueType o) -> bool"""
5883 return _IMP_atom.ResidueType___eq__(self, *args)
5885 def __ne__(self, *args):
5886 """__ne__(ResidueType self, ResidueType o) -> bool"""
5887 return _IMP_atom.ResidueType___ne__(self, *args)
5889 def __lt__(self, *args):
5890 """__lt__(ResidueType self, ResidueType o) -> bool"""
5891 return _IMP_atom.ResidueType___lt__(self, *args)
5893 def __gt__(self, *args):
5894 """__gt__(ResidueType self, ResidueType o) -> bool"""
5895 return _IMP_atom.ResidueType___gt__(self, *args)
5897 def __ge__(self, *args):
5898 """__ge__(ResidueType self, ResidueType o) -> bool"""
5899 return _IMP_atom.ResidueType___ge__(self, *args)
5901 def __le__(self, *args):
5902 """__le__(ResidueType self, ResidueType o) -> bool"""
5903 return _IMP_atom.ResidueType___le__(self, *args)
5906 """__hash__(ResidueType self) -> std::size_t"""
5907 return _IMP_atom.ResidueType___hash__(self)
5909 def show(self, *args):
5911 show(ResidueType self, _ostream out=std::cout)
5912 show(ResidueType self)
5914 return _IMP_atom.ResidueType_show(self, *args)
5916 def add_alias(*args):
5917 """add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
5918 return _IMP_atom.ResidueType_add_alias(*args)
5920 if _newclass:add_alias = staticmethod(add_alias)
5921 __swig_getmethods__[
"add_alias"] =
lambda x: add_alias
5923 """get_index(ResidueType self) -> unsigned int"""
5924 return _IMP_atom.ResidueType_get_index(self)
5926 def show_all(*args):
5927 """show_all(_ostream out)"""
5928 return _IMP_atom.ResidueType_show_all(*args)
5930 if _newclass:show_all = staticmethod(show_all)
5931 __swig_getmethods__[
"show_all"] =
lambda x: show_all
5932 def get_all_strings():
5933 """get_all_strings() -> IMP::base::Vector< std::string >"""
5934 return _IMP_atom.ResidueType_get_all_strings()
5936 if _newclass:get_all_strings = staticmethod(get_all_strings)
5937 __swig_getmethods__[
"get_all_strings"] =
lambda x: get_all_strings
5938 def get_number_unique():
5939 """get_number_unique() -> unsigned int"""
5940 return _IMP_atom.ResidueType_get_number_unique()
5942 if _newclass:get_number_unique = staticmethod(get_number_unique)
5943 __swig_getmethods__[
"get_number_unique"] =
lambda x: get_number_unique
5945 """__str__(ResidueType self) -> std::string"""
5946 return _IMP_atom.ResidueType___str__(self)
5949 """__repr__(ResidueType self) -> std::string"""
5950 return _IMP_atom.ResidueType___repr__(self)
5952 __swig_destroy__ = _IMP_atom.delete_ResidueType
5953 __del__ =
lambda self :
None;
5954 ResidueType_swigregister = _IMP_atom.ResidueType_swigregister
5955 ResidueType_swigregister(ResidueType)
5957 def ResidueType_add_key(*args):
5958 """ResidueType_add_key(std::string sc) -> unsigned int"""
5959 return _IMP_atom.ResidueType_add_key(*args)
5961 def ResidueType_get_key_exists(*args):
5962 """ResidueType_get_key_exists(std::string sc) -> bool"""
5963 return _IMP_atom.ResidueType_get_key_exists(*args)
5965 def ResidueType_add_alias(*args):
5966 """ResidueType_add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
5967 return _IMP_atom.ResidueType_add_alias(*args)
5969 def ResidueType_show_all(*args):
5970 """ResidueType_show_all(_ostream out)"""
5971 return _IMP_atom.ResidueType_show_all(*args)
5973 def ResidueType_get_all_strings():
5974 """ResidueType_get_all_strings() -> IMP::base::Vector< std::string >"""
5975 return _IMP_atom.ResidueType_get_all_strings()
5977 def ResidueType_get_number_unique():
5978 """ResidueType_get_number_unique() -> unsigned int"""
5979 return _IMP_atom.ResidueType_get_number_unique()
5981 UNKNOWN_ELEMENT = _IMP_atom.UNKNOWN_ELEMENT
6090 NUMBER_OF_ELEMENTS = _IMP_atom.NUMBER_OF_ELEMENTS
6092 def hash_value(*args):
6093 """hash_value(IMP::atom::Element e) -> size_t"""
6094 return _IMP_atom.hash_value(*args)
6095 class ElementTable(_object):
6096 """Proxy of C++ IMP::atom::ElementTable class"""
6097 __swig_setmethods__ = {}
6098 __setattr__ =
lambda self, name, value: _swig_setattr(self, ElementTable, name, value)
6099 __swig_getmethods__ = {}
6100 __getattr__ =
lambda self, name: _swig_getattr(self, ElementTable, name)
6101 __repr__ = _swig_repr
6103 """__init__(IMP::atom::ElementTable self) -> ElementTable"""
6104 this = _IMP_atom.new_ElementTable()
6105 try: self.this.append(this)
6106 except: self.this = this
6107 def get_element(self, *args):
6108 """get_element(ElementTable self, std::string const & s) -> IMP::atom::Element"""
6109 return _IMP_atom.ElementTable_get_element(self, *args)
6111 def get_name(self, *args):
6112 """get_name(ElementTable self, IMP::atom::Element e) -> std::string"""
6113 return _IMP_atom.ElementTable_get_name(self, *args)
6116 """get_mass(ElementTable self, IMP::atom::Element e) -> IMP::Float"""
6117 return _IMP_atom.ElementTable_get_mass(self, *args)
6119 __swig_destroy__ = _IMP_atom.delete_ElementTable
6120 __del__ =
lambda self :
None;
6121 ElementTable_swigregister = _IMP_atom.ElementTable_swigregister
6122 ElementTable_swigregister(ElementTable)
6125 def get_element_table():
6126 """get_element_table() -> ElementTable"""
6127 return _IMP_atom.get_element_table()
6128 class Atom(Hierarchy):
6129 """Proxy of C++ IMP::atom::Atom class"""
6130 __swig_setmethods__ = {}
6131 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
6132 __setattr__ =
lambda self, name, value: _swig_setattr(self, Atom, name, value)
6133 __swig_getmethods__ = {}
6134 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
6135 __getattr__ =
lambda self, name: _swig_getattr(self, Atom, name)
6136 def __init__(self, *args):
6138 __init__(IMP::atom::Atom self) -> Atom
6139 __init__(IMP::atom::Atom self, Model m, IMP::kernel::ParticleIndex id) -> Atom
6140 __init__(IMP::atom::Atom self, Particle p) -> Atom
6142 this = _IMP_atom.new_Atom(*args)
6143 try: self.this.append(this)
6144 except: self.this = this
6145 def decorate_particle(*args):
6146 """decorate_particle(Particle p) -> Atom"""
6147 return _IMP_atom.Atom_decorate_particle(*args)
6149 if _newclass:decorate_particle = staticmethod(decorate_particle)
6150 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
6151 def show(self, *args):
6153 show(Atom self, _ostream out=std::cout)
6156 return _IMP_atom.Atom_show(self, *args)
6158 def get_particle(self):
6159 """get_particle(Atom self) -> Particle"""
6160 return _IMP_atom.Atom_get_particle(self)
6162 def setup_particle(*args):
6164 setup_particle(Model m, IMP::kernel::ParticleIndex pi, AtomType t) -> Atom
6165 setup_particle(Particle p, AtomType t) -> Atom
6166 setup_particle(Particle p, Atom o) -> Atom
6168 return _IMP_atom.Atom_setup_particle(*args)
6170 if _newclass:setup_particle = staticmethod(setup_particle)
6171 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
6172 def particle_is_instance(*args):
6173 """particle_is_instance(Particle p) -> bool"""
6174 return _IMP_atom.Atom_particle_is_instance(*args)
6176 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
6177 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
6178 def get_atom_type(self):
6179 """get_atom_type(Atom self) -> AtomType"""
6180 return _IMP_atom.Atom_get_atom_type(self)
6182 def set_atom_type(self, *args):
6183 """set_atom_type(Atom self, AtomType t)"""
6184 return _IMP_atom.Atom_set_atom_type(self, *args)
6186 def get_element(self):
6187 """get_element(Atom self) -> IMP::atom::Element"""
6188 return _IMP_atom.Atom_get_element(self)
6190 def set_element(self, *args):
6191 """set_element(Atom self, IMP::atom::Element e)"""
6192 return _IMP_atom.Atom_set_element(self, *args)
6194 def get_occupancy(self):
6195 """get_occupancy(Atom self) -> double"""
6196 return _IMP_atom.Atom_get_occupancy(self)
6198 def set_occupancy(self, *args):
6199 """set_occupancy(Atom self, double occupancy)"""
6200 return _IMP_atom.Atom_set_occupancy(self, *args)
6202 def get_temperature_factor(self):
6203 """get_temperature_factor(Atom self) -> double"""
6204 return _IMP_atom.Atom_get_temperature_factor(self)
6206 def set_temperature_factor(self, *args):
6207 """set_temperature_factor(Atom self, double tempFactor)"""
6208 return _IMP_atom.Atom_set_temperature_factor(self, *args)
6210 def get_input_index(self):
6211 """get_input_index(Atom self) -> IMP::Int"""
6212 return _IMP_atom.Atom_get_input_index(self)
6214 def set_input_index(self, *args):
6215 """set_input_index(Atom self, IMP::Int t)"""
6216 return _IMP_atom.Atom_set_input_index(self, *args)
6218 def get_atom_type_key():
6219 """get_atom_type_key() -> IntKey"""
6220 return _IMP_atom.Atom_get_atom_type_key()
6222 if _newclass:get_atom_type_key = staticmethod(get_atom_type_key)
6223 __swig_getmethods__[
"get_atom_type_key"] =
lambda x: get_atom_type_key
6224 def get_element_key():
6225 """get_element_key() -> IntKey"""
6226 return _IMP_atom.Atom_get_element_key()
6228 if _newclass:get_element_key = staticmethod(get_element_key)
6229 __swig_getmethods__[
"get_element_key"] =
lambda x: get_element_key
6230 def get_input_index_key():
6231 """get_input_index_key() -> IntKey"""
6232 return _IMP_atom.Atom_get_input_index_key()
6234 if _newclass:get_input_index_key = staticmethod(get_input_index_key)
6235 __swig_getmethods__[
"get_input_index_key"] =
lambda x: get_input_index_key
6236 def get_occupancy_key():
6237 """get_occupancy_key() -> FloatKey"""
6238 return _IMP_atom.Atom_get_occupancy_key()
6240 if _newclass:get_occupancy_key = staticmethod(get_occupancy_key)
6241 __swig_getmethods__[
"get_occupancy_key"] =
lambda x: get_occupancy_key
6242 def get_temperature_factor_key():
6243 """get_temperature_factor_key() -> FloatKey"""
6244 return _IMP_atom.Atom_get_temperature_factor_key()
6246 if _newclass:get_temperature_factor_key = staticmethod(get_temperature_factor_key)
6247 __swig_getmethods__[
"get_temperature_factor_key"] =
lambda x: get_temperature_factor_key
6248 def add_attribute(self, *args):
6250 add_attribute(Atom self, FloatKey k, IMP::Float v, bool opt)
6251 add_attribute(Atom self, FloatKey a0, IMP::Float a1)
6252 add_attribute(Atom self, IntKey a0, IMP::Int a1)
6253 add_attribute(Atom self, StringKey a0, IMP::String a1)
6254 add_attribute(Atom self, ParticleIndexKey a0, Particle a1)
6255 add_attribute(Atom self, ObjectKey a0, IMP::Object * a1)
6257 return _IMP_atom.Atom_add_attribute(self, *args)
6259 def get_value(self, *args):
6261 get_value(Atom self, FloatKey a0) -> IMP::Float
6262 get_value(Atom self, IntKey a0) -> IMP::Int
6263 get_value(Atom self, StringKey a0) -> IMP::String
6264 get_value(Atom self, ParticleIndexKey a0) -> Particle
6265 get_value(Atom self, ObjectKey a0) -> IMP::Object *
6267 return _IMP_atom.Atom_get_value(self, *args)
6269 def set_value(self, *args):
6271 set_value(Atom self, FloatKey a0, IMP::Float a1)
6272 set_value(Atom self, IntKey a0, IMP::Int a1)
6273 set_value(Atom self, StringKey a0, IMP::String a1)
6274 set_value(Atom self, ParticleIndexKey a0, Particle a1)
6275 set_value(Atom self, ObjectKey a0, IMP::Object * a1)
6277 return _IMP_atom.Atom_set_value(self, *args)
6279 def remove_attribute(self, *args):
6281 remove_attribute(Atom self, FloatKey a0)
6282 remove_attribute(Atom self, IntKey a0)
6283 remove_attribute(Atom self, StringKey a0)
6284 remove_attribute(Atom self, ParticleIndexKey a0)
6285 remove_attribute(Atom self, ObjectKey a0)
6287 return _IMP_atom.Atom_remove_attribute(self, *args)
6289 def has_attribute(self, *args):
6291 has_attribute(Atom self, FloatKey a0) -> bool
6292 has_attribute(Atom self, IntKey a0) -> bool
6293 has_attribute(Atom self, StringKey a0) -> bool
6294 has_attribute(Atom self, ParticleIndexKey a0) -> bool
6295 has_attribute(Atom self, ObjectKey a0) -> bool
6297 return _IMP_atom.Atom_has_attribute(self, *args)
6299 def get_derivative(self, *args):
6300 """get_derivative(Atom self, FloatKey a0) -> double"""
6301 return _IMP_atom.Atom_get_derivative(self, *args)
6304 """get_name(Atom self) -> std::string"""
6305 return _IMP_atom.Atom_get_name(self)
6307 def clear_caches(self):
6308 """clear_caches(Atom self)"""
6309 return _IMP_atom.Atom_clear_caches(self)
6311 def set_name(self, *args):
6312 """set_name(Atom self, std::string a0)"""
6313 return _IMP_atom.Atom_set_name(self, *args)
6316 """set_check_level(Atom self, IMP::base::CheckLevel a0)"""
6317 return _IMP_atom.Atom_set_check_level(self, *args)
6319 def add_to_derivative(self, *args):
6320 """add_to_derivative(Atom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6321 return _IMP_atom.Atom_add_to_derivative(self, *args)
6323 def set_is_optimized(self, *args):
6324 """set_is_optimized(Atom self, FloatKey a0, bool a1)"""
6325 return _IMP_atom.Atom_set_is_optimized(self, *args)
6327 def get_is_optimized(self, *args):
6328 """get_is_optimized(Atom self, FloatKey a0) -> bool"""
6329 return _IMP_atom.Atom_get_is_optimized(self, *args)
6332 """get_check_level(Atom self) -> IMP::base::CheckLevel"""
6333 return _IMP_atom.Atom_get_check_level(self)
6335 def __eq__(self, *args):
6337 __eq__(Atom self, Atom o) -> bool
6338 __eq__(Atom self, Particle d) -> bool
6340 return _IMP_atom.Atom___eq__(self, *args)
6342 def __ne__(self, *args):
6344 __ne__(Atom self, Atom o) -> bool
6345 __ne__(Atom self, Particle d) -> bool
6347 return _IMP_atom.Atom___ne__(self, *args)
6349 def __le__(self, *args):
6351 __le__(Atom self, Atom o) -> bool
6352 __le__(Atom self, Particle d) -> bool
6354 return _IMP_atom.Atom___le__(self, *args)
6356 def __lt__(self, *args):
6358 __lt__(Atom self, Atom o) -> bool
6359 __lt__(Atom self, Particle d) -> bool
6361 return _IMP_atom.Atom___lt__(self, *args)
6363 def __ge__(self, *args):
6365 __ge__(Atom self, Atom o) -> bool
6366 __ge__(Atom self, Particle d) -> bool
6368 return _IMP_atom.Atom___ge__(self, *args)
6370 def __gt__(self, *args):
6372 __gt__(Atom self, Atom o) -> bool
6373 __gt__(Atom self, Particle d) -> bool
6375 return _IMP_atom.Atom___gt__(self, *args)
6378 """__str__(Atom self) -> std::string"""
6379 return _IMP_atom.Atom___str__(self)
6382 """__repr__(Atom self) -> std::string"""
6383 return _IMP_atom.Atom___repr__(self)
6385 __swig_destroy__ = _IMP_atom.delete_Atom
6386 __del__ =
lambda self :
None;
6387 Atom_swigregister = _IMP_atom.Atom_swigregister
6388 Atom_swigregister(Atom)
6389 cvar = _IMP_atom.cvar
6390 AT_UNKNOWN = cvar.AT_UNKNOWN
6400 AT_HA1 = cvar.AT_HA1
6401 AT_HA2 = cvar.AT_HA2
6402 AT_HA3 = cvar.AT_HA3
6405 AT_HB1 = cvar.AT_HB1
6406 AT_HB2 = cvar.AT_HB2
6407 AT_HB3 = cvar.AT_HB3
6408 AT_OXT = cvar.AT_OXT
6409 AT_CH3 = cvar.AT_CH3
6412 AT_CG1 = cvar.AT_CG1
6413 AT_CG2 = cvar.AT_CG2
6415 AT_HG1 = cvar.AT_HG1
6416 AT_HG2 = cvar.AT_HG2
6417 AT_HG3 = cvar.AT_HG3
6418 AT_HG11 = cvar.AT_HG11
6419 AT_HG21 = cvar.AT_HG21
6420 AT_HG31 = cvar.AT_HG31
6421 AT_HG12 = cvar.AT_HG12
6422 AT_HG13 = cvar.AT_HG13
6423 AT_HG22 = cvar.AT_HG22
6424 AT_HG23 = cvar.AT_HG23
6425 AT_HG32 = cvar.AT_HG32
6427 AT_OG1 = cvar.AT_OG1
6430 AT_CD1 = cvar.AT_CD1
6431 AT_CD2 = cvar.AT_CD2
6433 AT_HD1 = cvar.AT_HD1
6434 AT_HD2 = cvar.AT_HD2
6435 AT_HD3 = cvar.AT_HD3
6436 AT_HD11 = cvar.AT_HD11
6437 AT_HD21 = cvar.AT_HD21
6438 AT_HD31 = cvar.AT_HD31
6439 AT_HD12 = cvar.AT_HD12
6440 AT_HD13 = cvar.AT_HD13
6441 AT_HD22 = cvar.AT_HD22
6442 AT_HD23 = cvar.AT_HD23
6443 AT_HD32 = cvar.AT_HD32
6445 AT_OD1 = cvar.AT_OD1
6446 AT_OD2 = cvar.AT_OD2
6447 AT_ND1 = cvar.AT_ND1
6448 AT_ND2 = cvar.AT_ND2
6450 AT_CE1 = cvar.AT_CE1
6451 AT_CE2 = cvar.AT_CE2
6452 AT_CE3 = cvar.AT_CE3
6454 AT_HE1 = cvar.AT_HE1
6455 AT_HE2 = cvar.AT_HE2
6456 AT_HE3 = cvar.AT_HE3
6457 AT_HE21 = cvar.AT_HE21
6458 AT_HE22 = cvar.AT_HE22
6459 AT_OE1 = cvar.AT_OE1
6460 AT_OE2 = cvar.AT_OE2
6462 AT_NE1 = cvar.AT_NE1
6463 AT_NE2 = cvar.AT_NE2
6465 AT_CZ2 = cvar.AT_CZ2
6466 AT_CZ3 = cvar.AT_CZ3
6469 AT_HZ1 = cvar.AT_HZ1
6470 AT_HZ2 = cvar.AT_HZ2
6471 AT_HZ3 = cvar.AT_HZ3
6472 AT_CH2 = cvar.AT_CH2
6473 AT_NH1 = cvar.AT_NH1
6474 AT_NH2 = cvar.AT_NH2
6477 AT_HH11 = cvar.AT_HH11
6478 AT_HH21 = cvar.AT_HH21
6479 AT_HH2 = cvar.AT_HH2
6480 AT_HH12 = cvar.AT_HH12
6481 AT_HH22 = cvar.AT_HH22
6482 AT_HH13 = cvar.AT_HH13
6483 AT_HH23 = cvar.AT_HH23
6484 AT_HH33 = cvar.AT_HH33
6486 AT_OP1 = cvar.AT_OP1
6487 AT_OP2 = cvar.AT_OP2
6488 AT_OP3 = cvar.AT_OP3
6489 AT_O5p = cvar.AT_O5p
6490 AT_C5p = cvar.AT_C5p
6491 AT_H5p = cvar.AT_H5p
6492 AT_H5pp = cvar.AT_H5pp
6493 AT_C4p = cvar.AT_C4p
6494 AT_H4p = cvar.AT_H4p
6495 AT_O4p = cvar.AT_O4p
6496 AT_C1p = cvar.AT_C1p
6497 AT_H1p = cvar.AT_H1p
6498 AT_C3p = cvar.AT_C3p
6499 AT_H3p = cvar.AT_H3p
6500 AT_O3p = cvar.AT_O3p
6501 AT_C2p = cvar.AT_C2p
6502 AT_H2p = cvar.AT_H2p
6503 AT_H2pp = cvar.AT_H2pp
6504 AT_O2p = cvar.AT_O2p
6505 AT_HO2p = cvar.AT_HO2p
6517 AT_H61 = cvar.AT_H61
6518 AT_H62 = cvar.AT_H62
6522 AT_H21 = cvar.AT_H21
6523 AT_H22 = cvar.AT_H22
6528 AT_H41 = cvar.AT_H41
6529 AT_H42 = cvar.AT_H42
6532 AT_H71 = cvar.AT_H71
6533 AT_H72 = cvar.AT_H72
6534 AT_H73 = cvar.AT_H73
6535 AT_O1A = cvar.AT_O1A
6536 AT_O2A = cvar.AT_O2A
6537 AT_O3A = cvar.AT_O3A
6538 AT_O1B = cvar.AT_O1B
6539 AT_O2B = cvar.AT_O2B
6540 AT_O3B = cvar.AT_O3B
6542 def Atom_decorate_particle(*args):
6543 """Atom_decorate_particle(Particle p) -> Atom"""
6544 return _IMP_atom.Atom_decorate_particle(*args)
6546 def Atom_setup_particle(*args):
6548 setup_particle(Model m, IMP::kernel::ParticleIndex pi, AtomType t) -> Atom
6549 setup_particle(Particle p, AtomType t) -> Atom
6550 Atom_setup_particle(Particle p, Atom o) -> Atom
6552 return _IMP_atom.Atom_setup_particle(*args)
6554 def Atom_particle_is_instance(*args):
6555 """Atom_particle_is_instance(Particle p) -> bool"""
6556 return _IMP_atom.Atom_particle_is_instance(*args)
6558 def Atom_get_atom_type_key():
6559 """Atom_get_atom_type_key() -> IntKey"""
6560 return _IMP_atom.Atom_get_atom_type_key()
6562 def Atom_get_element_key():
6563 """Atom_get_element_key() -> IntKey"""
6564 return _IMP_atom.Atom_get_element_key()
6566 def Atom_get_input_index_key():
6567 """Atom_get_input_index_key() -> IntKey"""
6568 return _IMP_atom.Atom_get_input_index_key()
6570 def Atom_get_occupancy_key():
6571 """Atom_get_occupancy_key() -> FloatKey"""
6572 return _IMP_atom.Atom_get_occupancy_key()
6574 def Atom_get_temperature_factor_key():
6575 """Atom_get_temperature_factor_key() -> FloatKey"""
6576 return _IMP_atom.Atom_get_temperature_factor_key()
6581 get_residue(Hierarchy mhd, unsigned int index) -> Hierarchy
6582 get_residue(Atom d, bool nothrow=False) -> Residue
6583 get_residue(Atom d) -> Residue
6585 return _IMP_atom.get_residue(*args)
6588 """get_atom(Residue rd, AtomType at) -> Atom"""
6589 return _IMP_atom.get_atom(*args)
6592 """add_atom_type(std::string name, IMP::atom::Element e) -> AtomType"""
6593 return _IMP_atom.add_atom_type(*args)
6595 def get_element_for_atom_type(*args):
6596 """get_element_for_atom_type(AtomType at) -> IMP::atom::Element"""
6597 return _IMP_atom.get_element_for_atom_type(*args)
6600 """get_atom_type_exists(std::string name) -> bool"""
6601 return _IMP_atom.get_atom_type_exists(*args)
6602 class Residue(Hierarchy):
6603 """Proxy of C++ IMP::atom::Residue class"""
6604 __swig_setmethods__ = {}
6605 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
6606 __setattr__ =
lambda self, name, value: _swig_setattr(self, Residue, name, value)
6607 __swig_getmethods__ = {}
6608 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
6609 __getattr__ =
lambda self, name: _swig_getattr(self, Residue, name)
6610 def __init__(self, *args):
6612 __init__(IMP::atom::Residue self) -> Residue
6613 __init__(IMP::atom::Residue self, Model m, IMP::kernel::ParticleIndex id) -> Residue
6614 __init__(IMP::atom::Residue self, Particle p) -> Residue
6616 this = _IMP_atom.new_Residue(*args)
6617 try: self.this.append(this)
6618 except: self.this = this
6619 def decorate_particle(*args):
6620 """decorate_particle(Particle p) -> Residue"""
6621 return _IMP_atom.Residue_decorate_particle(*args)
6623 if _newclass:decorate_particle = staticmethod(decorate_particle)
6624 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
6625 def show(self, *args):
6627 show(Residue self, _ostream out=std::cout)
6630 return _IMP_atom.Residue_show(self, *args)
6632 def setup_particle(*args):
6634 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t=UNK, int index=-1, int insertion_code=32) -> Residue
6635 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t=UNK, int index=-1) -> Residue
6636 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t=UNK) -> Residue
6637 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Residue
6638 setup_particle(Particle p, ResidueType t=UNK, int index=-1, int insertion_code=32) -> Residue
6639 setup_particle(Particle p, ResidueType t=UNK, int index=-1) -> Residue
6640 setup_particle(Particle p, ResidueType t=UNK) -> Residue
6641 setup_particle(Particle p) -> Residue
6642 setup_particle(Particle p, Residue o) -> Residue
6644 return _IMP_atom.Residue_setup_particle(*args)
6646 if _newclass:setup_particle = staticmethod(setup_particle)
6647 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
6648 def particle_is_instance(*args):
6649 """particle_is_instance(Particle p) -> bool"""
6650 return _IMP_atom.Residue_particle_is_instance(*args)
6652 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
6653 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
6654 def get_residue_type(self):
6655 """get_residue_type(Residue self) -> ResidueType"""
6656 return _IMP_atom.Residue_get_residue_type(self)
6658 def set_residue_type(self, *args):
6659 """set_residue_type(Residue self, ResidueType t)"""
6660 return _IMP_atom.Residue_set_residue_type(self, *args)
6662 def get_is_protein(self):
6663 """get_is_protein(Residue self) -> bool"""
6664 return _IMP_atom.Residue_get_is_protein(self)
6666 def get_is_dna(self):
6667 """get_is_dna(Residue self) -> bool"""
6668 return _IMP_atom.Residue_get_is_dna(self)
6670 def get_is_rna(self):
6671 """get_is_rna(Residue self) -> bool"""
6672 return _IMP_atom.Residue_get_is_rna(self)
6675 """get_index(Residue self) -> IMP::Int"""
6676 return _IMP_atom.Residue_get_index(self)
6678 def set_index(self, *args):
6679 """set_index(Residue self, IMP::Int t)"""
6680 return _IMP_atom.Residue_set_index(self, *args)
6682 def get_insertion_code(self):
6683 """get_insertion_code(Residue self) -> char"""
6684 return _IMP_atom.Residue_get_insertion_code(self)
6686 def set_insertion_code(self, *args):
6687 """set_insertion_code(Residue self, char insertion_code)"""
6688 return _IMP_atom.Residue_set_insertion_code(self, *args)
6690 def get_index_key():
6691 """get_index_key() -> IntKey"""
6692 return _IMP_atom.Residue_get_index_key()
6694 if _newclass:get_index_key = staticmethod(get_index_key)
6695 __swig_getmethods__[
"get_index_key"] =
lambda x: get_index_key
6696 def get_residue_type_key():
6697 """get_residue_type_key() -> IntKey"""
6698 return _IMP_atom.Residue_get_residue_type_key()
6700 if _newclass:get_residue_type_key = staticmethod(get_residue_type_key)
6701 __swig_getmethods__[
"get_residue_type_key"] =
lambda x: get_residue_type_key
6702 def get_insertion_code_key():
6703 """get_insertion_code_key() -> IntKey"""
6704 return _IMP_atom.Residue_get_insertion_code_key()
6706 if _newclass:get_insertion_code_key = staticmethod(get_insertion_code_key)
6707 __swig_getmethods__[
"get_insertion_code_key"] =
lambda x: get_insertion_code_key
6708 def add_attribute(self, *args):
6710 add_attribute(Residue self, FloatKey k, IMP::Float v, bool opt)
6711 add_attribute(Residue self, FloatKey a0, IMP::Float a1)
6712 add_attribute(Residue self, IntKey a0, IMP::Int a1)
6713 add_attribute(Residue self, StringKey a0, IMP::String a1)
6714 add_attribute(Residue self, ParticleIndexKey a0, Particle a1)
6715 add_attribute(Residue self, ObjectKey a0, IMP::Object * a1)
6717 return _IMP_atom.Residue_add_attribute(self, *args)
6719 def get_value(self, *args):
6721 get_value(Residue self, FloatKey a0) -> IMP::Float
6722 get_value(Residue self, IntKey a0) -> IMP::Int
6723 get_value(Residue self, StringKey a0) -> IMP::String
6724 get_value(Residue self, ParticleIndexKey a0) -> Particle
6725 get_value(Residue self, ObjectKey a0) -> IMP::Object *
6727 return _IMP_atom.Residue_get_value(self, *args)
6729 def set_value(self, *args):
6731 set_value(Residue self, FloatKey a0, IMP::Float a1)
6732 set_value(Residue self, IntKey a0, IMP::Int a1)
6733 set_value(Residue self, StringKey a0, IMP::String a1)
6734 set_value(Residue self, ParticleIndexKey a0, Particle a1)
6735 set_value(Residue self, ObjectKey a0, IMP::Object * a1)
6737 return _IMP_atom.Residue_set_value(self, *args)
6739 def remove_attribute(self, *args):
6741 remove_attribute(Residue self, FloatKey a0)
6742 remove_attribute(Residue self, IntKey a0)
6743 remove_attribute(Residue self, StringKey a0)
6744 remove_attribute(Residue self, ParticleIndexKey a0)
6745 remove_attribute(Residue self, ObjectKey a0)
6747 return _IMP_atom.Residue_remove_attribute(self, *args)
6749 def has_attribute(self, *args):
6751 has_attribute(Residue self, FloatKey a0) -> bool
6752 has_attribute(Residue self, IntKey a0) -> bool
6753 has_attribute(Residue self, StringKey a0) -> bool
6754 has_attribute(Residue self, ParticleIndexKey a0) -> bool
6755 has_attribute(Residue self, ObjectKey a0) -> bool
6757 return _IMP_atom.Residue_has_attribute(self, *args)
6759 def get_derivative(self, *args):
6760 """get_derivative(Residue self, FloatKey a0) -> double"""
6761 return _IMP_atom.Residue_get_derivative(self, *args)
6764 """get_name(Residue self) -> std::string"""
6765 return _IMP_atom.Residue_get_name(self)
6767 def clear_caches(self):
6768 """clear_caches(Residue self)"""
6769 return _IMP_atom.Residue_clear_caches(self)
6771 def set_name(self, *args):
6772 """set_name(Residue self, std::string a0)"""
6773 return _IMP_atom.Residue_set_name(self, *args)
6776 """set_check_level(Residue self, IMP::base::CheckLevel a0)"""
6777 return _IMP_atom.Residue_set_check_level(self, *args)
6779 def add_to_derivative(self, *args):
6780 """add_to_derivative(Residue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6781 return _IMP_atom.Residue_add_to_derivative(self, *args)
6783 def set_is_optimized(self, *args):
6784 """set_is_optimized(Residue self, FloatKey a0, bool a1)"""
6785 return _IMP_atom.Residue_set_is_optimized(self, *args)
6787 def get_is_optimized(self, *args):
6788 """get_is_optimized(Residue self, FloatKey a0) -> bool"""
6789 return _IMP_atom.Residue_get_is_optimized(self, *args)
6792 """get_check_level(Residue self) -> IMP::base::CheckLevel"""
6793 return _IMP_atom.Residue_get_check_level(self)
6795 def __eq__(self, *args):
6797 __eq__(Residue self, Residue o) -> bool
6798 __eq__(Residue self, Particle d) -> bool
6800 return _IMP_atom.Residue___eq__(self, *args)
6802 def __ne__(self, *args):
6804 __ne__(Residue self, Residue o) -> bool
6805 __ne__(Residue self, Particle d) -> bool
6807 return _IMP_atom.Residue___ne__(self, *args)
6809 def __le__(self, *args):
6811 __le__(Residue self, Residue o) -> bool
6812 __le__(Residue self, Particle d) -> bool
6814 return _IMP_atom.Residue___le__(self, *args)
6816 def __lt__(self, *args):
6818 __lt__(Residue self, Residue o) -> bool
6819 __lt__(Residue self, Particle d) -> bool
6821 return _IMP_atom.Residue___lt__(self, *args)
6823 def __ge__(self, *args):
6825 __ge__(Residue self, Residue o) -> bool
6826 __ge__(Residue self, Particle d) -> bool
6828 return _IMP_atom.Residue___ge__(self, *args)
6830 def __gt__(self, *args):
6832 __gt__(Residue self, Residue o) -> bool
6833 __gt__(Residue self, Particle d) -> bool
6835 return _IMP_atom.Residue___gt__(self, *args)
6838 """__str__(Residue self) -> std::string"""
6839 return _IMP_atom.Residue___str__(self)
6842 """__repr__(Residue self) -> std::string"""
6843 return _IMP_atom.Residue___repr__(self)
6845 __swig_destroy__ = _IMP_atom.delete_Residue
6846 __del__ =
lambda self :
None;
6847 Residue_swigregister = _IMP_atom.Residue_swigregister
6848 Residue_swigregister(Residue)
6885 def Residue_decorate_particle(*args):
6886 """Residue_decorate_particle(Particle p) -> Residue"""
6887 return _IMP_atom.Residue_decorate_particle(*args)
6889 def Residue_setup_particle(*args):
6891 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t=UNK, int index=-1, int insertion_code=32) -> Residue
6892 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t=UNK, int index=-1) -> Residue
6893 setup_particle(Model m, IMP::kernel::ParticleIndex pi, ResidueType t=UNK) -> Residue
6894 setup_particle(Model m, IMP::kernel::ParticleIndex pi) -> Residue
6895 setup_particle(Particle p, ResidueType t=UNK, int index=-1, int insertion_code=32) -> Residue
6896 setup_particle(Particle p, ResidueType t=UNK, int index=-1) -> Residue
6897 setup_particle(Particle p, ResidueType t=UNK) -> Residue
6898 setup_particle(Particle p) -> Residue
6899 Residue_setup_particle(Particle p, Residue o) -> Residue
6901 return _IMP_atom.Residue_setup_particle(*args)
6903 def Residue_particle_is_instance(*args):
6904 """Residue_particle_is_instance(Particle p) -> bool"""
6905 return _IMP_atom.Residue_particle_is_instance(*args)
6907 def Residue_get_index_key():
6908 """Residue_get_index_key() -> IntKey"""
6909 return _IMP_atom.Residue_get_index_key()
6911 def Residue_get_residue_type_key():
6912 """Residue_get_residue_type_key() -> IntKey"""
6913 return _IMP_atom.Residue_get_residue_type_key()
6915 def Residue_get_insertion_code_key():
6916 """Residue_get_insertion_code_key() -> IntKey"""
6917 return _IMP_atom.Residue_get_insertion_code_key()
6921 """get_next_residue(Residue rd) -> Hierarchy"""
6922 return _IMP_atom.get_next_residue(*args)
6925 """get_previous_residue(Residue rd) -> Hierarchy"""
6926 return _IMP_atom.get_previous_residue(*args)
6929 """get_one_letter_code(ResidueType c) -> char"""
6930 return _IMP_atom.get_one_letter_code(*args)
6933 """get_phi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
6934 return _IMP_atom.get_phi_dihedral_atoms(*args)
6937 """get_psi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
6938 return _IMP_atom.get_psi_dihedral_atoms(*args)
6939 class Molecule(Hierarchy):
6940 """Proxy of C++ IMP::atom::Molecule class"""
6941 __swig_setmethods__ = {}
6942 for _s
in [Hierarchy]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
6943 __setattr__ =
lambda self, name, value: _swig_setattr(self, Molecule, name, value)
6944 __swig_getmethods__ = {}
6945 for _s
in [Hierarchy]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
6946 __getattr__ =
lambda self, name: _swig_getattr(self, Molecule, name)
6947 def __init__(self, *args):
6949 __init__(IMP::atom::Molecule self) -> Molecule
6950 __init__(IMP::atom::Molecule self, Model m, IMP::kernel::ParticleIndex id) -> Molecule
6951 __init__(IMP::atom::Molecule self, Particle p) -> Molecule
6953 this = _IMP_atom.new_Molecule(*args)
6954 try: self.this.append(this)
6955 except: self.this = this
6956 def decorate_particle(*args):
6957 """decorate_particle(Particle p) -> Molecule"""
6958 return _IMP_atom.Molecule_decorate_particle(*args)
6960 if _newclass:decorate_particle = staticmethod(decorate_particle)
6961 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
6962 def show(self, *args):
6964 show(Molecule self, _ostream out=std::cout)
6967 return _IMP_atom.Molecule_show(self, *args)
6969 def setup_particle(*args):
6971 setup_particle(Particle p) -> Molecule
6972 setup_particle(Particle p, Molecule arg2) -> Molecule
6974 return _IMP_atom.Molecule_setup_particle(*args)
6976 if _newclass:setup_particle = staticmethod(setup_particle)
6977 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
6978 def particle_is_instance(*args):
6979 """particle_is_instance(Particle p) -> bool"""
6980 return _IMP_atom.Molecule_particle_is_instance(*args)
6982 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
6983 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
6984 def add_attribute(self, *args):
6986 add_attribute(Molecule self, FloatKey k, IMP::Float v, bool opt)
6987 add_attribute(Molecule self, FloatKey a0, IMP::Float a1)
6988 add_attribute(Molecule self, IntKey a0, IMP::Int a1)
6989 add_attribute(Molecule self, StringKey a0, IMP::String a1)
6990 add_attribute(Molecule self, ParticleIndexKey a0, Particle a1)
6991 add_attribute(Molecule self, ObjectKey a0, IMP::Object * a1)
6993 return _IMP_atom.Molecule_add_attribute(self, *args)
6995 def get_value(self, *args):
6997 get_value(Molecule self, FloatKey a0) -> IMP::Float
6998 get_value(Molecule self, IntKey a0) -> IMP::Int
6999 get_value(Molecule self, StringKey a0) -> IMP::String
7000 get_value(Molecule self, ParticleIndexKey a0) -> Particle
7001 get_value(Molecule self, ObjectKey a0) -> IMP::Object *
7003 return _IMP_atom.Molecule_get_value(self, *args)
7005 def set_value(self, *args):
7007 set_value(Molecule self, FloatKey a0, IMP::Float a1)
7008 set_value(Molecule self, IntKey a0, IMP::Int a1)
7009 set_value(Molecule self, StringKey a0, IMP::String a1)
7010 set_value(Molecule self, ParticleIndexKey a0, Particle a1)
7011 set_value(Molecule self, ObjectKey a0, IMP::Object * a1)
7013 return _IMP_atom.Molecule_set_value(self, *args)
7015 def remove_attribute(self, *args):
7017 remove_attribute(Molecule self, FloatKey a0)
7018 remove_attribute(Molecule self, IntKey a0)
7019 remove_attribute(Molecule self, StringKey a0)
7020 remove_attribute(Molecule self, ParticleIndexKey a0)
7021 remove_attribute(Molecule self, ObjectKey a0)
7023 return _IMP_atom.Molecule_remove_attribute(self, *args)
7025 def has_attribute(self, *args):
7027 has_attribute(Molecule self, FloatKey a0) -> bool
7028 has_attribute(Molecule self, IntKey a0) -> bool
7029 has_attribute(Molecule self, StringKey a0) -> bool
7030 has_attribute(Molecule self, ParticleIndexKey a0) -> bool
7031 has_attribute(Molecule self, ObjectKey a0) -> bool
7033 return _IMP_atom.Molecule_has_attribute(self, *args)
7035 def get_derivative(self, *args):
7036 """get_derivative(Molecule self, FloatKey a0) -> double"""
7037 return _IMP_atom.Molecule_get_derivative(self, *args)
7040 """get_name(Molecule self) -> std::string"""
7041 return _IMP_atom.Molecule_get_name(self)
7043 def clear_caches(self):
7044 """clear_caches(Molecule self)"""
7045 return _IMP_atom.Molecule_clear_caches(self)
7047 def set_name(self, *args):
7048 """set_name(Molecule self, std::string a0)"""
7049 return _IMP_atom.Molecule_set_name(self, *args)
7052 """set_check_level(Molecule self, IMP::base::CheckLevel a0)"""
7053 return _IMP_atom.Molecule_set_check_level(self, *args)
7055 def add_to_derivative(self, *args):
7056 """add_to_derivative(Molecule self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7057 return _IMP_atom.Molecule_add_to_derivative(self, *args)
7059 def set_is_optimized(self, *args):
7060 """set_is_optimized(Molecule self, FloatKey a0, bool a1)"""
7061 return _IMP_atom.Molecule_set_is_optimized(self, *args)
7063 def get_is_optimized(self, *args):
7064 """get_is_optimized(Molecule self, FloatKey a0) -> bool"""
7065 return _IMP_atom.Molecule_get_is_optimized(self, *args)
7068 """get_check_level(Molecule self) -> IMP::base::CheckLevel"""
7069 return _IMP_atom.Molecule_get_check_level(self)
7071 def __eq__(self, *args):
7073 __eq__(Molecule self, Molecule o) -> bool
7074 __eq__(Molecule self, Particle d) -> bool
7076 return _IMP_atom.Molecule___eq__(self, *args)
7078 def __ne__(self, *args):
7080 __ne__(Molecule self, Molecule o) -> bool
7081 __ne__(Molecule self, Particle d) -> bool
7083 return _IMP_atom.Molecule___ne__(self, *args)
7085 def __le__(self, *args):
7087 __le__(Molecule self, Molecule o) -> bool
7088 __le__(Molecule self, Particle d) -> bool
7090 return _IMP_atom.Molecule___le__(self, *args)
7092 def __lt__(self, *args):
7094 __lt__(Molecule self, Molecule o) -> bool
7095 __lt__(Molecule self, Particle d) -> bool
7097 return _IMP_atom.Molecule___lt__(self, *args)
7099 def __ge__(self, *args):
7101 __ge__(Molecule self, Molecule o) -> bool
7102 __ge__(Molecule self, Particle d) -> bool
7104 return _IMP_atom.Molecule___ge__(self, *args)
7106 def __gt__(self, *args):
7108 __gt__(Molecule self, Molecule o) -> bool
7109 __gt__(Molecule self, Particle d) -> bool
7111 return _IMP_atom.Molecule___gt__(self, *args)
7114 """__str__(Molecule self) -> std::string"""
7115 return _IMP_atom.Molecule___str__(self)
7118 """__repr__(Molecule self) -> std::string"""
7119 return _IMP_atom.Molecule___repr__(self)
7121 __swig_destroy__ = _IMP_atom.delete_Molecule
7122 __del__ =
lambda self :
None;
7123 Molecule_swigregister = _IMP_atom.Molecule_swigregister
7124 Molecule_swigregister(Molecule)
7126 def Molecule_decorate_particle(*args):
7127 """Molecule_decorate_particle(Particle p) -> Molecule"""
7128 return _IMP_atom.Molecule_decorate_particle(*args)
7130 def Molecule_setup_particle(*args):
7132 setup_particle(Particle p) -> Molecule
7133 Molecule_setup_particle(Particle p, Molecule arg2) -> Molecule
7135 return _IMP_atom.Molecule_setup_particle(*args)
7137 def Molecule_particle_is_instance(*args):
7138 """Molecule_particle_is_instance(Particle p) -> bool"""
7139 return _IMP_atom.Molecule_particle_is_instance(*args)
7141 class Copy(Molecule):
7142 """Proxy of C++ IMP::atom::Copy class"""
7143 __swig_setmethods__ = {}
7144 for _s
in [Molecule]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
7145 __setattr__ =
lambda self, name, value: _swig_setattr(self, Copy, name, value)
7146 __swig_getmethods__ = {}
7147 for _s
in [Molecule]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
7148 __getattr__ =
lambda self, name: _swig_getattr(self, Copy, name)
7149 def get_copy_index_key():
7150 """get_copy_index_key() -> IntKey"""
7151 return _IMP_atom.Copy_get_copy_index_key()
7153 if _newclass:get_copy_index_key = staticmethod(get_copy_index_key)
7154 __swig_getmethods__[
"get_copy_index_key"] =
lambda x: get_copy_index_key
7155 def __init__(self, *args):
7157 __init__(IMP::atom::Copy self) -> Copy
7158 __init__(IMP::atom::Copy self, Model m, IMP::kernel::ParticleIndex id) -> Copy
7159 __init__(IMP::atom::Copy self, Particle p) -> Copy
7161 this = _IMP_atom.new_Copy(*args)
7162 try: self.this.append(this)
7163 except: self.this = this
7164 def decorate_particle(*args):
7165 """decorate_particle(Particle p) -> Copy"""
7166 return _IMP_atom.Copy_decorate_particle(*args)
7168 if _newclass:decorate_particle = staticmethod(decorate_particle)
7169 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
7170 def show(self, *args):
7172 show(Copy self, _ostream out=std::cout)
7175 return _IMP_atom.Copy_show(self, *args)
7177 def setup_particle(*args):
7178 """setup_particle(Particle p, int number) -> Copy"""
7179 return _IMP_atom.Copy_setup_particle(*args)
7181 if _newclass:setup_particle = staticmethod(setup_particle)
7182 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
7183 def particle_is_instance(*args):
7184 """particle_is_instance(Particle p) -> bool"""
7185 return _IMP_atom.Copy_particle_is_instance(*args)
7187 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
7188 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
7189 def get_copy_index(self):
7190 """get_copy_index(Copy self) -> int"""
7191 return _IMP_atom.Copy_get_copy_index(self)
7193 def add_attribute(self, *args):
7195 add_attribute(Copy self, FloatKey k, IMP::Float v, bool opt)
7196 add_attribute(Copy self, FloatKey a0, IMP::Float a1)
7197 add_attribute(Copy self, IntKey a0, IMP::Int a1)
7198 add_attribute(Copy self, StringKey a0, IMP::String a1)
7199 add_attribute(Copy self, ParticleIndexKey a0, Particle a1)
7200 add_attribute(Copy self, ObjectKey a0, IMP::Object * a1)
7202 return _IMP_atom.Copy_add_attribute(self, *args)
7204 def get_value(self, *args):
7206 get_value(Copy self, FloatKey a0) -> IMP::Float
7207 get_value(Copy self, IntKey a0) -> IMP::Int
7208 get_value(Copy self, StringKey a0) -> IMP::String
7209 get_value(Copy self, ParticleIndexKey a0) -> Particle
7210 get_value(Copy self, ObjectKey a0) -> IMP::Object *
7212 return _IMP_atom.Copy_get_value(self, *args)
7214 def set_value(self, *args):
7216 set_value(Copy self, FloatKey a0, IMP::Float a1)
7217 set_value(Copy self, IntKey a0, IMP::Int a1)
7218 set_value(Copy self, StringKey a0, IMP::String a1)
7219 set_value(Copy self, ParticleIndexKey a0, Particle a1)
7220 set_value(Copy self, ObjectKey a0, IMP::Object * a1)
7222 return _IMP_atom.Copy_set_value(self, *args)
7224 def remove_attribute(self, *args):
7226 remove_attribute(Copy self, FloatKey a0)
7227 remove_attribute(Copy self, IntKey a0)
7228 remove_attribute(Copy self, StringKey a0)
7229 remove_attribute(Copy self, ParticleIndexKey a0)
7230 remove_attribute(Copy self, ObjectKey a0)
7232 return _IMP_atom.Copy_remove_attribute(self, *args)
7234 def has_attribute(self, *args):
7236 has_attribute(Copy self, FloatKey a0) -> bool
7237 has_attribute(Copy self, IntKey a0) -> bool
7238 has_attribute(Copy self, StringKey a0) -> bool
7239 has_attribute(Copy self, ParticleIndexKey a0) -> bool
7240 has_attribute(Copy self, ObjectKey a0) -> bool
7242 return _IMP_atom.Copy_has_attribute(self, *args)
7244 def get_derivative(self, *args):
7245 """get_derivative(Copy self, FloatKey a0) -> double"""
7246 return _IMP_atom.Copy_get_derivative(self, *args)
7249 """get_name(Copy self) -> std::string"""
7250 return _IMP_atom.Copy_get_name(self)
7252 def clear_caches(self):
7253 """clear_caches(Copy self)"""
7254 return _IMP_atom.Copy_clear_caches(self)
7256 def set_name(self, *args):
7257 """set_name(Copy self, std::string a0)"""
7258 return _IMP_atom.Copy_set_name(self, *args)
7261 """set_check_level(Copy self, IMP::base::CheckLevel a0)"""
7262 return _IMP_atom.Copy_set_check_level(self, *args)
7264 def add_to_derivative(self, *args):
7265 """add_to_derivative(Copy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7266 return _IMP_atom.Copy_add_to_derivative(self, *args)
7268 def set_is_optimized(self, *args):
7269 """set_is_optimized(Copy self, FloatKey a0, bool a1)"""
7270 return _IMP_atom.Copy_set_is_optimized(self, *args)
7272 def get_is_optimized(self, *args):
7273 """get_is_optimized(Copy self, FloatKey a0) -> bool"""
7274 return _IMP_atom.Copy_get_is_optimized(self, *args)
7277 """get_check_level(Copy self) -> IMP::base::CheckLevel"""
7278 return _IMP_atom.Copy_get_check_level(self)
7280 def __eq__(self, *args):
7282 __eq__(Copy self, Copy o) -> bool
7283 __eq__(Copy self, Particle d) -> bool
7285 return _IMP_atom.Copy___eq__(self, *args)
7287 def __ne__(self, *args):
7289 __ne__(Copy self, Copy o) -> bool
7290 __ne__(Copy self, Particle d) -> bool
7292 return _IMP_atom.Copy___ne__(self, *args)
7294 def __le__(self, *args):
7296 __le__(Copy self, Copy o) -> bool
7297 __le__(Copy self, Particle d) -> bool
7299 return _IMP_atom.Copy___le__(self, *args)
7301 def __lt__(self, *args):
7303 __lt__(Copy self, Copy o) -> bool
7304 __lt__(Copy self, Particle d) -> bool
7306 return _IMP_atom.Copy___lt__(self, *args)
7308 def __ge__(self, *args):
7310 __ge__(Copy self, Copy o) -> bool
7311 __ge__(Copy self, Particle d) -> bool
7313 return _IMP_atom.Copy___ge__(self, *args)
7315 def __gt__(self, *args):
7317 __gt__(Copy self, Copy o) -> bool
7318 __gt__(Copy self, Particle d) -> bool
7320 return _IMP_atom.Copy___gt__(self, *args)
7323 """__str__(Copy self) -> std::string"""
7324 return _IMP_atom.Copy___str__(self)
7327 """__repr__(Copy self) -> std::string"""
7328 return _IMP_atom.Copy___repr__(self)
7330 __swig_destroy__ = _IMP_atom.delete_Copy
7331 __del__ =
lambda self :
None;
7332 Copy_swigregister = _IMP_atom.Copy_swigregister
7333 Copy_swigregister(Copy)
7335 def Copy_get_copy_index_key():
7336 """Copy_get_copy_index_key() -> IntKey"""
7337 return _IMP_atom.Copy_get_copy_index_key()
7339 def Copy_decorate_particle(*args):
7340 """Copy_decorate_particle(Particle p) -> Copy"""
7341 return _IMP_atom.Copy_decorate_particle(*args)
7343 def Copy_setup_particle(*args):
7344 """Copy_setup_particle(Particle p, int number) -> Copy"""
7345 return _IMP_atom.Copy_setup_particle(*args)
7347 def Copy_particle_is_instance(*args):
7348 """Copy_particle_is_instance(Particle p) -> bool"""
7349 return _IMP_atom.Copy_particle_is_instance(*args)
7352 def __lshift__(*args):
7354 __lshift__(_ostream out, Bonded n) -> _ostream
7355 __lshift__(_ostream out, Bond n) -> _ostream
7356 __lshift__(_ostream out, Hierarchy n) -> _ostream
7357 __lshift__(_ostream out, Angle n) -> _ostream
7358 __lshift__(_ostream out, Dihedral n) -> _ostream
7359 __lshift__(_ostream out, Diffusion n) -> _ostream
7360 __lshift__(_ostream out, RigidBodyDiffusion n) -> _ostream
7361 __lshift__(_ostream out, Chain n) -> _ostream
7362 __lshift__(_ostream out, Charged n) -> _ostream
7363 __lshift__(_ostream out, Domain n) -> _ostream
7364 __lshift__(_ostream out, LennardJones n) -> _ostream
7365 __lshift__(_ostream out, Fragment n) -> _ostream
7366 __lshift__(_ostream out, SecondaryStructureResidue n) -> _ostream
7367 __lshift__(_ostream out, Atom n) -> _ostream
7368 __lshift__(_ostream out, Residue n) -> _ostream
7369 __lshift__(_ostream out, Molecule n) -> _ostream
7370 __lshift__(_ostream out, Copy n) -> _ostream
7372 return _IMP_atom.__lshift__(*args)
7373 class Selection(IMP.base._InputAdaptor):
7374 """Proxy of C++ IMP::atom::Selection class"""
7375 __swig_setmethods__ = {}
7376 for _s
in [IMP.base._InputAdaptor]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
7377 __setattr__ =
lambda self, name, value: _swig_setattr(self, Selection, name, value)
7378 __swig_getmethods__ = {}
7379 for _s
in [IMP.base._InputAdaptor]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
7380 __getattr__ =
lambda self, name: _swig_getattr(self, Selection, name)
7381 NONE = _IMP_atom.Selection_NONE
7382 C = _IMP_atom.Selection_C
7383 N = _IMP_atom.Selection_N
7384 def __init__(self, *args):
7386 __init__(IMP::atom::Selection self) -> Selection
7387 __init__(IMP::atom::Selection self, Hierarchy h) -> Selection
7388 __init__(IMP::atom::Selection self, Particle h) -> Selection
7389 __init__(IMP::atom::Selection self, Model m, IMP::kernel::ParticleIndexes const & pis) -> Selection
7390 __init__(IMP::atom::Selection self, IMP::kernel::ParticlesTemp const & h) -> Selection
7392 this = _IMP_atom.new_Selection(*args)
7393 try: self.this.append(this)
7394 except: self.this = this
7395 def get_hierarchies(self):
7396 """get_hierarchies(Selection self) -> IMP::atom::Hierarchies"""
7397 return _IMP_atom.Selection_get_hierarchies(self)
7399 def set_molecules(self, *args):
7400 """set_molecules(Selection self, IMP::Strings mols)"""
7401 return _IMP_atom.Selection_set_molecules(self, *args)
7403 def set_target_radius(self, *args):
7404 """set_target_radius(Selection self, double r)"""
7405 return _IMP_atom.Selection_set_target_radius(self, *args)
7407 def set_terminus(self, *args):
7408 """set_terminus(Selection self, IMP::atom::Selection::Terminus t)"""
7409 return _IMP_atom.Selection_set_terminus(self, *args)
7411 def set_chains(self, *args):
7412 """set_chains(Selection self, std::string chains)"""
7413 return _IMP_atom.Selection_set_chains(self, *args)
7415 def set_residue_indexes(self, *args):
7416 """set_residue_indexes(Selection self, IMP::Ints indexes)"""
7417 return _IMP_atom.Selection_set_residue_indexes(self, *args)
7419 def set_atom_types(self, *args):
7420 """set_atom_types(Selection self, IMP::atom::AtomTypes types)"""
7421 return _IMP_atom.Selection_set_atom_types(self, *args)
7423 def set_residue_types(self, *args):
7424 """set_residue_types(Selection self, IMP::atom::ResidueTypes types)"""
7425 return _IMP_atom.Selection_set_residue_types(self, *args)
7427 def set_domains(self, *args):
7428 """set_domains(Selection self, IMP::Strings names)"""
7429 return _IMP_atom.Selection_set_domains(self, *args)
7431 def set_molecule(self, *args):
7432 """set_molecule(Selection self, std::string mol)"""
7433 return _IMP_atom.Selection_set_molecule(self, *args)
7435 def set_chain(self, *args):
7436 """set_chain(Selection self, char c)"""
7437 return _IMP_atom.Selection_set_chain(self, *args)
7439 def set_residue_index(self, *args):
7440 """set_residue_index(Selection self, int i)"""
7441 return _IMP_atom.Selection_set_residue_index(self, *args)
7443 def set_atom_type(self, *args):
7444 """set_atom_type(Selection self, AtomType types)"""
7445 return _IMP_atom.Selection_set_atom_type(self, *args)
7447 def set_residue_type(self, *args):
7448 """set_residue_type(Selection self, ResidueType type)"""
7449 return _IMP_atom.Selection_set_residue_type(self, *args)
7451 def set_domain(self, *args):
7452 """set_domain(Selection self, std::string name)"""
7453 return _IMP_atom.Selection_set_domain(self, *args)
7455 def set_copy_index(self, *args):
7456 """set_copy_index(Selection self, unsigned int copy)"""
7457 return _IMP_atom.Selection_set_copy_index(self, *args)
7459 def set_copy_indexes(self, *args):
7460 """set_copy_indexes(Selection self, IMP::Ints const & copies)"""
7461 return _IMP_atom.Selection_set_copy_indexes(self, *args)
7463 def set_particle_type(self, *args):
7464 """set_particle_type(Selection self, ParticleType t)"""
7465 return _IMP_atom.Selection_set_particle_type(self, *args)
7467 def set_particle_types(self, *args):
7468 """set_particle_types(Selection self, IMP::core::ParticleTypes t)"""
7469 return _IMP_atom.Selection_set_particle_types(self, *args)
7471 def set_hierarchy_types(self, *args):
7472 """set_hierarchy_types(Selection self, IMP::Ints const & types)"""
7473 return _IMP_atom.Selection_set_hierarchy_types(self, *args)
7475 def get_selected_particles(self):
7476 """get_selected_particles(Selection self) -> IMP::kernel::ParticlesTemp"""
7477 return _IMP_atom.Selection_get_selected_particles(self)
7479 def show(self, *args):
7481 show(Selection self, _ostream out=std::cout)
7482 show(Selection self)
7484 return _IMP_atom.Selection_show(self, *args)
7487 """__str__(Selection self) -> std::string"""
7488 return _IMP_atom.Selection___str__(self)
7491 """__repr__(Selection self) -> std::string"""
7492 return _IMP_atom.Selection___repr__(self)
7494 def __init__(self, hierarchy=None,
7497 residue_indexes=
None,
7511 particle_types=
None,
7512 hierarchy_types=
None,
7516 this = _IMP_atom.new_Selection(hierarchy)
7517 try: self.this.append(this)
7518 except: self.this = this
7520 this = _IMP_atom.new_Selection(hierarchies)
7521 try: self.this.append(this)
7522 except: self.this = this
7525 if not residue_indexes:
7531 if not residue_types:
7536 molecules.append(molecule)
7538 residue_indexes.append(residue_index)
7540 chains.append(chain)
7542 atom_types.append(atom_type)
7544 residue_types.append(residue_type)
7546 domains.append(domain)
7548 self.set_terminus(terminus)
7549 if not copy_indexes:
7552 copy_indexes.append(copy_index)
7553 if not particle_types:
7556 particle_types.append(particle_type)
7557 if not hierarchy_types:
7560 for ri
in residue_indexes:
7561 if type(ri) == type(()):
7562 presidue_indexes= presidue_indexes+ range(ri[0], ri[1])
7564 presidue_indexes.append(ri)
7565 self.set_molecules(molecules);
7566 self.set_chains(
"".join(chains));
7567 self.set_residue_indexes(presidue_indexes);
7568 self.set_atom_types(atom_types);
7569 self.set_residue_types(residue_types);
7570 self.set_domains(domains);
7571 self.set_target_radius(target_radius);
7572 self.set_copy_indexes(copy_indexes)
7573 self.set_particle_types(particle_types)
7574 self.set_hierarchy_types(hierarchy_types)
7576 __swig_destroy__ = _IMP_atom.delete_Selection
7577 __del__ =
lambda self :
None;
7578 Selection_swigregister = _IMP_atom.Selection_swigregister
7579 Selection_swigregister(Selection)
7584 create_distance_restraint(Selection n0, Selection n1, double x0, double k, std::string name="Distance%1%") -> Restraint
7585 create_distance_restraint(Selection n0, Selection n1, double x0, double k) -> Restraint
7587 return _IMP_atom.create_distance_restraint(*args)
7591 create_connectivity_restraint(IMP::atom::Selections const & s, double k, std::string name="Connectivity%1%") -> Restraint
7592 create_connectivity_restraint(IMP::atom::Selections const & s, double k) -> Restraint
7593 create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k, std::string name="Connectivity%1%") -> Restraint
7594 create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k) -> Restraint
7596 return _IMP_atom.create_connectivity_restraint(*args)
7600 create_internal_connectivity_restraint(Selection s, double k, std::string name="Connectivity%1%") -> Restraint
7601 create_internal_connectivity_restraint(Selection s, double k) -> Restraint
7602 create_internal_connectivity_restraint(Selection s, double x0, double k, std::string name="Connectivity%1%") -> Restraint
7603 create_internal_connectivity_restraint(Selection s, double x0, double k) -> Restraint
7605 return _IMP_atom.create_internal_connectivity_restraint(*args)
7609 create_cover(Selection s, std::string name=std::string()) -> XYZR
7610 create_cover(Selection s) -> XYZR
7612 return _IMP_atom.create_cover(*args)
7615 """get_mass(Selection s) -> double"""
7616 return _IMP_atom.get_mass(*args)
7619 """get_volume(Selection s) -> double"""
7620 return _IMP_atom.get_volume(*args)
7623 """get_surface_area(Selection s) -> double"""
7624 return _IMP_atom.get_surface_area(*args)
7628 get_leaves(Hierarchy h) -> IMP::atom::Hierarchies
7629 get_leaves(IMP::atom::Hierarchies const & h) -> IMP::atom::Hierarchies
7630 get_leaves(Selection h) -> IMP::atom::Hierarchies
7632 return _IMP_atom.get_leaves(*args)
7634 """Proxy of C++ IMP::atom::SelectionGeometry class"""
7635 __swig_setmethods__ = {}
7636 for _s
in [
IMP.display.Geometry]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
7637 __setattr__ =
lambda self, name, value: _swig_setattr(self, SelectionGeometry, name, value)
7638 __swig_getmethods__ = {}
7639 for _s
in [
IMP.display.Geometry]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
7640 __getattr__ =
lambda self, name: _swig_getattr(self, SelectionGeometry, name)
7641 def __init__(self, *args):
7643 __init__(IMP::atom::SelectionGeometry self, Selection d, std::string name="Selection") -> SelectionGeometry
7644 __init__(IMP::atom::SelectionGeometry self, Selection d) -> SelectionGeometry
7646 this = _IMP_atom.new_SelectionGeometry(*args)
7647 try: self.this.append(this)
7648 except: self.this = this
7649 def get_version_info(self):
7650 """get_version_info(SelectionGeometry self) -> VersionInfo"""
7651 return _IMP_atom.SelectionGeometry_get_version_info(self)
7653 __swig_destroy__ = _IMP_atom.delete_SelectionGeometry
7654 __del__ =
lambda self :
None;
7656 """__str__(SelectionGeometry self) -> std::string"""
7657 return _IMP_atom.SelectionGeometry___str__(self)
7660 """__repr__(SelectionGeometry self) -> std::string"""
7661 return _IMP_atom.SelectionGeometry___repr__(self)
7664 return _object_cast_to_SelectionGeometry(o)
7665 get_from = staticmethod(get_from)
7667 SelectionGeometry_swigregister = _IMP_atom.SelectionGeometry_swigregister
7668 SelectionGeometry_swigregister(SelectionGeometry)
7673 get_rmsd(Selection s0, Selection s1, Transformation3D tr_for_second=IMP::algebra::get_identity_transformation_3d()) -> double
7674 get_rmsd(Selection s0, Selection s1) -> double
7676 return _IMP_atom.get_rmsd(*args)
7679 """get_placement_score(IMP::core::XYZs const & source, IMP::core::XYZs const & target) -> IMP::FloatPair"""
7680 return _IMP_atom.get_placement_score(*args)
7684 get_component_placement_score(IMP::core::XYZs const & ref1, IMP::core::XYZs const & ref2, IMP::core::XYZs const & mdl1,
7685 IMP::core::XYZs const & mdl2) -> IMP::FloatPair
7687 return _IMP_atom.get_component_placement_score(*args)
7691 get_pairwise_rmsd_score(IMP::core::XYZs const & ref1, IMP::core::XYZs const & ref2, IMP::core::XYZs const & mdl1,
7692 IMP::core::XYZs const & mdl2) -> double
7694 return _IMP_atom.get_pairwise_rmsd_score(*args)
7698 get_radius_of_gyration(Selection s) -> double
7699 get_radius_of_gyration(IMP::kernel::ParticlesTemp const & ps) -> double
7701 return _IMP_atom.get_radius_of_gyration(*args)
7702 class RMSDCalculator(_object):
7703 """Proxy of C++ IMP::atom::RMSDCalculator class"""
7704 __swig_setmethods__ = {}
7705 __setattr__ =
lambda self, name, value: _swig_setattr(self, RMSDCalculator, name, value)
7706 __swig_getmethods__ = {}
7707 __getattr__ =
lambda self, name: _swig_getattr(self, RMSDCalculator, name)
7708 def __init__(self, *args):
7710 __init__(IMP::atom::RMSDCalculator self) -> RMSDCalculator
7711 __init__(IMP::atom::RMSDCalculator self, IMP::kernel::ParticlesTemp const & ps) -> RMSDCalculator
7713 this = _IMP_atom.new_RMSDCalculator(*args)
7714 try: self.this.append(this)
7715 except: self.this = this
7717 """get_rmsd(RMSDCalculator self, Transformation3D t1, Transformation3D t2) -> double"""
7718 return _IMP_atom.RMSDCalculator_get_rmsd(self, *args)
7720 def get_squared_rmsd(self, *args):
7721 """get_squared_rmsd(RMSDCalculator self, Transformation3D t1, Transformation3D t2) -> double"""
7722 return _IMP_atom.RMSDCalculator_get_squared_rmsd(self, *args)
7724 def show(self, *args):
7726 show(RMSDCalculator self, _ostream out=std::cout)
7727 show(RMSDCalculator self)
7729 return _IMP_atom.RMSDCalculator_show(self, *args)
7732 """__str__(RMSDCalculator self) -> std::string"""
7733 return _IMP_atom.RMSDCalculator___str__(self)
7736 """__repr__(RMSDCalculator self) -> std::string"""
7737 return _IMP_atom.RMSDCalculator___repr__(self)
7739 __swig_destroy__ = _IMP_atom.delete_RMSDCalculator
7740 __del__ =
lambda self :
None;
7741 RMSDCalculator_swigregister = _IMP_atom.RMSDCalculator_swigregister
7742 RMSDCalculator_swigregister(RMSDCalculator)
7745 """Proxy of C++ IMP::atom::ForceFieldParameters class"""
7746 __swig_setmethods__ = {}
7747 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
7748 __setattr__ =
lambda self, name, value: _swig_setattr(self, ForceFieldParameters, name, value)
7749 __swig_getmethods__ = {}
7750 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
7751 __getattr__ =
lambda self, name: _swig_getattr(self, ForceFieldParameters, name)
7752 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined - class is abstract")
7753 def get_radius(self, *args):
7754 """get_radius(ForceFieldParameters self, Atom atom) -> IMP::Float"""
7755 return _IMP_atom.ForceFieldParameters_get_radius(self, *args)
7757 def get_epsilon(self, *args):
7758 """get_epsilon(ForceFieldParameters self, Atom atom) -> IMP::Float"""
7759 return _IMP_atom.ForceFieldParameters_get_epsilon(self, *args)
7763 add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0, FloatKey radius_key=FloatKey("radius"))
7764 add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0)
7765 add_radii(ForceFieldParameters self, Hierarchy mhd)
7767 return _IMP_atom.ForceFieldParameters_add_radii(self, *args)
7769 def add_well_depths(self, *args):
7770 """add_well_depths(ForceFieldParameters self, Hierarchy mhd)"""
7771 return _IMP_atom.ForceFieldParameters_add_well_depths(self, *args)
7774 """add_bonds(ForceFieldParameters self, Hierarchy mhd)"""
7775 return _IMP_atom.ForceFieldParameters_add_bonds(self, *args)
7777 __swig_destroy__ = _IMP_atom.delete_ForceFieldParameters
7778 __del__ =
lambda self :
None;
7780 """__str__(ForceFieldParameters self) -> std::string"""
7781 return _IMP_atom.ForceFieldParameters___str__(self)
7784 """__repr__(ForceFieldParameters self) -> std::string"""
7785 return _IMP_atom.ForceFieldParameters___repr__(self)
7788 return _object_cast_to_ForceFieldParameters(o)
7789 get_from = staticmethod(get_from)
7791 ForceFieldParameters_swigregister = _IMP_atom.ForceFieldParameters_swigregister
7792 ForceFieldParameters_swigregister(ForceFieldParameters)
7794 class CHARMMAtomTopology(_object):
7795 """Proxy of C++ IMP::atom::CHARMMAtomTopology class"""
7796 __swig_setmethods__ = {}
7797 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMAtomTopology, name, value)
7798 __swig_getmethods__ = {}
7799 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMAtomTopology, name)
7800 def __init__(self, *args):
7802 __init__(IMP::atom::CHARMMAtomTopology self, std::string name) -> CHARMMAtomTopology
7803 __init__(IMP::atom::CHARMMAtomTopology self, std::string name, CHARMMAtomTopology other) -> CHARMMAtomTopology
7805 this = _IMP_atom.new_CHARMMAtomTopology(*args)
7806 try: self.this.append(this)
7807 except: self.this = this
7809 """get_name(CHARMMAtomTopology self) -> std::string"""
7810 return _IMP_atom.CHARMMAtomTopology_get_name(self)
7812 def get_charmm_type(self):
7813 """get_charmm_type(CHARMMAtomTopology self) -> std::string"""
7814 return _IMP_atom.CHARMMAtomTopology_get_charmm_type(self)
7816 def get_charge(self):
7817 """get_charge(CHARMMAtomTopology self) -> double"""
7818 return _IMP_atom.CHARMMAtomTopology_get_charge(self)
7820 def set_charmm_type(self, *args):
7821 """set_charmm_type(CHARMMAtomTopology self, std::string charmm_type)"""
7822 return _IMP_atom.CHARMMAtomTopology_set_charmm_type(self, *args)
7824 def set_charge(self, *args):
7825 """set_charge(CHARMMAtomTopology self, double charge)"""
7826 return _IMP_atom.CHARMMAtomTopology_set_charge(self, *args)
7828 def show(self, *args):
7830 show(CHARMMAtomTopology self, _ostream out=std::cout)
7831 show(CHARMMAtomTopology self)
7833 return _IMP_atom.CHARMMAtomTopology_show(self, *args)
7836 """__str__(CHARMMAtomTopology self) -> std::string"""
7837 return _IMP_atom.CHARMMAtomTopology___str__(self)
7840 """__repr__(CHARMMAtomTopology self) -> std::string"""
7841 return _IMP_atom.CHARMMAtomTopology___repr__(self)
7843 __swig_destroy__ = _IMP_atom.delete_CHARMMAtomTopology
7844 __del__ =
lambda self :
None;
7845 CHARMMAtomTopology_swigregister = _IMP_atom.CHARMMAtomTopology_swigregister
7846 CHARMMAtomTopology_swigregister(CHARMMAtomTopology)
7848 class CHARMMBondEndpoint(_object):
7849 """Proxy of C++ IMP::atom::CHARMMBondEndpoint class"""
7850 __swig_setmethods__ = {}
7851 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMBondEndpoint, name, value)
7852 __swig_getmethods__ = {}
7853 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMBondEndpoint, name)
7854 def __init__(self, *args):
7856 __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name, CHARMMResidueTopology residue=nullptr) -> CHARMMBondEndpoint
7857 __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name) -> CHARMMBondEndpoint
7859 this = _IMP_atom.new_CHARMMBondEndpoint(*args)
7860 try: self.this.append(this)
7861 except: self.this = this
7862 def get_atom_name(self):
7863 """get_atom_name(CHARMMBondEndpoint self) -> std::string"""
7864 return _IMP_atom.CHARMMBondEndpoint_get_atom_name(self)
7868 get_atom(CHARMMBondEndpoint self, CHARMMResidueTopology current_residue, CHARMMResidueTopology previous_residue, CHARMMResidueTopology next_residue,
7869 std::map< IMP::atom::CHARMMResidueTopology const *,IMP::atom::Hierarchy > const & resmap) -> Atom
7871 return _IMP_atom.CHARMMBondEndpoint_get_atom(self, *args)
7873 def show(self, *args):
7875 show(CHARMMBondEndpoint self, _ostream out=std::cout)
7876 show(CHARMMBondEndpoint self)
7878 return _IMP_atom.CHARMMBondEndpoint_show(self, *args)
7881 """__str__(CHARMMBondEndpoint self) -> std::string"""
7882 return _IMP_atom.CHARMMBondEndpoint___str__(self)
7885 """__repr__(CHARMMBondEndpoint self) -> std::string"""
7886 return _IMP_atom.CHARMMBondEndpoint___repr__(self)
7888 __swig_destroy__ = _IMP_atom.delete_CHARMMBondEndpoint
7889 __del__ =
lambda self :
None;
7890 CHARMMBondEndpoint_swigregister = _IMP_atom.CHARMMBondEndpoint_swigregister
7891 CHARMMBondEndpoint_swigregister(CHARMMBondEndpoint)
7893 class CHARMMDihedral(_object):
7894 """Proxy of C++ IMP::atom::CHARMMConnection<(4)> class"""
7895 __swig_setmethods__ = {}
7896 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMDihedral, name, value)
7897 __swig_getmethods__ = {}
7898 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMDihedral, name)
7899 __repr__ = _swig_repr
7900 def __init__(self, *args):
7901 """__init__(IMP::atom::CHARMMConnection<(4)> self, IMP::Strings const & atoms) -> CHARMMDihedral"""
7902 this = _IMP_atom.new_CHARMMDihedral(*args)
7903 try: self.this.append(this)
7904 except: self.this = this
7905 def get_endpoint(self, *args):
7906 """get_endpoint(CHARMMDihedral self, unsigned int i) -> CHARMMBondEndpoint"""
7907 return _IMP_atom.CHARMMDihedral_get_endpoint(self, *args)
7909 def get_contains_atom(self, *args):
7910 """get_contains_atom(CHARMMDihedral self, std::string name) -> bool"""
7911 return _IMP_atom.CHARMMDihedral_get_contains_atom(self, *args)
7913 def show(self, *args):
7915 show(CHARMMDihedral self, _ostream out=std::cout)
7916 show(CHARMMDihedral self)
7918 return _IMP_atom.CHARMMDihedral_show(self, *args)
7920 __swig_destroy__ = _IMP_atom.delete_CHARMMDihedral
7921 __del__ =
lambda self :
None;
7922 CHARMMDihedral_swigregister = _IMP_atom.CHARMMDihedral_swigregister
7923 CHARMMDihedral_swigregister(CHARMMDihedral)
7925 class CHARMMInternalCoordinate(CHARMMDihedral):
7926 """Proxy of C++ IMP::atom::CHARMMInternalCoordinate class"""
7927 __swig_setmethods__ = {}
7928 for _s
in [CHARMMDihedral]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
7929 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMInternalCoordinate, name, value)
7930 __swig_getmethods__ = {}
7931 for _s
in [CHARMMDihedral]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
7932 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMInternalCoordinate, name)
7933 def __init__(self, *args):
7935 __init__(IMP::atom::CHARMMInternalCoordinate self, IMP::Strings const & atoms, float first_distance, float first_angle, float dihedral,
7936 float second_angle, float second_distance, bool improper) -> CHARMMInternalCoordinate
7937 __init__(IMP::atom::CHARMMInternalCoordinate self, IMP::base::Vector< IMP::atom::CHARMMBondEndpoint > const endpoints, float first_distance,
7938 float first_angle, float dihedral, float second_angle, float second_distance,
7939 bool improper) -> CHARMMInternalCoordinate
7941 this = _IMP_atom.new_CHARMMInternalCoordinate(*args)
7942 try: self.this.append(this)
7943 except: self.this = this
7944 def get_first_distance(self):
7945 """get_first_distance(CHARMMInternalCoordinate self) -> float"""
7946 return _IMP_atom.CHARMMInternalCoordinate_get_first_distance(self)
7948 def get_second_distance(self):
7949 """get_second_distance(CHARMMInternalCoordinate self) -> float"""
7950 return _IMP_atom.CHARMMInternalCoordinate_get_second_distance(self)
7952 def get_first_angle(self):
7953 """get_first_angle(CHARMMInternalCoordinate self) -> float"""
7954 return _IMP_atom.CHARMMInternalCoordinate_get_first_angle(self)
7956 def get_second_angle(self):
7957 """get_second_angle(CHARMMInternalCoordinate self) -> float"""
7958 return _IMP_atom.CHARMMInternalCoordinate_get_second_angle(self)
7961 """get_dihedral(CHARMMInternalCoordinate self) -> float"""
7962 return _IMP_atom.CHARMMInternalCoordinate_get_dihedral(self)
7964 def get_improper(self):
7965 """get_improper(CHARMMInternalCoordinate self) -> bool"""
7966 return _IMP_atom.CHARMMInternalCoordinate_get_improper(self)
7968 def show(self, *args):
7970 show(CHARMMInternalCoordinate self, _ostream out=std::cout)
7971 show(CHARMMInternalCoordinate self)
7973 return _IMP_atom.CHARMMInternalCoordinate_show(self, *args)
7976 """__str__(CHARMMInternalCoordinate self) -> std::string"""
7977 return _IMP_atom.CHARMMInternalCoordinate___str__(self)
7980 """__repr__(CHARMMInternalCoordinate self) -> std::string"""
7981 return _IMP_atom.CHARMMInternalCoordinate___repr__(self)
7983 __swig_destroy__ = _IMP_atom.delete_CHARMMInternalCoordinate
7984 __del__ =
lambda self :
None;
7985 CHARMMInternalCoordinate_swigregister = _IMP_atom.CHARMMInternalCoordinate_swigregister
7986 CHARMMInternalCoordinate_swigregister(CHARMMInternalCoordinate)
7989 """Proxy of C++ IMP::atom::CHARMMResidueTopologyBase class"""
7990 __swig_setmethods__ = {}
7991 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
7992 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMResidueTopologyBase, name, value)
7993 __swig_getmethods__ = {}
7994 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
7995 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMResidueTopologyBase, name)
7996 def __init__(self, *args, **kwargs):
raise AttributeError(
"No constructor defined")
7998 """get_type(CHARMMResidueTopologyBase self) -> std::string"""
7999 return _IMP_atom.CHARMMResidueTopologyBase_get_type(self)
8001 def get_number_of_atoms(self):
8002 """get_number_of_atoms(CHARMMResidueTopologyBase self) -> unsigned int"""
8003 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_atoms(self)
8005 def add_atom(self, *args):
8006 """add_atom(CHARMMResidueTopologyBase self, CHARMMAtomTopology atom)"""
8007 return _IMP_atom.CHARMMResidueTopologyBase_add_atom(self, *args)
8011 get_atom(CHARMMResidueTopologyBase self, unsigned int i) -> CHARMMAtomTopology
8012 get_atom(CHARMMResidueTopologyBase self, AtomType type) -> CHARMMAtomTopology
8013 get_atom(CHARMMResidueTopologyBase self, std::string name) -> CHARMMAtomTopology
8015 return _IMP_atom.CHARMMResidueTopologyBase_get_atom(self, *args)
8017 def get_number_of_bonds(self):
8018 """get_number_of_bonds(CHARMMResidueTopologyBase self) -> unsigned int"""
8019 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_bonds(self)
8021 def add_bond(self, *args):
8022 """add_bond(CHARMMResidueTopologyBase self, IMP::atom::CHARMMBond const & bond)"""
8023 return _IMP_atom.CHARMMResidueTopologyBase_add_bond(self, *args)
8025 def get_number_of_angles(self):
8026 """get_number_of_angles(CHARMMResidueTopologyBase self) -> unsigned int"""
8027 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_angles(self)
8029 def add_angle(self, *args):
8030 """add_angle(CHARMMResidueTopologyBase self, IMP::atom::CHARMMAngle const & bond)"""
8031 return _IMP_atom.CHARMMResidueTopologyBase_add_angle(self, *args)
8033 def get_number_of_dihedrals(self):
8034 """get_number_of_dihedrals(CHARMMResidueTopologyBase self) -> unsigned int"""
8035 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_dihedrals(self)
8037 def add_dihedral(self, *args):
8038 """add_dihedral(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
8039 return _IMP_atom.CHARMMResidueTopologyBase_add_dihedral(self, *args)
8041 def get_number_of_impropers(self):
8042 """get_number_of_impropers(CHARMMResidueTopologyBase self) -> unsigned int"""
8043 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_impropers(self)
8045 def add_improper(self, *args):
8046 """add_improper(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
8047 return _IMP_atom.CHARMMResidueTopologyBase_add_improper(self, *args)
8049 def get_number_of_internal_coordinates(self):
8050 """get_number_of_internal_coordinates(CHARMMResidueTopologyBase self) -> unsigned int"""
8051 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_internal_coordinates(self)
8053 def add_internal_coordinate(self, *args):
8054 """add_internal_coordinate(CHARMMResidueTopologyBase self, CHARMMInternalCoordinate ic)"""
8055 return _IMP_atom.CHARMMResidueTopologyBase_add_internal_coordinate(self, *args)
8057 def get_internal_coordinate(self, *args):
8058 """get_internal_coordinate(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMInternalCoordinate"""
8059 return _IMP_atom.CHARMMResidueTopologyBase_get_internal_coordinate(self, *args)
8062 """get_bond(CHARMMResidueTopologyBase self, unsigned int index) -> IMP::atom::CHARMMBond const &"""
8063 return _IMP_atom.CHARMMResidueTopologyBase_get_bond(self, *args)
8065 def get_angle(self, *args):
8066 """get_angle(CHARMMResidueTopologyBase self, unsigned int index) -> IMP::atom::CHARMMAngle const &"""
8067 return _IMP_atom.CHARMMResidueTopologyBase_get_angle(self, *args)
8070 """get_dihedral(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
8071 return _IMP_atom.CHARMMResidueTopologyBase_get_dihedral(self, *args)
8073 def get_improper(self, *args):
8074 """get_improper(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
8075 return _IMP_atom.CHARMMResidueTopologyBase_get_improper(self, *args)
8077 def get_version_info(self):
8078 """get_version_info(CHARMMResidueTopologyBase self) -> VersionInfo"""
8079 return _IMP_atom.CHARMMResidueTopologyBase_get_version_info(self)
8081 def do_show(self, *args):
8082 """do_show(CHARMMResidueTopologyBase self, _ostream out)"""
8083 return _IMP_atom.CHARMMResidueTopologyBase_do_show(self, *args)
8085 __swig_destroy__ = _IMP_atom.delete_CHARMMResidueTopologyBase
8086 __del__ =
lambda self :
None;
8088 """__str__(CHARMMResidueTopologyBase self) -> std::string"""
8089 return _IMP_atom.CHARMMResidueTopologyBase___str__(self)
8092 """__repr__(CHARMMResidueTopologyBase self) -> std::string"""
8093 return _IMP_atom.CHARMMResidueTopologyBase___repr__(self)
8096 return _object_cast_to_CHARMMResidueTopologyBase(o)
8097 get_from = staticmethod(get_from)
8099 CHARMMResidueTopologyBase_swigregister = _IMP_atom.CHARMMResidueTopologyBase_swigregister
8100 CHARMMResidueTopologyBase_swigregister(CHARMMResidueTopologyBase)
8102 class CHARMMIdealResidueTopology(CHARMMResidueTopologyBase):
8103 """Proxy of C++ IMP::atom::CHARMMIdealResidueTopology class"""
8104 __swig_setmethods__ = {}
8105 for _s
in [CHARMMResidueTopologyBase]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8106 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMIdealResidueTopology, name, value)
8107 __swig_getmethods__ = {}
8108 for _s
in [CHARMMResidueTopologyBase]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8109 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMIdealResidueTopology, name)
8110 def __init__(self, *args):
8112 __init__(IMP::atom::CHARMMIdealResidueTopology self, std::string type) -> CHARMMIdealResidueTopology
8113 __init__(IMP::atom::CHARMMIdealResidueTopology self, ResidueType type) -> CHARMMIdealResidueTopology
8115 this = _IMP_atom.new_CHARMMIdealResidueTopology(*args)
8116 try: self.this.append(this)
8117 except: self.this = this
8118 def remove_atom(self, *args):
8119 """remove_atom(CHARMMIdealResidueTopology self, std::string name)"""
8120 return _IMP_atom.CHARMMIdealResidueTopology_remove_atom(self, *args)
8122 def set_default_first_patch(self, *args):
8123 """set_default_first_patch(CHARMMIdealResidueTopology self, std::string patch)"""
8124 return _IMP_atom.CHARMMIdealResidueTopology_set_default_first_patch(self, *args)
8126 def set_default_last_patch(self, *args):
8127 """set_default_last_patch(CHARMMIdealResidueTopology self, std::string patch)"""
8128 return _IMP_atom.CHARMMIdealResidueTopology_set_default_last_patch(self, *args)
8130 def get_default_first_patch(self):
8131 """get_default_first_patch(CHARMMIdealResidueTopology self) -> std::string"""
8132 return _IMP_atom.CHARMMIdealResidueTopology_get_default_first_patch(self)
8134 def get_default_last_patch(self):
8135 """get_default_last_patch(CHARMMIdealResidueTopology self) -> std::string"""
8136 return _IMP_atom.CHARMMIdealResidueTopology_get_default_last_patch(self)
8138 __swig_destroy__ = _IMP_atom.delete_CHARMMIdealResidueTopology
8139 __del__ =
lambda self :
None;
8141 """__str__(CHARMMIdealResidueTopology self) -> std::string"""
8142 return _IMP_atom.CHARMMIdealResidueTopology___str__(self)
8145 """__repr__(CHARMMIdealResidueTopology self) -> std::string"""
8146 return _IMP_atom.CHARMMIdealResidueTopology___repr__(self)
8149 return _object_cast_to_CHARMMIdealResidueTopology(o)
8150 get_from = staticmethod(get_from)
8152 CHARMMIdealResidueTopology_swigregister = _IMP_atom.CHARMMIdealResidueTopology_swigregister
8153 CHARMMIdealResidueTopology_swigregister(CHARMMIdealResidueTopology)
8155 class CHARMMPatch(CHARMMResidueTopologyBase):
8156 """Proxy of C++ IMP::atom::CHARMMPatch class"""
8157 __swig_setmethods__ = {}
8158 for _s
in [CHARMMResidueTopologyBase]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8159 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMPatch, name, value)
8160 __swig_getmethods__ = {}
8161 for _s
in [CHARMMResidueTopologyBase]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8162 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMPatch, name)
8163 def __init__(self, *args):
8164 """__init__(IMP::atom::CHARMMPatch self, std::string type) -> CHARMMPatch"""
8165 this = _IMP_atom.new_CHARMMPatch(*args)
8166 try: self.this.append(this)
8167 except: self.this = this
8168 def add_removed_atom(self, *args):
8169 """add_removed_atom(CHARMMPatch self, std::string name)"""
8170 return _IMP_atom.CHARMMPatch_add_removed_atom(self, *args)
8172 def get_number_of_removed_atoms(self):
8173 """get_number_of_removed_atoms(CHARMMPatch self) -> unsigned int"""
8174 return _IMP_atom.CHARMMPatch_get_number_of_removed_atoms(self)
8176 def get_removed_atom(self, *args):
8177 """get_removed_atom(CHARMMPatch self, unsigned int i) -> std::string"""
8178 return _IMP_atom.CHARMMPatch_get_removed_atom(self, *args)
8180 def apply(self, *args):
8182 apply(CHARMMPatch self, CHARMMResidueTopology res)
8183 apply(CHARMMPatch self, CHARMMResidueTopology res1, CHARMMResidueTopology res2)
8185 return _IMP_atom.CHARMMPatch_apply(self, *args)
8187 __swig_destroy__ = _IMP_atom.delete_CHARMMPatch
8188 __del__ =
lambda self :
None;
8190 """__str__(CHARMMPatch self) -> std::string"""
8191 return _IMP_atom.CHARMMPatch___str__(self)
8194 """__repr__(CHARMMPatch self) -> std::string"""
8195 return _IMP_atom.CHARMMPatch___repr__(self)
8198 return _object_cast_to_CHARMMPatch(o)
8199 get_from = staticmethod(get_from)
8201 CHARMMPatch_swigregister = _IMP_atom.CHARMMPatch_swigregister
8202 CHARMMPatch_swigregister(CHARMMPatch)
8204 class CHARMMResidueTopology(CHARMMIdealResidueTopology):
8205 """Proxy of C++ IMP::atom::CHARMMResidueTopology class"""
8206 __swig_setmethods__ = {}
8207 for _s
in [CHARMMIdealResidueTopology]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8208 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMResidueTopology, name, value)
8209 __swig_getmethods__ = {}
8210 for _s
in [CHARMMIdealResidueTopology]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8211 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMResidueTopology, name)
8212 def __init__(self, *args):
8214 __init__(IMP::atom::CHARMMResidueTopology self, ResidueType type) -> CHARMMResidueTopology
8215 __init__(IMP::atom::CHARMMResidueTopology self, CHARMMIdealResidueTopology ideal) -> CHARMMResidueTopology
8217 this = _IMP_atom.new_CHARMMResidueTopology(*args)
8218 try: self.this.append(this)
8219 except: self.this = this
8220 def get_patched(self):
8221 """get_patched(CHARMMResidueTopology self) -> bool"""
8222 return _IMP_atom.CHARMMResidueTopology_get_patched(self)
8224 def set_patched(self, *args):
8225 """set_patched(CHARMMResidueTopology self, bool patched)"""
8226 return _IMP_atom.CHARMMResidueTopology_set_patched(self, *args)
8228 __swig_destroy__ = _IMP_atom.delete_CHARMMResidueTopology
8229 __del__ =
lambda self :
None;
8231 """__str__(CHARMMResidueTopology self) -> std::string"""
8232 return _IMP_atom.CHARMMResidueTopology___str__(self)
8235 """__repr__(CHARMMResidueTopology self) -> std::string"""
8236 return _IMP_atom.CHARMMResidueTopology___repr__(self)
8239 return _object_cast_to_CHARMMResidueTopology(o)
8240 get_from = staticmethod(get_from)
8242 CHARMMResidueTopology_swigregister = _IMP_atom.CHARMMResidueTopology_swigregister
8243 CHARMMResidueTopology_swigregister(CHARMMResidueTopology)
8245 class CHARMMAtom(Atom):
8246 """Proxy of C++ IMP::atom::CHARMMAtom class"""
8247 __swig_setmethods__ = {}
8248 for _s
in [Atom]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8249 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMAtom, name, value)
8250 __swig_getmethods__ = {}
8251 for _s
in [Atom]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8252 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMAtom, name)
8253 def __init__(self, *args):
8255 __init__(IMP::atom::CHARMMAtom self) -> CHARMMAtom
8256 __init__(IMP::atom::CHARMMAtom self, Model m, IMP::kernel::ParticleIndex id) -> CHARMMAtom
8257 __init__(IMP::atom::CHARMMAtom self, Particle p) -> CHARMMAtom
8259 this = _IMP_atom.new_CHARMMAtom(*args)
8260 try: self.this.append(this)
8261 except: self.this = this
8262 def decorate_particle(*args):
8263 """decorate_particle(Particle p) -> CHARMMAtom"""
8264 return _IMP_atom.CHARMMAtom_decorate_particle(*args)
8266 if _newclass:decorate_particle = staticmethod(decorate_particle)
8267 __swig_getmethods__[
"decorate_particle"] =
lambda x: decorate_particle
8268 def show(self, *args):
8270 show(CHARMMAtom self, _ostream out=std::cout)
8271 show(CHARMMAtom self)
8273 return _IMP_atom.CHARMMAtom_show(self, *args)
8275 def setup_particle(*args):
8276 """setup_particle(Particle p, IMP::String charmm_type) -> CHARMMAtom"""
8277 return _IMP_atom.CHARMMAtom_setup_particle(*args)
8279 if _newclass:setup_particle = staticmethod(setup_particle)
8280 __swig_getmethods__[
"setup_particle"] =
lambda x: setup_particle
8281 def get_charmm_type(self):
8282 """get_charmm_type(CHARMMAtom self) -> IMP::String"""
8283 return _IMP_atom.CHARMMAtom_get_charmm_type(self)
8285 def set_charmm_type(self, *args):
8286 """set_charmm_type(CHARMMAtom self, IMP::String t)"""
8287 return _IMP_atom.CHARMMAtom_set_charmm_type(self, *args)
8289 def particle_is_instance(*args):
8290 """particle_is_instance(Particle p) -> bool"""
8291 return _IMP_atom.CHARMMAtom_particle_is_instance(*args)
8293 if _newclass:particle_is_instance = staticmethod(particle_is_instance)
8294 __swig_getmethods__[
"particle_is_instance"] =
lambda x: particle_is_instance
8295 def get_charmm_type_key():
8296 """get_charmm_type_key() -> StringKey"""
8297 return _IMP_atom.CHARMMAtom_get_charmm_type_key()
8299 if _newclass:get_charmm_type_key = staticmethod(get_charmm_type_key)
8300 __swig_getmethods__[
"get_charmm_type_key"] =
lambda x: get_charmm_type_key
8301 def add_attribute(self, *args):
8303 add_attribute(CHARMMAtom self, FloatKey k, IMP::Float v, bool opt)
8304 add_attribute(CHARMMAtom self, FloatKey a0, IMP::Float a1)
8305 add_attribute(CHARMMAtom self, IntKey a0, IMP::Int a1)
8306 add_attribute(CHARMMAtom self, StringKey a0, IMP::String a1)
8307 add_attribute(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
8308 add_attribute(CHARMMAtom self, ObjectKey a0, IMP::Object * a1)
8310 return _IMP_atom.CHARMMAtom_add_attribute(self, *args)
8312 def get_value(self, *args):
8314 get_value(CHARMMAtom self, FloatKey a0) -> IMP::Float
8315 get_value(CHARMMAtom self, IntKey a0) -> IMP::Int
8316 get_value(CHARMMAtom self, StringKey a0) -> IMP::String
8317 get_value(CHARMMAtom self, ParticleIndexKey a0) -> Particle
8318 get_value(CHARMMAtom self, ObjectKey a0) -> IMP::Object *
8320 return _IMP_atom.CHARMMAtom_get_value(self, *args)
8322 def set_value(self, *args):
8324 set_value(CHARMMAtom self, FloatKey a0, IMP::Float a1)
8325 set_value(CHARMMAtom self, IntKey a0, IMP::Int a1)
8326 set_value(CHARMMAtom self, StringKey a0, IMP::String a1)
8327 set_value(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
8328 set_value(CHARMMAtom self, ObjectKey a0, IMP::Object * a1)
8330 return _IMP_atom.CHARMMAtom_set_value(self, *args)
8332 def remove_attribute(self, *args):
8334 remove_attribute(CHARMMAtom self, FloatKey a0)
8335 remove_attribute(CHARMMAtom self, IntKey a0)
8336 remove_attribute(CHARMMAtom self, StringKey a0)
8337 remove_attribute(CHARMMAtom self, ParticleIndexKey a0)
8338 remove_attribute(CHARMMAtom self, ObjectKey a0)
8340 return _IMP_atom.CHARMMAtom_remove_attribute(self, *args)
8342 def has_attribute(self, *args):
8344 has_attribute(CHARMMAtom self, FloatKey a0) -> bool
8345 has_attribute(CHARMMAtom self, IntKey a0) -> bool
8346 has_attribute(CHARMMAtom self, StringKey a0) -> bool
8347 has_attribute(CHARMMAtom self, ParticleIndexKey a0) -> bool
8348 has_attribute(CHARMMAtom self, ObjectKey a0) -> bool
8350 return _IMP_atom.CHARMMAtom_has_attribute(self, *args)
8352 def get_derivative(self, *args):
8353 """get_derivative(CHARMMAtom self, FloatKey a0) -> double"""
8354 return _IMP_atom.CHARMMAtom_get_derivative(self, *args)
8357 """get_name(CHARMMAtom self) -> std::string"""
8358 return _IMP_atom.CHARMMAtom_get_name(self)
8360 def clear_caches(self):
8361 """clear_caches(CHARMMAtom self)"""
8362 return _IMP_atom.CHARMMAtom_clear_caches(self)
8364 def set_name(self, *args):
8365 """set_name(CHARMMAtom self, std::string a0)"""
8366 return _IMP_atom.CHARMMAtom_set_name(self, *args)
8369 """set_check_level(CHARMMAtom self, IMP::base::CheckLevel a0)"""
8370 return _IMP_atom.CHARMMAtom_set_check_level(self, *args)
8372 def add_to_derivative(self, *args):
8373 """add_to_derivative(CHARMMAtom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
8374 return _IMP_atom.CHARMMAtom_add_to_derivative(self, *args)
8376 def set_is_optimized(self, *args):
8377 """set_is_optimized(CHARMMAtom self, FloatKey a0, bool a1)"""
8378 return _IMP_atom.CHARMMAtom_set_is_optimized(self, *args)
8380 def get_is_optimized(self, *args):
8381 """get_is_optimized(CHARMMAtom self, FloatKey a0) -> bool"""
8382 return _IMP_atom.CHARMMAtom_get_is_optimized(self, *args)
8385 """get_check_level(CHARMMAtom self) -> IMP::base::CheckLevel"""
8386 return _IMP_atom.CHARMMAtom_get_check_level(self)
8388 def __eq__(self, *args):
8390 __eq__(CHARMMAtom self, CHARMMAtom o) -> bool
8391 __eq__(CHARMMAtom self, Particle d) -> bool
8393 return _IMP_atom.CHARMMAtom___eq__(self, *args)
8395 def __ne__(self, *args):
8397 __ne__(CHARMMAtom self, CHARMMAtom o) -> bool
8398 __ne__(CHARMMAtom self, Particle d) -> bool
8400 return _IMP_atom.CHARMMAtom___ne__(self, *args)
8402 def __le__(self, *args):
8404 __le__(CHARMMAtom self, CHARMMAtom o) -> bool
8405 __le__(CHARMMAtom self, Particle d) -> bool
8407 return _IMP_atom.CHARMMAtom___le__(self, *args)
8409 def __lt__(self, *args):
8411 __lt__(CHARMMAtom self, CHARMMAtom o) -> bool
8412 __lt__(CHARMMAtom self, Particle d) -> bool
8414 return _IMP_atom.CHARMMAtom___lt__(self, *args)
8416 def __ge__(self, *args):
8418 __ge__(CHARMMAtom self, CHARMMAtom o) -> bool
8419 __ge__(CHARMMAtom self, Particle d) -> bool
8421 return _IMP_atom.CHARMMAtom___ge__(self, *args)
8423 def __gt__(self, *args):
8425 __gt__(CHARMMAtom self, CHARMMAtom o) -> bool
8426 __gt__(CHARMMAtom self, Particle d) -> bool
8428 return _IMP_atom.CHARMMAtom___gt__(self, *args)
8431 """__str__(CHARMMAtom self) -> std::string"""
8432 return _IMP_atom.CHARMMAtom___str__(self)
8435 """__repr__(CHARMMAtom self) -> std::string"""
8436 return _IMP_atom.CHARMMAtom___repr__(self)
8438 __swig_destroy__ = _IMP_atom.delete_CHARMMAtom
8439 __del__ =
lambda self :
None;
8440 CHARMMAtom_swigregister = _IMP_atom.CHARMMAtom_swigregister
8441 CHARMMAtom_swigregister(CHARMMAtom)
8443 def CHARMMAtom_decorate_particle(*args):
8444 """CHARMMAtom_decorate_particle(Particle p) -> CHARMMAtom"""
8445 return _IMP_atom.CHARMMAtom_decorate_particle(*args)
8447 def CHARMMAtom_setup_particle(*args):
8448 """CHARMMAtom_setup_particle(Particle p, IMP::String charmm_type) -> CHARMMAtom"""
8449 return _IMP_atom.CHARMMAtom_setup_particle(*args)
8451 def CHARMMAtom_particle_is_instance(*args):
8452 """CHARMMAtom_particle_is_instance(Particle p) -> bool"""
8453 return _IMP_atom.CHARMMAtom_particle_is_instance(*args)
8455 def CHARMMAtom_get_charmm_type_key():
8456 """CHARMMAtom_get_charmm_type_key() -> StringKey"""
8457 return _IMP_atom.CHARMMAtom_get_charmm_type_key()
8461 """get_charmm_untyped_atoms(Hierarchy hierarchy) -> IMP::atom::Atoms"""
8462 return _IMP_atom.get_charmm_untyped_atoms(*args)
8465 """remove_charmm_untyped_atoms(Hierarchy hierarchy)"""
8466 return _IMP_atom.remove_charmm_untyped_atoms(*args)
8467 class CHARMMBondParameters(_object):
8468 """Proxy of C++ IMP::atom::CHARMMBondParameters class"""
8469 __swig_setmethods__ = {}
8470 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMBondParameters, name, value)
8471 __swig_getmethods__ = {}
8472 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMBondParameters, name)
8473 __swig_setmethods__[
"force_constant"] = _IMP_atom.CHARMMBondParameters_force_constant_set
8474 __swig_getmethods__[
"force_constant"] = _IMP_atom.CHARMMBondParameters_force_constant_get
8475 if _newclass:force_constant = _swig_property(_IMP_atom.CHARMMBondParameters_force_constant_get, _IMP_atom.CHARMMBondParameters_force_constant_set)
8476 __swig_setmethods__[
"ideal"] = _IMP_atom.CHARMMBondParameters_ideal_set
8477 __swig_getmethods__[
"ideal"] = _IMP_atom.CHARMMBondParameters_ideal_get
8478 if _newclass:ideal = _swig_property(_IMP_atom.CHARMMBondParameters_ideal_get, _IMP_atom.CHARMMBondParameters_ideal_set)
8480 """__init__(IMP::atom::CHARMMBondParameters self) -> CHARMMBondParameters"""
8481 this = _IMP_atom.new_CHARMMBondParameters()
8482 try: self.this.append(this)
8483 except: self.this = this
8484 def show(self, *args):
8486 show(CHARMMBondParameters self, _ostream out=std::cout)
8487 show(CHARMMBondParameters self)
8489 return _IMP_atom.CHARMMBondParameters_show(self, *args)
8492 """__str__(CHARMMBondParameters self) -> std::string"""
8493 return _IMP_atom.CHARMMBondParameters___str__(self)
8496 """__repr__(CHARMMBondParameters self) -> std::string"""
8497 return _IMP_atom.CHARMMBondParameters___repr__(self)
8499 __swig_destroy__ = _IMP_atom.delete_CHARMMBondParameters
8500 __del__ =
lambda self :
None;
8501 CHARMMBondParameters_swigregister = _IMP_atom.CHARMMBondParameters_swigregister
8502 CHARMMBondParameters_swigregister(CHARMMBondParameters)
8504 class CHARMMDihedralParameters(_object):
8505 """Proxy of C++ IMP::atom::CHARMMDihedralParameters class"""
8506 __swig_setmethods__ = {}
8507 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMDihedralParameters, name, value)
8508 __swig_getmethods__ = {}
8509 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMDihedralParameters, name)
8510 __swig_setmethods__[
"force_constant"] = _IMP_atom.CHARMMDihedralParameters_force_constant_set
8511 __swig_getmethods__[
"force_constant"] = _IMP_atom.CHARMMDihedralParameters_force_constant_get
8512 if _newclass:force_constant = _swig_property(_IMP_atom.CHARMMDihedralParameters_force_constant_get, _IMP_atom.CHARMMDihedralParameters_force_constant_set)
8513 __swig_setmethods__[
"multiplicity"] = _IMP_atom.CHARMMDihedralParameters_multiplicity_set
8514 __swig_getmethods__[
"multiplicity"] = _IMP_atom.CHARMMDihedralParameters_multiplicity_get
8515 if _newclass:multiplicity = _swig_property(_IMP_atom.CHARMMDihedralParameters_multiplicity_get, _IMP_atom.CHARMMDihedralParameters_multiplicity_set)
8516 __swig_setmethods__[
"ideal"] = _IMP_atom.CHARMMDihedralParameters_ideal_set
8517 __swig_getmethods__[
"ideal"] = _IMP_atom.CHARMMDihedralParameters_ideal_get
8518 if _newclass:ideal = _swig_property(_IMP_atom.CHARMMDihedralParameters_ideal_get, _IMP_atom.CHARMMDihedralParameters_ideal_set)
8520 """__init__(IMP::atom::CHARMMDihedralParameters self) -> CHARMMDihedralParameters"""
8521 this = _IMP_atom.new_CHARMMDihedralParameters()
8522 try: self.this.append(this)
8523 except: self.this = this
8524 def show(self, *args):
8526 show(CHARMMDihedralParameters self, _ostream out=std::cout)
8527 show(CHARMMDihedralParameters self)
8529 return _IMP_atom.CHARMMDihedralParameters_show(self, *args)
8532 """__str__(CHARMMDihedralParameters self) -> std::string"""
8533 return _IMP_atom.CHARMMDihedralParameters___str__(self)
8536 """__repr__(CHARMMDihedralParameters self) -> std::string"""
8537 return _IMP_atom.CHARMMDihedralParameters___repr__(self)
8539 __swig_destroy__ = _IMP_atom.delete_CHARMMDihedralParameters
8540 __del__ =
lambda self :
None;
8541 CHARMMDihedralParameters_swigregister = _IMP_atom.CHARMMDihedralParameters_swigregister
8542 CHARMMDihedralParameters_swigregister(CHARMMDihedralParameters)
8544 class CHARMMParameters(ForceFieldParameters):
8545 """Proxy of C++ IMP::atom::CHARMMParameters class"""
8546 __swig_setmethods__ = {}
8547 for _s
in [ForceFieldParameters]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8548 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMParameters, name, value)
8549 __swig_getmethods__ = {}
8550 for _s
in [ForceFieldParameters]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8551 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMParameters, name)
8552 def __init__(self, *args):
8554 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name=IMP::base::TextInput(), bool translate_names_to_pdb=False) -> CHARMMParameters
8555 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name=IMP::base::TextInput()) -> CHARMMParameters
8556 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name) -> CHARMMParameters
8558 this = _IMP_atom.new_CHARMMParameters(*args)
8559 try: self.this.append(this)
8560 except: self.this = this
8561 def add_residue_topology(self, *args):
8562 """add_residue_topology(CHARMMParameters self, CHARMMIdealResidueTopology res)"""
8563 return _IMP_atom.CHARMMParameters_add_residue_topology(self, *args)
8565 def get_residue_topology(self, *args):
8566 """get_residue_topology(CHARMMParameters self, ResidueType type) -> CHARMMIdealResidueTopology"""
8567 return _IMP_atom.CHARMMParameters_get_residue_topology(self, *args)
8569 def add_patch(self, *args):
8570 """add_patch(CHARMMParameters self, CHARMMPatch patch)"""
8571 return _IMP_atom.CHARMMParameters_add_patch(self, *args)
8573 def get_patch(self, *args):
8574 """get_patch(CHARMMParameters self, std::string name) -> CHARMMPatch"""
8575 return _IMP_atom.CHARMMParameters_get_patch(self, *args)
8577 def create_topology(self, *args):
8578 """create_topology(CHARMMParameters self, Hierarchy hierarchy) -> CHARMMTopology"""
8579 return _IMP_atom.CHARMMParameters_create_topology(self, *args)
8581 def get_bond_parameters(self, *args):
8582 """get_bond_parameters(CHARMMParameters self, std::string type1, std::string type2) -> CHARMMBondParameters"""
8583 return _IMP_atom.CHARMMParameters_get_bond_parameters(self, *args)
8585 def get_angle_parameters(self, *args):
8586 """get_angle_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3) -> CHARMMBondParameters"""
8587 return _IMP_atom.CHARMMParameters_get_angle_parameters(self, *args)
8589 def get_dihedral_parameters(self, *args):
8590 """get_dihedral_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> IMP::atom::CHARMMDihedralParametersList"""
8591 return _IMP_atom.CHARMMParameters_get_dihedral_parameters(self, *args)
8593 def get_improper_parameters(self, *args):
8594 """get_improper_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> CHARMMDihedralParameters"""
8595 return _IMP_atom.CHARMMParameters_get_improper_parameters(self, *args)
8597 def create_angles(self, *args):
8598 """create_angles(CHARMMParameters self, IMP::kernel::Particles bonds) -> IMP::kernel::Particles"""
8599 return _IMP_atom.CHARMMParameters_create_angles(self, *args)
8601 def create_dihedrals(self, *args):
8602 """create_dihedrals(CHARMMParameters self, IMP::kernel::Particles bonds) -> IMP::kernel::Particles"""
8603 return _IMP_atom.CHARMMParameters_create_dihedrals(self, *args)
8605 def get_version_info(self):
8606 """get_version_info(CHARMMParameters self) -> VersionInfo"""
8607 return _IMP_atom.CHARMMParameters_get_version_info(self)
8609 def do_show(self, *args):
8610 """do_show(CHARMMParameters self, _ostream out)"""
8611 return _IMP_atom.CHARMMParameters_do_show(self, *args)
8613 __swig_destroy__ = _IMP_atom.delete_CHARMMParameters
8614 __del__ =
lambda self :
None;
8616 """__str__(CHARMMParameters self) -> std::string"""
8617 return _IMP_atom.CHARMMParameters___str__(self)
8620 """__repr__(CHARMMParameters self) -> std::string"""
8621 return _IMP_atom.CHARMMParameters___repr__(self)
8624 return _object_cast_to_CHARMMParameters(o)
8625 get_from = staticmethod(get_from)
8627 CHARMMParameters_swigregister = _IMP_atom.CHARMMParameters_swigregister
8628 CHARMMParameters_swigregister(CHARMMParameters)
8632 """get_heavy_atom_CHARMM_parameters() -> CHARMMParameters"""
8633 return _IMP_atom.get_heavy_atom_CHARMM_parameters()
8636 """get_all_atom_CHARMM_parameters() -> CHARMMParameters"""
8637 return _IMP_atom.get_all_atom_CHARMM_parameters()
8639 """Proxy of C++ IMP::atom::CHARMMSegmentTopology class"""
8640 __swig_setmethods__ = {}
8641 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8642 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMSegmentTopology, name, value)
8643 __swig_getmethods__ = {}
8644 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8645 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMSegmentTopology, name)
8646 def remove_residue(self, *args):
8647 """remove_residue(CHARMMSegmentTopology self, CHARMMResidueTopology d)"""
8648 return _IMP_atom.CHARMMSegmentTopology_remove_residue(self, *args)
8650 def remove_residues(self, *args):
8651 """remove_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & d)"""
8652 return _IMP_atom.CHARMMSegmentTopology_remove_residues(self, *args)
8654 def set_residues(self, *args):
8655 """set_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & ps)"""
8656 return _IMP_atom.CHARMMSegmentTopology_set_residues(self, *args)
8658 def set_residues_order(self, *args):
8659 """set_residues_order(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
8660 return _IMP_atom.CHARMMSegmentTopology_set_residues_order(self, *args)
8662 def add_residue(self, *args):
8663 """add_residue(CHARMMSegmentTopology self, CHARMMResidueTopology obj) -> unsigned int"""
8664 return _IMP_atom.CHARMMSegmentTopology_add_residue(self, *args)
8666 def add_residues(self, *args):
8667 """add_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
8668 return _IMP_atom.CHARMMSegmentTopology_add_residues(self, *args)
8670 def clear_residues(self):
8671 """clear_residues(CHARMMSegmentTopology self)"""
8672 return _IMP_atom.CHARMMSegmentTopology_clear_residues(self)
8674 def get_number_of_residues(self):
8675 """get_number_of_residues(CHARMMSegmentTopology self) -> unsigned int"""
8676 return _IMP_atom.CHARMMSegmentTopology_get_number_of_residues(self)
8678 def get_has_residues(self):
8679 """get_has_residues(CHARMMSegmentTopology self) -> bool"""
8680 return _IMP_atom.CHARMMSegmentTopology_get_has_residues(self)
8683 """get_residue(CHARMMSegmentTopology self, unsigned int i) -> CHARMMResidueTopology"""
8684 return _IMP_atom.CHARMMSegmentTopology_get_residue(self, *args)
8686 def get_residues(self):
8687 """get_residues(CHARMMSegmentTopology self) -> IMP::atom::CHARMMResidueTopologies"""
8688 return _IMP_atom.CHARMMSegmentTopology_get_residues(self)
8690 def reserve_residues(self, *args):
8691 """reserve_residues(CHARMMSegmentTopology self, unsigned int sz)"""
8692 return _IMP_atom.CHARMMSegmentTopology_reserve_residues(self, *args)
8694 def get_version_info(self):
8695 """get_version_info(CHARMMSegmentTopology self) -> VersionInfo"""
8696 return _IMP_atom.CHARMMSegmentTopology_get_version_info(self)
8698 def do_show(self, *args):
8699 """do_show(CHARMMSegmentTopology self, _ostream out)"""
8700 return _IMP_atom.CHARMMSegmentTopology_do_show(self, *args)
8702 __swig_destroy__ = _IMP_atom.delete_CHARMMSegmentTopology
8703 __del__ =
lambda self :
None;
8704 def __init__(self, name="CHARMM segment topology %1%"):
8706 __init__(IMP::atom::CHARMMSegmentTopology self, std::string name="CHARMM segment topology %1%") -> CHARMMSegmentTopology
8707 __init__(IMP::atom::CHARMMSegmentTopology self) -> CHARMMSegmentTopology
8709 this = _IMP_atom.new_CHARMMSegmentTopology(name)
8710 try: self.this.append(this)
8711 except: self.this = this
8712 def apply_default_patches(self, *args):
8713 """apply_default_patches(CHARMMSegmentTopology self, CHARMMParameters ff)"""
8714 return _IMP_atom.CHARMMSegmentTopology_apply_default_patches(self, *args)
8717 """__str__(CHARMMSegmentTopology self) -> std::string"""
8718 return _IMP_atom.CHARMMSegmentTopology___str__(self)
8721 """__repr__(CHARMMSegmentTopology self) -> std::string"""
8722 return _IMP_atom.CHARMMSegmentTopology___repr__(self)
8725 return _object_cast_to_CHARMMSegmentTopology(o)
8726 get_from = staticmethod(get_from)
8728 CHARMMSegmentTopology_swigregister = _IMP_atom.CHARMMSegmentTopology_swigregister
8729 CHARMMSegmentTopology_swigregister(CHARMMSegmentTopology)
8732 """Proxy of C++ IMP::atom::CHARMMTopology class"""
8733 __swig_setmethods__ = {}
8734 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8735 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMTopology, name, value)
8736 __swig_getmethods__ = {}
8737 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8738 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMTopology, name)
8739 def __init__(self, *args):
8741 __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field, std::string name="CHARMM topology %1%") -> CHARMMTopology
8742 __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field) -> CHARMMTopology
8744 this = _IMP_atom.new_CHARMMTopology(*args)
8745 try: self.this.append(this)
8746 except: self.this = this
8747 def get_parameters(self):
8748 """get_parameters(CHARMMTopology self) -> CHARMMParameters"""
8749 return _IMP_atom.CHARMMTopology_get_parameters(self)
8751 def add_sequence(self, *args):
8752 """add_sequence(CHARMMTopology self, std::string sequence)"""
8753 return _IMP_atom.CHARMMTopology_add_sequence(self, *args)
8755 def apply_default_patches(self):
8756 """apply_default_patches(CHARMMTopology self)"""
8757 return _IMP_atom.CHARMMTopology_apply_default_patches(self)
8759 def create_hierarchy(self, *args):
8760 """create_hierarchy(CHARMMTopology self, Model model) -> Hierarchy"""
8761 return _IMP_atom.CHARMMTopology_create_hierarchy(self, *args)
8763 def add_atom_types(self, *args):
8764 """add_atom_types(CHARMMTopology self, Hierarchy hierarchy)"""
8765 return _IMP_atom.CHARMMTopology_add_atom_types(self, *args)
8767 def add_coordinates(self, *args):
8768 """add_coordinates(CHARMMTopology self, Hierarchy hierarchy)"""
8769 return _IMP_atom.CHARMMTopology_add_coordinates(self, *args)
8771 def add_missing_atoms(self, *args):
8772 """add_missing_atoms(CHARMMTopology self, Hierarchy hierarchy)"""
8773 return _IMP_atom.CHARMMTopology_add_missing_atoms(self, *args)
8775 def setup_hierarchy(self, *args):
8776 """setup_hierarchy(CHARMMTopology self, Hierarchy hierarchy)"""
8777 return _IMP_atom.CHARMMTopology_setup_hierarchy(self, *args)
8779 def add_charges(self, *args):
8780 """add_charges(CHARMMTopology self, Hierarchy hierarchy)"""
8781 return _IMP_atom.CHARMMTopology_add_charges(self, *args)
8784 """add_bonds(CHARMMTopology self, Hierarchy hierarchy) -> IMP::kernel::Particles"""
8785 return _IMP_atom.CHARMMTopology_add_bonds(self, *args)
8787 def add_dihedrals(self, *args):
8788 """add_dihedrals(CHARMMTopology self, Hierarchy hierarchy) -> IMP::kernel::Particles"""
8789 return _IMP_atom.CHARMMTopology_add_dihedrals(self, *args)
8791 def add_impropers(self, *args):
8792 """add_impropers(CHARMMTopology self, Hierarchy hierarchy) -> IMP::kernel::Particles"""
8793 return _IMP_atom.CHARMMTopology_add_impropers(self, *args)
8795 def remove_segment(self, *args):
8796 """remove_segment(CHARMMTopology self, CHARMMSegmentTopology d)"""
8797 return _IMP_atom.CHARMMTopology_remove_segment(self, *args)
8799 def remove_segments(self, *args):
8800 """remove_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & d)"""
8801 return _IMP_atom.CHARMMTopology_remove_segments(self, *args)
8803 def set_segments(self, *args):
8804 """set_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & ps)"""
8805 return _IMP_atom.CHARMMTopology_set_segments(self, *args)
8807 def set_segments_order(self, *args):
8808 """set_segments_order(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
8809 return _IMP_atom.CHARMMTopology_set_segments_order(self, *args)
8811 def add_segment(self, *args):
8812 """add_segment(CHARMMTopology self, CHARMMSegmentTopology obj) -> unsigned int"""
8813 return _IMP_atom.CHARMMTopology_add_segment(self, *args)
8815 def add_segments(self, *args):
8816 """add_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
8817 return _IMP_atom.CHARMMTopology_add_segments(self, *args)
8819 def clear_segments(self):
8820 """clear_segments(CHARMMTopology self)"""
8821 return _IMP_atom.CHARMMTopology_clear_segments(self)
8823 def get_number_of_segments(self):
8824 """get_number_of_segments(CHARMMTopology self) -> unsigned int"""
8825 return _IMP_atom.CHARMMTopology_get_number_of_segments(self)
8827 def get_has_segments(self):
8828 """get_has_segments(CHARMMTopology self) -> bool"""
8829 return _IMP_atom.CHARMMTopology_get_has_segments(self)
8832 """get_segment(CHARMMTopology self, unsigned int i) -> CHARMMSegmentTopology"""
8833 return _IMP_atom.CHARMMTopology_get_segment(self, *args)
8835 def get_segments(self):
8836 """get_segments(CHARMMTopology self) -> IMP::atom::CHARMMSegmentTopologies"""
8837 return _IMP_atom.CHARMMTopology_get_segments(self)
8839 def reserve_segments(self, *args):
8840 """reserve_segments(CHARMMTopology self, unsigned int sz)"""
8841 return _IMP_atom.CHARMMTopology_reserve_segments(self, *args)
8843 def get_version_info(self):
8844 """get_version_info(CHARMMTopology self) -> VersionInfo"""
8845 return _IMP_atom.CHARMMTopology_get_version_info(self)
8847 def do_show(self, *args):
8848 """do_show(CHARMMTopology self, _ostream out)"""
8849 return _IMP_atom.CHARMMTopology_do_show(self, *args)
8851 __swig_destroy__ = _IMP_atom.delete_CHARMMTopology
8852 __del__ =
lambda self :
None;
8854 """__str__(CHARMMTopology self) -> std::string"""
8855 return _IMP_atom.CHARMMTopology___str__(self)
8858 """__repr__(CHARMMTopology self) -> std::string"""
8859 return _IMP_atom.CHARMMTopology___repr__(self)
8862 return _object_cast_to_CHARMMTopology(o)
8863 get_from = staticmethod(get_from)
8865 CHARMMTopology_swigregister = _IMP_atom.CHARMMTopology_swigregister
8866 CHARMMTopology_swigregister(CHARMMTopology)
8869 """Proxy of C++ IMP::atom::CHARMMStereochemistryRestraint class"""
8870 __swig_setmethods__ = {}
8871 for _s
in [
IMP.kernel.Restraint]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
8872 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMStereochemistryRestraint, name, value)
8873 __swig_getmethods__ = {}
8874 for _s
in [
IMP.kernel.Restraint]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
8875 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMStereochemistryRestraint, name)
8876 def __init__(self, *args):
8877 """__init__(IMP::atom::CHARMMStereochemistryRestraint self, Hierarchy h, CHARMMTopology topology) -> CHARMMStereochemistryRestraint"""
8878 this = _IMP_atom.new_CHARMMStereochemistryRestraint(*args)
8879 try: self.this.append(this)
8880 except: self.this = this
8881 def get_pair_filter(self):
8882 """get_pair_filter(CHARMMStereochemistryRestraint self) -> StereochemistryPairFilter"""
8883 return _IMP_atom.CHARMMStereochemistryRestraint_get_pair_filter(self)
8886 """get_input_particles(CHARMMStereochemistryRestraint self) -> IMP::kernel::ParticlesTemp"""
8887 return _IMP_atom.CHARMMStereochemistryRestraint_get_input_particles(self)
8890 """get_input_containers(CHARMMStereochemistryRestraint self) -> IMP::kernel::ContainersTemp"""
8891 return _IMP_atom.CHARMMStereochemistryRestraint_get_input_containers(self)
8893 def do_get_inputs(self):
8894 """do_get_inputs(CHARMMStereochemistryRestraint self) -> IMP::kernel::ModelObjectsTemp"""
8895 return _IMP_atom.CHARMMStereochemistryRestraint_do_get_inputs(self)
8897 def get_version_info(self):
8898 """get_version_info(CHARMMStereochemistryRestraint self) -> VersionInfo"""
8899 return _IMP_atom.CHARMMStereochemistryRestraint_get_version_info(self)
8901 def do_show(self, *args):
8902 """do_show(CHARMMStereochemistryRestraint self, _ostream out)"""
8903 return _IMP_atom.CHARMMStereochemistryRestraint_do_show(self, *args)
8905 __swig_destroy__ = _IMP_atom.delete_CHARMMStereochemistryRestraint
8906 __del__ =
lambda self :
None;
8908 """__str__(CHARMMStereochemistryRestraint self) -> std::string"""
8909 return _IMP_atom.CHARMMStereochemistryRestraint___str__(self)
8912 """__repr__(CHARMMStereochemistryRestraint self) -> std::string"""
8913 return _IMP_atom.CHARMMStereochemistryRestraint___repr__(self)
8916 return _object_cast_to_CHARMMStereochemistryRestraint(o)
8917 get_from = staticmethod(get_from)
8919 CHARMMStereochemistryRestraint_swigregister = _IMP_atom.CHARMMStereochemistryRestraint_swigregister
8920 CHARMMStereochemistryRestraint_swigregister(CHARMMStereochemistryRestraint)
8925 add_bonds(Hierarchy d, ForceFieldParameters ffp=IMP::atom::get_all_atom_CHARMM_parameters())
8926 add_bonds(Hierarchy d)
8928 return _IMP_atom.add_bonds(*args)
8932 add_radii(Hierarchy d, ForceFieldParameters ffp=IMP::atom::get_all_atom_CHARMM_parameters(),
8933 FloatKey radius_key=FloatKey("radius"))
8934 add_radii(Hierarchy d, ForceFieldParameters ffp=IMP::atom::get_all_atom_CHARMM_parameters())
8935 add_radii(Hierarchy d)
8937 return _IMP_atom.add_radii(*args)
8938 ALBER = _IMP_atom.ALBER
8939 HARPAZ = _IMP_atom.HARPAZ
8940 ANDERSSON = _IMP_atom.ANDERSSON
8941 TSAI = _IMP_atom.TSAI
8942 QUILLIN = _IMP_atom.QUILLIN
8943 SQUIRE = _IMP_atom.SQUIRE
8946 """get_protein_density_from_reference(IMP::atom::ProteinDensityReference densityReference) -> double"""
8947 return _IMP_atom.get_protein_density_from_reference(*args)
8951 get_volume_from_mass(double m, IMP::atom::ProteinDensityReference ref=ALBER) -> double
8952 get_volume_from_mass(double m) -> double
8954 return _IMP_atom.get_volume_from_mass(*args)
8958 get_mass_from_volume(double v, IMP::atom::ProteinDensityReference ref=ALBER) -> double
8959 get_mass_from_volume(double v) -> double
8961 return _IMP_atom.get_mass_from_volume(*args)
8964 """get_mass_from_number_of_residues(unsigned int num_aa) -> double"""
8965 return _IMP_atom.get_mass_from_number_of_residues(*args)
8968 """get_volume_from_residue_type(ResidueType rt) -> double"""
8969 return _IMP_atom.get_volume_from_residue_type(*args)
8972 """get_molarity(double n, double volume) -> double"""
8973 return _IMP_atom.get_molarity(*args)
8976 """get_kd(double na, double nb, double nab, double volume) -> double"""
8977 return _IMP_atom.get_kd(*args)
8980 """get_einstein_diffusion_coefficient(double r) -> double"""
8981 return _IMP_atom.get_einstein_diffusion_coefficient(*args)
8984 """get_einstein_rotational_diffusion_coefficient(double r) -> double"""
8985 return _IMP_atom.get_einstein_rotational_diffusion_coefficient(*args)
8989 get_diffusion_length(double D, double t) -> double
8990 get_diffusion_length(double D, double force, double t, double temp=273) -> double
8991 get_diffusion_length(double D, double force, double t) -> double
8993 return _IMP_atom.get_diffusion_length(*args)
8996 """get_diffusion_angle(double D, double dtfs) -> double"""
8997 return _IMP_atom.get_diffusion_angle(*args)
9000 """get_diffusion_coefficient(IMP::algebra::Vector3Ds const & displacements, double dt) -> double"""
9001 return _IMP_atom.get_diffusion_coefficient(*args)
9004 """get_rotational_diffusion_coefficient(IMP::algebra::Rotation3Ds const & displacements, double dt) -> double"""
9005 return _IMP_atom.get_rotational_diffusion_coefficient(*args)
9009 create_protein(Model m, std::string name, double resolution, int number_of_residues, int first_residue_index=0,
9010 double volume=-1, bool ismol=True) -> Hierarchy
9011 create_protein(Model m, std::string name, double resolution, int number_of_residues, int first_residue_index=0,
9012 double volume=-1) -> Hierarchy
9013 create_protein(Model m, std::string name, double resolution, int number_of_residues, int first_residue_index=0) -> Hierarchy
9014 create_protein(Model m, std::string name, double resolution, int number_of_residues) -> Hierarchy
9015 create_protein(Model m, std::string name, double resolution, IMP::Ints const domain_boundaries) -> Hierarchy
9017 return _IMP_atom.create_protein(*args)
9021 create_simplified_along_backbone(Hierarchy input, int num_res, bool keep_detailed=False) -> Hierarchy
9022 create_simplified_along_backbone(Hierarchy input, int num_res) -> Hierarchy
9023 create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments, bool keep_detailed=False) -> Hierarchy
9024 create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments) -> Hierarchy
9026 return _IMP_atom.create_simplified_along_backbone(*args)
9028 def get_molecule_name(*args):
9029 """get_molecule_name(Hierarchy h) -> std::string"""
9030 return _IMP_atom.get_molecule_name(*args)
9032 def get_residue_indexes(*args):
9033 """get_residue_indexes(Hierarchy h) -> IMP::Ints"""
9034 return _IMP_atom.get_residue_indexes(*args)
9036 def get_residue_type(*args):
9038 get_residue_type(char c) -> ResidueType
9039 get_residue_type(Hierarchy h) -> ResidueType
9041 return _IMP_atom.get_residue_type(*args)
9043 def get_chain_id(*args):
9044 """get_chain_id(Hierarchy h) -> int"""
9045 return _IMP_atom.get_chain_id(*args)
9047 def get_atom_type(*args):
9048 """get_atom_type(Hierarchy h) -> AtomType"""
9049 return _IMP_atom.get_atom_type(*args)
9051 def get_domain_name(*args):
9052 """get_domain_name(Hierarchy h) -> std::string"""
9053 return _IMP_atom.get_domain_name(*args)
9055 def get_copy_index(*args):
9056 """get_copy_index(Hierarchy h) -> int"""
9057 return _IMP_atom.get_copy_index(*args)
9061 create_excluded_volume_restraint(IMP::atom::Selections const & s) -> Restraint
9062 create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs, double resolution=-1) -> Restraint
9063 create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs) -> Restraint
9065 return _IMP_atom.create_excluded_volume_restraint(*args)
9069 setup_as_approximation(Particle h, IMP::kernel::ParticlesTemp const & other, double resolution=-1)
9070 setup_as_approximation(Particle h, IMP::kernel::ParticlesTemp const & other)
9071 setup_as_approximation(Hierarchy h, double resolution=-1)
9072 setup_as_approximation(Hierarchy h)
9074 return _IMP_atom.setup_as_approximation(*args)
9077 """transform(Hierarchy h, Transformation3D tr)"""
9078 return _IMP_atom.transform(*args)
9079 class _HierarchyTreeVertexIndex(_object):
9080 """Proxy of C++ IMP::atom::HierarchyTreeVertexIndex class"""
9081 __swig_setmethods__ = {}
9082 __setattr__ =
lambda self, name, value: _swig_setattr(self, _HierarchyTreeVertexIndex, name, value)
9083 __swig_getmethods__ = {}
9084 __getattr__ =
lambda self, name: _swig_getattr(self, _HierarchyTreeVertexIndex, name)
9085 __repr__ = _swig_repr
9087 """__init__(IMP::atom::HierarchyTreeVertexIndex self) -> _HierarchyTreeVertexIndex"""
9088 this = _IMP_atom.new__HierarchyTreeVertexIndex()
9089 try: self.this.append(this)
9090 except: self.this = this
9091 __swig_destroy__ = _IMP_atom.delete__HierarchyTreeVertexIndex
9092 __del__ =
lambda self :
None;
9093 _HierarchyTreeVertexIndex_swigregister = _IMP_atom._HierarchyTreeVertexIndex_swigregister
9094 _HierarchyTreeVertexIndex_swigregister(_HierarchyTreeVertexIndex)
9097 def get_vertex_index(*args):
9098 """get_vertex_index(IMP::atom::HierarchyTree const & g) -> _HierarchyTreeVertexIndex"""
9099 return _IMP_atom.get_vertex_index(*args)
9102 """get_hierarchy_tree(Hierarchy h) -> IMP::atom::HierarchyTree"""
9103 return _IMP_atom.get_hierarchy_tree(*args)
9105 """Proxy of C++ IMP::atom::HierarchyGeometry class"""
9106 __swig_setmethods__ = {}
9108 __setattr__ =
lambda self, name, value: _swig_setattr(self, HierarchyGeometry, name, value)
9109 __swig_getmethods__ = {}
9111 __getattr__ =
lambda self, name: _swig_getattr(self, HierarchyGeometry, name)
9112 def __init__(self, *args):
9114 __init__(IMP::atom::HierarchyGeometry self, Hierarchy d, double resolution=-1) -> HierarchyGeometry
9115 __init__(IMP::atom::HierarchyGeometry self, Hierarchy d) -> HierarchyGeometry
9117 this = _IMP_atom.new_HierarchyGeometry(*args)
9118 try: self.this.append(this)
9119 except: self.this = this
9120 def get_version_info(self):
9121 """get_version_info(HierarchyGeometry self) -> VersionInfo"""
9122 return _IMP_atom.HierarchyGeometry_get_version_info(self)
9124 __swig_destroy__ = _IMP_atom.delete_HierarchyGeometry
9125 __del__ =
lambda self :
None;
9127 """__str__(HierarchyGeometry self) -> std::string"""
9128 return _IMP_atom.HierarchyGeometry___str__(self)
9131 """__repr__(HierarchyGeometry self) -> std::string"""
9132 return _IMP_atom.HierarchyGeometry___repr__(self)
9135 return _object_cast_to_HierarchyGeometry(o)
9136 get_from = staticmethod(get_from)
9138 HierarchyGeometry_swigregister = _IMP_atom.HierarchyGeometry_swigregister
9139 HierarchyGeometry_swigregister(HierarchyGeometry)
9142 """Proxy of C++ IMP::atom::HierarchiesGeometry class"""
9143 __swig_setmethods__ = {}
9145 __setattr__ =
lambda self, name, value: _swig_setattr(self, HierarchiesGeometry, name, value)
9146 __swig_getmethods__ = {}
9148 __getattr__ =
lambda self, name: _swig_getattr(self, HierarchiesGeometry, name)
9149 def __init__(self, *args):
9151 __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc, double resolution=-1) -> HierarchiesGeometry
9152 __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc) -> HierarchiesGeometry
9154 this = _IMP_atom.new_HierarchiesGeometry(*args)
9155 try: self.this.append(this)
9156 except: self.this = this
9157 def get_version_info(self):
9158 """get_version_info(HierarchiesGeometry self) -> VersionInfo"""
9159 return _IMP_atom.HierarchiesGeometry_get_version_info(self)
9161 __swig_destroy__ = _IMP_atom.delete_HierarchiesGeometry
9162 __del__ =
lambda self :
None;
9164 """__str__(HierarchiesGeometry self) -> std::string"""
9165 return _IMP_atom.HierarchiesGeometry___str__(self)
9168 """__repr__(HierarchiesGeometry self) -> std::string"""
9169 return _IMP_atom.HierarchiesGeometry___repr__(self)
9172 return _object_cast_to_HierarchiesGeometry(o)
9173 get_from = staticmethod(get_from)
9175 HierarchiesGeometry_swigregister = _IMP_atom.HierarchiesGeometry_swigregister
9176 HierarchiesGeometry_swigregister(HierarchiesGeometry)
9178 class DopePairScore(_ADopeBase):
9179 """Proxy of C++ IMP::atom::DopePairScore class"""
9180 __swig_setmethods__ = {}
9181 for _s
in [_ADopeBase]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9182 __setattr__ =
lambda self, name, value: _swig_setattr(self, DopePairScore, name, value)
9183 __swig_getmethods__ = {}
9184 for _s
in [_ADopeBase]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9185 __getattr__ =
lambda self, name: _swig_getattr(self, DopePairScore, name)
9186 def __init__(self, *args):
9188 __init__(IMP::atom::DopePairScore self, double threshold=std::numeric_limits< double >::max()) -> DopePairScore
9189 __init__(IMP::atom::DopePairScore self) -> DopePairScore
9190 __init__(IMP::atom::DopePairScore self, double threshold, TextInput data_file) -> DopePairScore
9192 this = _IMP_atom.new_DopePairScore(*args)
9193 try: self.this.append(this)
9194 except: self.this = this
9196 """__str__(DopePairScore self) -> std::string"""
9197 return _IMP_atom.DopePairScore___str__(self)
9200 """__repr__(DopePairScore self) -> std::string"""
9201 return _IMP_atom.DopePairScore___repr__(self)
9204 return _object_cast_to_DopePairScore(o)
9205 get_from = staticmethod(get_from)
9207 __swig_destroy__ = _IMP_atom.delete_DopePairScore
9208 __del__ =
lambda self :
None;
9209 DopePairScore_swigregister = _IMP_atom.DopePairScore_swigregister
9210 DopePairScore_swigregister(DopePairScore)
9214 """add_dope_score_data(Hierarchy h)"""
9215 return _IMP_atom.add_dope_score_data(*args)
9217 """Proxy of C++ IMP::atom::SameResiduePairFilter class"""
9218 __swig_setmethods__ = {}
9220 __setattr__ =
lambda self, name, value: _swig_setattr(self, SameResiduePairFilter, name, value)
9221 __swig_getmethods__ = {}
9223 __getattr__ =
lambda self, name: _swig_getattr(self, SameResiduePairFilter, name)
9225 """__init__(IMP::atom::SameResiduePairFilter self) -> SameResiduePairFilter"""
9226 this = _IMP_atom.new_SameResiduePairFilter()
9227 try: self.this.append(this)
9228 except: self.this = this
9229 def get_value(self, *args):
9231 get_value(SameResiduePairFilter self, IMP::kernel::ParticlePair const & a) -> int
9232 get_value(SameResiduePairFilter self, IMP::kernel::ParticlePairsTemp const & o) -> IMP::Ints
9234 return _IMP_atom.SameResiduePairFilter_get_value(self, *args)
9236 def get_value_index(self, *args):
9238 get_value_index(SameResiduePairFilter self, Model m, IMP::kernel::ParticleIndexPair const & vt) -> int
9239 get_value_index(SameResiduePairFilter self, Model m, IMP::kernel::ParticleIndexPairs const & o) -> IMP::Ints
9241 return _IMP_atom.SameResiduePairFilter_get_value_index(self, *args)
9244 """get_input_particles(SameResiduePairFilter self, Particle arg2) -> IMP::kernel::ParticlesTemp"""
9245 return _IMP_atom.SameResiduePairFilter_get_input_particles(self, *args)
9248 """get_input_containers(SameResiduePairFilter self, Particle arg2) -> IMP::kernel::ContainersTemp"""
9249 return _IMP_atom.SameResiduePairFilter_get_input_containers(self, *args)
9251 def get_version_info(self):
9252 """get_version_info(SameResiduePairFilter self) -> VersionInfo"""
9253 return _IMP_atom.SameResiduePairFilter_get_version_info(self)
9255 def do_show(self, *args):
9256 """do_show(SameResiduePairFilter self, _ostream out)"""
9257 return _IMP_atom.SameResiduePairFilter_do_show(self, *args)
9259 __swig_destroy__ = _IMP_atom.delete_SameResiduePairFilter
9260 __del__ =
lambda self :
None;
9262 """__str__(SameResiduePairFilter self) -> std::string"""
9263 return _IMP_atom.SameResiduePairFilter___str__(self)
9266 """__repr__(SameResiduePairFilter self) -> std::string"""
9267 return _IMP_atom.SameResiduePairFilter___repr__(self)
9270 return _object_cast_to_SameResiduePairFilter(o)
9271 get_from = staticmethod(get_from)
9273 SameResiduePairFilter_swigregister = _IMP_atom.SameResiduePairFilter_swigregister
9274 SameResiduePairFilter_swigregister(SameResiduePairFilter)
9277 """Proxy of C++ IMP::atom::RemoveRigidMotionOptimizerState class"""
9278 __swig_setmethods__ = {}
9280 __setattr__ =
lambda self, name, value: _swig_setattr(self, RemoveRigidMotionOptimizerState, name, value)
9281 __swig_getmethods__ = {}
9283 __getattr__ =
lambda self, name: _swig_getattr(self, RemoveRigidMotionOptimizerState, name)
9284 def __init__(self, *args):
9285 """__init__(IMP::atom::RemoveRigidMotionOptimizerState self, IMP::kernel::ParticlesTemp const & pis, unsigned int skip_steps) -> RemoveRigidMotionOptimizerState"""
9286 this = _IMP_atom.new_RemoveRigidMotionOptimizerState(*args)
9287 try: self.this.append(this)
9288 except: self.this = this
9289 def set_skip_steps(self, *args):
9290 """set_skip_steps(RemoveRigidMotionOptimizerState self, unsigned int skip_steps)"""
9291 return _IMP_atom.RemoveRigidMotionOptimizerState_set_skip_steps(self, *args)
9293 def get_skip_steps(self):
9294 """get_skip_steps(RemoveRigidMotionOptimizerState self) -> unsigned int"""
9295 return _IMP_atom.RemoveRigidMotionOptimizerState_get_skip_steps(self)
9297 def set_particles(self, *args):
9298 """set_particles(RemoveRigidMotionOptimizerState self, IMP::kernel::Particles const & pis)"""
9299 return _IMP_atom.RemoveRigidMotionOptimizerState_set_particles(self, *args)
9301 def remove_rigid_motion(self):
9302 """remove_rigid_motion(RemoveRigidMotionOptimizerState self)"""
9303 return _IMP_atom.RemoveRigidMotionOptimizerState_remove_rigid_motion(self)
9305 def get_version_info(self):
9306 """get_version_info(RemoveRigidMotionOptimizerState self) -> VersionInfo"""
9307 return _IMP_atom.RemoveRigidMotionOptimizerState_get_version_info(self)
9309 def do_show(self, *args):
9310 """do_show(RemoveRigidMotionOptimizerState self, _ostream out)"""
9311 return _IMP_atom.RemoveRigidMotionOptimizerState_do_show(self, *args)
9313 __swig_destroy__ = _IMP_atom.delete_RemoveRigidMotionOptimizerState
9314 __del__ =
lambda self :
None;
9316 """__str__(RemoveRigidMotionOptimizerState self) -> std::string"""
9317 return _IMP_atom.RemoveRigidMotionOptimizerState___str__(self)
9320 """__repr__(RemoveRigidMotionOptimizerState self) -> std::string"""
9321 return _IMP_atom.RemoveRigidMotionOptimizerState___repr__(self)
9324 return _object_cast_to_RemoveRigidMotionOptimizerState(o)
9325 get_from = staticmethod(get_from)
9327 RemoveRigidMotionOptimizerState_swigregister = _IMP_atom.RemoveRigidMotionOptimizerState_swigregister
9328 RemoveRigidMotionOptimizerState_swigregister(RemoveRigidMotionOptimizerState)
9331 """Proxy of C++ IMP::atom::BerendsenThermostatOptimizerState class"""
9332 __swig_setmethods__ = {}
9334 __setattr__ =
lambda self, name, value: _swig_setattr(self, BerendsenThermostatOptimizerState, name, value)
9335 __swig_getmethods__ = {}
9337 __getattr__ =
lambda self, name: _swig_getattr(self, BerendsenThermostatOptimizerState, name)
9338 def __init__(self, *args):
9339 """__init__(IMP::atom::BerendsenThermostatOptimizerState self, IMP::kernel::Particles const & pis, double temperature, double tau) -> BerendsenThermostatOptimizerState"""
9340 this = _IMP_atom.new_BerendsenThermostatOptimizerState(*args)
9341 try: self.this.append(this)
9342 except: self.this = this
9343 def set_particles(self, *args):
9344 """set_particles(BerendsenThermostatOptimizerState self, IMP::kernel::Particles const & pis)"""
9345 return _IMP_atom.BerendsenThermostatOptimizerState_set_particles(self, *args)
9347 def get_temperature(self):
9348 """get_temperature(BerendsenThermostatOptimizerState self) -> double"""
9349 return _IMP_atom.BerendsenThermostatOptimizerState_get_temperature(self)
9352 """get_tau(BerendsenThermostatOptimizerState self) -> double"""
9353 return _IMP_atom.BerendsenThermostatOptimizerState_get_tau(self)
9355 def set_temperature(self, *args):
9356 """set_temperature(BerendsenThermostatOptimizerState self, double temperature)"""
9357 return _IMP_atom.BerendsenThermostatOptimizerState_set_temperature(self, *args)
9359 def set_tau(self, *args):
9360 """set_tau(BerendsenThermostatOptimizerState self, double tau)"""
9361 return _IMP_atom.BerendsenThermostatOptimizerState_set_tau(self, *args)
9363 def rescale_velocities(self):
9364 """rescale_velocities(BerendsenThermostatOptimizerState self)"""
9365 return _IMP_atom.BerendsenThermostatOptimizerState_rescale_velocities(self)
9367 def get_version_info(self):
9368 """get_version_info(BerendsenThermostatOptimizerState self) -> VersionInfo"""
9369 return _IMP_atom.BerendsenThermostatOptimizerState_get_version_info(self)
9371 def do_show(self, *args):
9372 """do_show(BerendsenThermostatOptimizerState self, _ostream out)"""
9373 return _IMP_atom.BerendsenThermostatOptimizerState_do_show(self, *args)
9375 __swig_destroy__ = _IMP_atom.delete_BerendsenThermostatOptimizerState
9376 __del__ =
lambda self :
None;
9378 """__str__(BerendsenThermostatOptimizerState self) -> std::string"""
9379 return _IMP_atom.BerendsenThermostatOptimizerState___str__(self)
9382 """__repr__(BerendsenThermostatOptimizerState self) -> std::string"""
9383 return _IMP_atom.BerendsenThermostatOptimizerState___repr__(self)
9386 return _object_cast_to_BerendsenThermostatOptimizerState(o)
9387 get_from = staticmethod(get_from)
9389 BerendsenThermostatOptimizerState_swigregister = _IMP_atom.BerendsenThermostatOptimizerState_swigregister
9390 BerendsenThermostatOptimizerState_swigregister(BerendsenThermostatOptimizerState)
9393 """Proxy of C++ IMP::atom::LangevinThermostatOptimizerState class"""
9394 __swig_setmethods__ = {}
9396 __setattr__ =
lambda self, name, value: _swig_setattr(self, LangevinThermostatOptimizerState, name, value)
9397 __swig_getmethods__ = {}
9399 __getattr__ =
lambda self, name: _swig_getattr(self, LangevinThermostatOptimizerState, name)
9400 def __init__(self, *args):
9401 """__init__(IMP::atom::LangevinThermostatOptimizerState self, IMP::kernel::ParticlesTemp const & pis, double temperature, double gamma) -> LangevinThermostatOptimizerState"""
9402 this = _IMP_atom.new_LangevinThermostatOptimizerState(*args)
9403 try: self.this.append(this)
9404 except: self.this = this
9405 def set_particles(self, *args):
9406 """set_particles(LangevinThermostatOptimizerState self, IMP::kernel::Particles const & pis)"""
9407 return _IMP_atom.LangevinThermostatOptimizerState_set_particles(self, *args)
9409 def get_temperature(self):
9410 """get_temperature(LangevinThermostatOptimizerState self) -> double"""
9411 return _IMP_atom.LangevinThermostatOptimizerState_get_temperature(self)
9413 def get_gamma(self):
9414 """get_gamma(LangevinThermostatOptimizerState self) -> double"""
9415 return _IMP_atom.LangevinThermostatOptimizerState_get_gamma(self)
9417 def set_temperature(self, *args):
9418 """set_temperature(LangevinThermostatOptimizerState self, double temperature)"""
9419 return _IMP_atom.LangevinThermostatOptimizerState_set_temperature(self, *args)
9421 def set_gamma(self, *args):
9422 """set_gamma(LangevinThermostatOptimizerState self, double gamma)"""
9423 return _IMP_atom.LangevinThermostatOptimizerState_set_gamma(self, *args)
9425 def rescale_velocities(self):
9426 """rescale_velocities(LangevinThermostatOptimizerState self)"""
9427 return _IMP_atom.LangevinThermostatOptimizerState_rescale_velocities(self)
9429 def get_version_info(self):
9430 """get_version_info(LangevinThermostatOptimizerState self) -> VersionInfo"""
9431 return _IMP_atom.LangevinThermostatOptimizerState_get_version_info(self)
9433 def do_show(self, *args):
9434 """do_show(LangevinThermostatOptimizerState self, _ostream out)"""
9435 return _IMP_atom.LangevinThermostatOptimizerState_do_show(self, *args)
9437 __swig_destroy__ = _IMP_atom.delete_LangevinThermostatOptimizerState
9438 __del__ =
lambda self :
None;
9440 """__str__(LangevinThermostatOptimizerState self) -> std::string"""
9441 return _IMP_atom.LangevinThermostatOptimizerState___str__(self)
9444 """__repr__(LangevinThermostatOptimizerState self) -> std::string"""
9445 return _IMP_atom.LangevinThermostatOptimizerState___repr__(self)
9448 return _object_cast_to_LangevinThermostatOptimizerState(o)
9449 get_from = staticmethod(get_from)
9451 LangevinThermostatOptimizerState_swigregister = _IMP_atom.LangevinThermostatOptimizerState_swigregister
9452 LangevinThermostatOptimizerState_swigregister(LangevinThermostatOptimizerState)
9455 """Proxy of C++ IMP::atom::PDBSelector class"""
9456 __swig_setmethods__ = {}
9457 for _s
in [
IMP.base.Object]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9458 __setattr__ =
lambda self, name, value: _swig_setattr(self, PDBSelector, name, value)
9459 __swig_getmethods__ = {}
9460 for _s
in [
IMP.base.Object]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9461 __getattr__ =
lambda self, name: _swig_getattr(self, PDBSelector, name)
9462 def __init__(self, *args):
9463 """__init__(IMP::atom::PDBSelector self, std::string name) -> PDBSelector"""
9464 if self.__class__ == PDBSelector:
9468 this = _IMP_atom.new_PDBSelector(_self, *args)
9469 try: self.this.append(this)
9470 except: self.this = this
9471 if self.__class__ != PDBSelector:
9473 IMP.base._director_objects.register(self)
9477 def get_is_selected(self, *args):
9478 """get_is_selected(PDBSelector self, std::string const & pdb_line) -> bool"""
9479 return _IMP_atom.PDBSelector_get_is_selected(self, *args)
9481 __swig_destroy__ = _IMP_atom.delete_PDBSelector
9482 __del__ =
lambda self :
None;
9484 """__str__(PDBSelector self) -> std::string"""
9485 return _IMP_atom.PDBSelector___str__(self)
9488 """__repr__(PDBSelector self) -> std::string"""
9489 return _IMP_atom.PDBSelector___repr__(self)
9492 return _object_cast_to_PDBSelector(o)
9493 get_from = staticmethod(get_from)
9495 def get_type_name(self):
9496 return self.__class__.__name__
9497 def do_show(self, out):
9499 def get_version_info(self):
9500 if"IMP::atom" ==
"IMP":
9501 return VersionInfo(
"python",
"0")
9503 return IMP.VersionInfo(
"python",
"0")
9505 return _object_cast_to_PDBSelector(o)
9506 get_from = staticmethod(get_from)
9508 def __disown__(self):
9510 _IMP_atom.disown_PDBSelector(self)
9511 return weakref_proxy(self)
9512 PDBSelector_swigregister = _IMP_atom.PDBSelector_swigregister
9513 PDBSelector_swigregister(PDBSelector)
9515 class NonAlternativePDBSelector(PDBSelector):
9516 """Proxy of C++ IMP::atom::NonAlternativePDBSelector class"""
9517 __swig_setmethods__ = {}
9518 for _s
in [PDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9519 __setattr__ =
lambda self, name, value: _swig_setattr(self, NonAlternativePDBSelector, name, value)
9520 __swig_getmethods__ = {}
9521 for _s
in [PDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9522 __getattr__ =
lambda self, name: _swig_getattr(self, NonAlternativePDBSelector, name)
9523 def __init__(self, *args):
9525 __init__(IMP::atom::NonAlternativePDBSelector self, std::string name) -> NonAlternativePDBSelector
9526 __init__(IMP::atom::NonAlternativePDBSelector self) -> NonAlternativePDBSelector
9528 this = _IMP_atom.new_NonAlternativePDBSelector(*args)
9529 try: self.this.append(this)
9530 except: self.this = this
9531 def get_version_info(self):
9532 """get_version_info(NonAlternativePDBSelector self) -> VersionInfo"""
9533 return _IMP_atom.NonAlternativePDBSelector_get_version_info(self)
9535 __swig_destroy__ = _IMP_atom.delete_NonAlternativePDBSelector
9536 __del__ =
lambda self :
None;
9538 """__str__(NonAlternativePDBSelector self) -> std::string"""
9539 return _IMP_atom.NonAlternativePDBSelector___str__(self)
9542 """__repr__(NonAlternativePDBSelector self) -> std::string"""
9543 return _IMP_atom.NonAlternativePDBSelector___repr__(self)
9546 return _object_cast_to_NonAlternativePDBSelector(o)
9547 get_from = staticmethod(get_from)
9549 NonAlternativePDBSelector_swigregister = _IMP_atom.NonAlternativePDBSelector_swigregister
9550 NonAlternativePDBSelector_swigregister(NonAlternativePDBSelector)
9552 class ATOMPDBSelector(NonAlternativePDBSelector):
9553 """Proxy of C++ IMP::atom::ATOMPDBSelector class"""
9554 __swig_setmethods__ = {}
9555 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9556 __setattr__ =
lambda self, name, value: _swig_setattr(self, ATOMPDBSelector, name, value)
9557 __swig_getmethods__ = {}
9558 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9559 __getattr__ =
lambda self, name: _swig_getattr(self, ATOMPDBSelector, name)
9560 def __init__(self, *args):
9562 __init__(IMP::atom::ATOMPDBSelector self, std::string name) -> ATOMPDBSelector
9563 __init__(IMP::atom::ATOMPDBSelector self) -> ATOMPDBSelector
9565 this = _IMP_atom.new_ATOMPDBSelector(*args)
9566 try: self.this.append(this)
9567 except: self.this = this
9568 __swig_destroy__ = _IMP_atom.delete_ATOMPDBSelector
9569 __del__ =
lambda self :
None;
9571 """__str__(ATOMPDBSelector self) -> std::string"""
9572 return _IMP_atom.ATOMPDBSelector___str__(self)
9575 """__repr__(ATOMPDBSelector self) -> std::string"""
9576 return _IMP_atom.ATOMPDBSelector___repr__(self)
9579 return _object_cast_to_ATOMPDBSelector(o)
9580 get_from = staticmethod(get_from)
9582 ATOMPDBSelector_swigregister = _IMP_atom.ATOMPDBSelector_swigregister
9583 ATOMPDBSelector_swigregister(ATOMPDBSelector)
9585 class CAlphaPDBSelector(NonAlternativePDBSelector):
9586 """Proxy of C++ IMP::atom::CAlphaPDBSelector class"""
9587 __swig_setmethods__ = {}
9588 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9589 __setattr__ =
lambda self, name, value: _swig_setattr(self, CAlphaPDBSelector, name, value)
9590 __swig_getmethods__ = {}
9591 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9592 __getattr__ =
lambda self, name: _swig_getattr(self, CAlphaPDBSelector, name)
9593 def __init__(self, *args):
9595 __init__(IMP::atom::CAlphaPDBSelector self, std::string name) -> CAlphaPDBSelector
9596 __init__(IMP::atom::CAlphaPDBSelector self) -> CAlphaPDBSelector
9598 this = _IMP_atom.new_CAlphaPDBSelector(*args)
9599 try: self.this.append(this)
9600 except: self.this = this
9601 __swig_destroy__ = _IMP_atom.delete_CAlphaPDBSelector
9602 __del__ =
lambda self :
None;
9604 """__str__(CAlphaPDBSelector self) -> std::string"""
9605 return _IMP_atom.CAlphaPDBSelector___str__(self)
9608 """__repr__(CAlphaPDBSelector self) -> std::string"""
9609 return _IMP_atom.CAlphaPDBSelector___repr__(self)
9612 return _object_cast_to_CAlphaPDBSelector(o)
9613 get_from = staticmethod(get_from)
9615 CAlphaPDBSelector_swigregister = _IMP_atom.CAlphaPDBSelector_swigregister
9616 CAlphaPDBSelector_swigregister(CAlphaPDBSelector)
9618 class CBetaPDBSelector(NonAlternativePDBSelector):
9619 """Proxy of C++ IMP::atom::CBetaPDBSelector class"""
9620 __swig_setmethods__ = {}
9621 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9622 __setattr__ =
lambda self, name, value: _swig_setattr(self, CBetaPDBSelector, name, value)
9623 __swig_getmethods__ = {}
9624 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9625 __getattr__ =
lambda self, name: _swig_getattr(self, CBetaPDBSelector, name)
9626 def __init__(self, *args):
9628 __init__(IMP::atom::CBetaPDBSelector self, std::string name) -> CBetaPDBSelector
9629 __init__(IMP::atom::CBetaPDBSelector self) -> CBetaPDBSelector
9631 this = _IMP_atom.new_CBetaPDBSelector(*args)
9632 try: self.this.append(this)
9633 except: self.this = this
9634 __swig_destroy__ = _IMP_atom.delete_CBetaPDBSelector
9635 __del__ =
lambda self :
None;
9637 """__str__(CBetaPDBSelector self) -> std::string"""
9638 return _IMP_atom.CBetaPDBSelector___str__(self)
9641 """__repr__(CBetaPDBSelector self) -> std::string"""
9642 return _IMP_atom.CBetaPDBSelector___repr__(self)
9645 return _object_cast_to_CBetaPDBSelector(o)
9646 get_from = staticmethod(get_from)
9648 CBetaPDBSelector_swigregister = _IMP_atom.CBetaPDBSelector_swigregister
9649 CBetaPDBSelector_swigregister(CBetaPDBSelector)
9651 class CPDBSelector(NonAlternativePDBSelector):
9652 """Proxy of C++ IMP::atom::CPDBSelector class"""
9653 __swig_setmethods__ = {}
9654 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9655 __setattr__ =
lambda self, name, value: _swig_setattr(self, CPDBSelector, name, value)
9656 __swig_getmethods__ = {}
9657 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9658 __getattr__ =
lambda self, name: _swig_getattr(self, CPDBSelector, name)
9659 def __init__(self, *args):
9661 __init__(IMP::atom::CPDBSelector self, std::string name) -> CPDBSelector
9662 __init__(IMP::atom::CPDBSelector self) -> CPDBSelector
9664 this = _IMP_atom.new_CPDBSelector(*args)
9665 try: self.this.append(this)
9666 except: self.this = this
9667 __swig_destroy__ = _IMP_atom.delete_CPDBSelector
9668 __del__ =
lambda self :
None;
9670 """__str__(CPDBSelector self) -> std::string"""
9671 return _IMP_atom.CPDBSelector___str__(self)
9674 """__repr__(CPDBSelector self) -> std::string"""
9675 return _IMP_atom.CPDBSelector___repr__(self)
9678 return _object_cast_to_CPDBSelector(o)
9679 get_from = staticmethod(get_from)
9681 CPDBSelector_swigregister = _IMP_atom.CPDBSelector_swigregister
9682 CPDBSelector_swigregister(CPDBSelector)
9684 class NPDBSelector(NonAlternativePDBSelector):
9685 """Proxy of C++ IMP::atom::NPDBSelector class"""
9686 __swig_setmethods__ = {}
9687 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9688 __setattr__ =
lambda self, name, value: _swig_setattr(self, NPDBSelector, name, value)
9689 __swig_getmethods__ = {}
9690 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9691 __getattr__ =
lambda self, name: _swig_getattr(self, NPDBSelector, name)
9692 def __init__(self, *args):
9694 __init__(IMP::atom::NPDBSelector self, std::string name) -> NPDBSelector
9695 __init__(IMP::atom::NPDBSelector self) -> NPDBSelector
9697 this = _IMP_atom.new_NPDBSelector(*args)
9698 try: self.this.append(this)
9699 except: self.this = this
9700 __swig_destroy__ = _IMP_atom.delete_NPDBSelector
9701 __del__ =
lambda self :
None;
9703 """__str__(NPDBSelector self) -> std::string"""
9704 return _IMP_atom.NPDBSelector___str__(self)
9707 """__repr__(NPDBSelector self) -> std::string"""
9708 return _IMP_atom.NPDBSelector___repr__(self)
9711 return _object_cast_to_NPDBSelector(o)
9712 get_from = staticmethod(get_from)
9714 NPDBSelector_swigregister = _IMP_atom.NPDBSelector_swigregister
9715 NPDBSelector_swigregister(NPDBSelector)
9717 class AllPDBSelector(PDBSelector):
9718 """Proxy of C++ IMP::atom::AllPDBSelector class"""
9719 __swig_setmethods__ = {}
9720 for _s
in [PDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9721 __setattr__ =
lambda self, name, value: _swig_setattr(self, AllPDBSelector, name, value)
9722 __swig_getmethods__ = {}
9723 for _s
in [PDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9724 __getattr__ =
lambda self, name: _swig_getattr(self, AllPDBSelector, name)
9725 def __init__(self, *args):
9727 __init__(IMP::atom::AllPDBSelector self, std::string name) -> AllPDBSelector
9728 __init__(IMP::atom::AllPDBSelector self) -> AllPDBSelector
9730 this = _IMP_atom.new_AllPDBSelector(*args)
9731 try: self.this.append(this)
9732 except: self.this = this
9733 def get_version_info(self):
9734 """get_version_info(AllPDBSelector self) -> VersionInfo"""
9735 return _IMP_atom.AllPDBSelector_get_version_info(self)
9737 __swig_destroy__ = _IMP_atom.delete_AllPDBSelector
9738 __del__ =
lambda self :
None;
9740 """__str__(AllPDBSelector self) -> std::string"""
9741 return _IMP_atom.AllPDBSelector___str__(self)
9744 """__repr__(AllPDBSelector self) -> std::string"""
9745 return _IMP_atom.AllPDBSelector___repr__(self)
9748 return _object_cast_to_AllPDBSelector(o)
9749 get_from = staticmethod(get_from)
9751 AllPDBSelector_swigregister = _IMP_atom.AllPDBSelector_swigregister
9752 AllPDBSelector_swigregister(AllPDBSelector)
9754 class ChainPDBSelector(NonAlternativePDBSelector):
9755 """Proxy of C++ IMP::atom::ChainPDBSelector class"""
9756 __swig_setmethods__ = {}
9757 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9758 __setattr__ =
lambda self, name, value: _swig_setattr(self, ChainPDBSelector, name, value)
9759 __swig_getmethods__ = {}
9760 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9761 __getattr__ =
lambda self, name: _swig_getattr(self, ChainPDBSelector, name)
9762 __swig_destroy__ = _IMP_atom.delete_ChainPDBSelector
9763 __del__ =
lambda self :
None;
9764 def __init__(self, *args):
9766 __init__(IMP::atom::ChainPDBSelector self, std::string const & chains, std::string name="ChainPDBSelector%1%") -> ChainPDBSelector
9767 __init__(IMP::atom::ChainPDBSelector self, std::string const & chains) -> ChainPDBSelector
9769 this = _IMP_atom.new_ChainPDBSelector(*args)
9770 try: self.this.append(this)
9771 except: self.this = this
9773 """__str__(ChainPDBSelector self) -> std::string"""
9774 return _IMP_atom.ChainPDBSelector___str__(self)
9777 """__repr__(ChainPDBSelector self) -> std::string"""
9778 return _IMP_atom.ChainPDBSelector___repr__(self)
9781 return _object_cast_to_ChainPDBSelector(o)
9782 get_from = staticmethod(get_from)
9784 ChainPDBSelector_swigregister = _IMP_atom.ChainPDBSelector_swigregister
9785 ChainPDBSelector_swigregister(ChainPDBSelector)
9787 class WaterPDBSelector(NonAlternativePDBSelector):
9788 """Proxy of C++ IMP::atom::WaterPDBSelector class"""
9789 __swig_setmethods__ = {}
9790 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9791 __setattr__ =
lambda self, name, value: _swig_setattr(self, WaterPDBSelector, name, value)
9792 __swig_getmethods__ = {}
9793 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9794 __getattr__ =
lambda self, name: _swig_getattr(self, WaterPDBSelector, name)
9795 def __init__(self, *args):
9797 __init__(IMP::atom::WaterPDBSelector self, std::string name) -> WaterPDBSelector
9798 __init__(IMP::atom::WaterPDBSelector self) -> WaterPDBSelector
9800 this = _IMP_atom.new_WaterPDBSelector(*args)
9801 try: self.this.append(this)
9802 except: self.this = this
9803 __swig_destroy__ = _IMP_atom.delete_WaterPDBSelector
9804 __del__ =
lambda self :
None;
9806 """__str__(WaterPDBSelector self) -> std::string"""
9807 return _IMP_atom.WaterPDBSelector___str__(self)
9810 """__repr__(WaterPDBSelector self) -> std::string"""
9811 return _IMP_atom.WaterPDBSelector___repr__(self)
9814 return _object_cast_to_WaterPDBSelector(o)
9815 get_from = staticmethod(get_from)
9817 WaterPDBSelector_swigregister = _IMP_atom.WaterPDBSelector_swigregister
9818 WaterPDBSelector_swigregister(WaterPDBSelector)
9820 class HydrogenPDBSelector(NonAlternativePDBSelector):
9821 """Proxy of C++ IMP::atom::HydrogenPDBSelector class"""
9822 __swig_setmethods__ = {}
9823 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9824 __setattr__ =
lambda self, name, value: _swig_setattr(self, HydrogenPDBSelector, name, value)
9825 __swig_getmethods__ = {}
9826 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9827 __getattr__ =
lambda self, name: _swig_getattr(self, HydrogenPDBSelector, name)
9828 def __init__(self, *args):
9830 __init__(IMP::atom::HydrogenPDBSelector self, std::string name) -> HydrogenPDBSelector
9831 __init__(IMP::atom::HydrogenPDBSelector self) -> HydrogenPDBSelector
9833 this = _IMP_atom.new_HydrogenPDBSelector(*args)
9834 try: self.this.append(this)
9835 except: self.this = this
9836 __swig_destroy__ = _IMP_atom.delete_HydrogenPDBSelector
9837 __del__ =
lambda self :
None;
9839 """__str__(HydrogenPDBSelector self) -> std::string"""
9840 return _IMP_atom.HydrogenPDBSelector___str__(self)
9843 """__repr__(HydrogenPDBSelector self) -> std::string"""
9844 return _IMP_atom.HydrogenPDBSelector___repr__(self)
9847 return _object_cast_to_HydrogenPDBSelector(o)
9848 get_from = staticmethod(get_from)
9850 HydrogenPDBSelector_swigregister = _IMP_atom.HydrogenPDBSelector_swigregister
9851 HydrogenPDBSelector_swigregister(HydrogenPDBSelector)
9853 class NonWaterNonHydrogenPDBSelector(NonAlternativePDBSelector):
9854 """Proxy of C++ IMP::atom::NonWaterNonHydrogenPDBSelector class"""
9855 __swig_setmethods__ = {}
9856 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9857 __setattr__ =
lambda self, name, value: _swig_setattr(self, NonWaterNonHydrogenPDBSelector, name, value)
9858 __swig_getmethods__ = {}
9859 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9860 __getattr__ =
lambda self, name: _swig_getattr(self, NonWaterNonHydrogenPDBSelector, name)
9861 __swig_destroy__ = _IMP_atom.delete_NonWaterNonHydrogenPDBSelector
9862 __del__ =
lambda self :
None;
9863 def __init__(self, *args):
9865 __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self, std::string name) -> NonWaterNonHydrogenPDBSelector
9866 __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self) -> NonWaterNonHydrogenPDBSelector
9868 this = _IMP_atom.new_NonWaterNonHydrogenPDBSelector(*args)
9869 try: self.this.append(this)
9870 except: self.this = this
9872 """__str__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
9873 return _IMP_atom.NonWaterNonHydrogenPDBSelector___str__(self)
9876 """__repr__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
9877 return _IMP_atom.NonWaterNonHydrogenPDBSelector___repr__(self)
9880 return _object_cast_to_NonWaterNonHydrogenPDBSelector(o)
9881 get_from = staticmethod(get_from)
9883 NonWaterNonHydrogenPDBSelector_swigregister = _IMP_atom.NonWaterNonHydrogenPDBSelector_swigregister
9884 NonWaterNonHydrogenPDBSelector_swigregister(NonWaterNonHydrogenPDBSelector)
9886 class NonWaterPDBSelector(NonAlternativePDBSelector):
9887 """Proxy of C++ IMP::atom::NonWaterPDBSelector class"""
9888 __swig_setmethods__ = {}
9889 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9890 __setattr__ =
lambda self, name, value: _swig_setattr(self, NonWaterPDBSelector, name, value)
9891 __swig_getmethods__ = {}
9892 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9893 __getattr__ =
lambda self, name: _swig_getattr(self, NonWaterPDBSelector, name)
9894 __swig_destroy__ = _IMP_atom.delete_NonWaterPDBSelector
9895 __del__ =
lambda self :
None;
9896 def __init__(self, *args):
9898 __init__(IMP::atom::NonWaterPDBSelector self, std::string name) -> NonWaterPDBSelector
9899 __init__(IMP::atom::NonWaterPDBSelector self) -> NonWaterPDBSelector
9901 this = _IMP_atom.new_NonWaterPDBSelector(*args)
9902 try: self.this.append(this)
9903 except: self.this = this
9905 """__str__(NonWaterPDBSelector self) -> std::string"""
9906 return _IMP_atom.NonWaterPDBSelector___str__(self)
9909 """__repr__(NonWaterPDBSelector self) -> std::string"""
9910 return _IMP_atom.NonWaterPDBSelector___repr__(self)
9913 return _object_cast_to_NonWaterPDBSelector(o)
9914 get_from = staticmethod(get_from)
9916 NonWaterPDBSelector_swigregister = _IMP_atom.NonWaterPDBSelector_swigregister
9917 NonWaterPDBSelector_swigregister(NonWaterPDBSelector)
9919 class PPDBSelector(NonAlternativePDBSelector):
9920 """Proxy of C++ IMP::atom::PPDBSelector class"""
9921 __swig_setmethods__ = {}
9922 for _s
in [NonAlternativePDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9923 __setattr__ =
lambda self, name, value: _swig_setattr(self, PPDBSelector, name, value)
9924 __swig_getmethods__ = {}
9925 for _s
in [NonAlternativePDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9926 __getattr__ =
lambda self, name: _swig_getattr(self, PPDBSelector, name)
9927 def __init__(self, *args):
9929 __init__(IMP::atom::PPDBSelector self, std::string name) -> PPDBSelector
9930 __init__(IMP::atom::PPDBSelector self) -> PPDBSelector
9932 this = _IMP_atom.new_PPDBSelector(*args)
9933 try: self.this.append(this)
9934 except: self.this = this
9935 __swig_destroy__ = _IMP_atom.delete_PPDBSelector
9936 __del__ =
lambda self :
None;
9938 """__str__(PPDBSelector self) -> std::string"""
9939 return _IMP_atom.PPDBSelector___str__(self)
9942 """__repr__(PPDBSelector self) -> std::string"""
9943 return _IMP_atom.PPDBSelector___repr__(self)
9946 return _object_cast_to_PPDBSelector(o)
9947 get_from = staticmethod(get_from)
9949 PPDBSelector_swigregister = _IMP_atom.PPDBSelector_swigregister
9950 PPDBSelector_swigregister(PPDBSelector)
9952 class AndPDBSelector(PDBSelector):
9953 """Proxy of C++ IMP::atom::AndPDBSelector class"""
9954 __swig_setmethods__ = {}
9955 for _s
in [PDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9956 __setattr__ =
lambda self, name, value: _swig_setattr(self, AndPDBSelector, name, value)
9957 __swig_getmethods__ = {}
9958 for _s
in [PDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9959 __getattr__ =
lambda self, name: _swig_getattr(self, AndPDBSelector, name)
9960 def get_version_info(self):
9961 """get_version_info(AndPDBSelector self) -> VersionInfo"""
9962 return _IMP_atom.AndPDBSelector_get_version_info(self)
9964 __swig_destroy__ = _IMP_atom.delete_AndPDBSelector
9965 __del__ =
lambda self :
None;
9966 def __init__(self, *args):
9967 """__init__(IMP::atom::AndPDBSelector self, PDBSelector a, PDBSelector b) -> AndPDBSelector"""
9968 this = _IMP_atom.new_AndPDBSelector(*args)
9969 try: self.this.append(this)
9970 except: self.this = this
9972 """__str__(AndPDBSelector self) -> std::string"""
9973 return _IMP_atom.AndPDBSelector___str__(self)
9976 """__repr__(AndPDBSelector self) -> std::string"""
9977 return _IMP_atom.AndPDBSelector___repr__(self)
9980 return _object_cast_to_AndPDBSelector(o)
9981 get_from = staticmethod(get_from)
9983 AndPDBSelector_swigregister = _IMP_atom.AndPDBSelector_swigregister
9984 AndPDBSelector_swigregister(AndPDBSelector)
9986 class OrPDBSelector(PDBSelector):
9987 """Proxy of C++ IMP::atom::OrPDBSelector class"""
9988 __swig_setmethods__ = {}
9989 for _s
in [PDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
9990 __setattr__ =
lambda self, name, value: _swig_setattr(self, OrPDBSelector, name, value)
9991 __swig_getmethods__ = {}
9992 for _s
in [PDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
9993 __getattr__ =
lambda self, name: _swig_getattr(self, OrPDBSelector, name)
9994 def get_version_info(self):
9995 """get_version_info(OrPDBSelector self) -> VersionInfo"""
9996 return _IMP_atom.OrPDBSelector_get_version_info(self)
9998 __swig_destroy__ = _IMP_atom.delete_OrPDBSelector
9999 __del__ =
lambda self :
None;
10000 def __init__(self, *args):
10001 """__init__(IMP::atom::OrPDBSelector self, PDBSelector a, PDBSelector b) -> OrPDBSelector"""
10002 this = _IMP_atom.new_OrPDBSelector(*args)
10003 try: self.this.append(this)
10004 except: self.this = this
10006 """__str__(OrPDBSelector self) -> std::string"""
10007 return _IMP_atom.OrPDBSelector___str__(self)
10009 def __repr__(self):
10010 """__repr__(OrPDBSelector self) -> std::string"""
10011 return _IMP_atom.OrPDBSelector___repr__(self)
10014 return _object_cast_to_OrPDBSelector(o)
10015 get_from = staticmethod(get_from)
10017 OrPDBSelector_swigregister = _IMP_atom.OrPDBSelector_swigregister
10018 OrPDBSelector_swigregister(OrPDBSelector)
10020 class NotPDBSelector(PDBSelector):
10021 """Proxy of C++ IMP::atom::NotPDBSelector class"""
10022 __swig_setmethods__ = {}
10023 for _s
in [PDBSelector]: __swig_setmethods__.update(getattr(_s,
'__swig_setmethods__',{}))
10024 __setattr__ =
lambda self, name, value: _swig_setattr(self, NotPDBSelector, name, value)
10025 __swig_getmethods__ = {}
10026 for _s
in [PDBSelector]: __swig_getmethods__.update(getattr(_s,
'__swig_getmethods__',{}))
10027 __getattr__ =
lambda self, name: _swig_getattr(self, NotPDBSelector, name)
10028 def get_version_info(self):
10029 """get_version_info(NotPDBSelector self) -> VersionInfo"""
10030 return _IMP_atom.NotPDBSelector_get_version_info(self)
10032 __swig_destroy__ = _IMP_atom.delete_NotPDBSelector
10033 __del__ =
lambda self :
None;
10034 def __init__(self, *args):
10035 """__init__(IMP::atom::NotPDBSelector self, PDBSelector a) -> NotPDBSelector"""
10036 this = _IMP_atom.new_NotPDBSelector(*args)
10037 try: self.this.append(this)
10038 except: self.this = this
10040 """__str__(NotPDBSelector self) -> std::string"""
10041 return _IMP_atom.NotPDBSelector___str__(self)
10043 def __repr__(self):
10044 """__repr__(NotPDBSelector self) -> std::string"""
10045 return _IMP_atom.NotPDBSelector___repr__(self)
10048 return _object_cast_to_NotPDBSelector(o)
10049 get_from = staticmethod(get_from)
10051 NotPDBSelector_swigregister = _IMP_atom.NotPDBSelector_swigregister
10052 NotPDBSelector_swigregister(NotPDBSelector)
10057 read_pdb(TextInput input, Model model) -> Hierarchy
10058 read_pdb(TextInput input, int model, Hierarchy h)
10059 read_pdb(TextInput input, Model model, PDBSelector selector, bool select_first_model=True,
10060 bool no_radii=False) -> Hierarchy
10061 read_pdb(TextInput input, Model model, PDBSelector selector, bool select_first_model=True) -> Hierarchy
10062 read_pdb(TextInput input, Model model, PDBSelector selector) -> Hierarchy
10064 return _IMP_atom.read_pdb(*args)
10068 read_multimodel_pdb(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> IMP::atom::Hierarchies
10069 read_multimodel_pdb(TextInput input, Model model, PDBSelector selector) -> IMP::atom::Hierarchies
10070 read_multimodel_pdb(TextInput input, Model model) -> IMP::atom::Hierarchies
10072 return _IMP_atom.read_multimodel_pdb(*args)
10076 write_pdb(Selection mhd, TextOutput out, unsigned int model=0)
10077 write_pdb(Selection mhd, TextOutput out)
10079 return _IMP_atom.write_pdb(*args)
10083 write_pdb_of_c_alphas(Selection mhd, TextOutput out, unsigned int model=0)
10084 write_pdb_of_c_alphas(Selection mhd, TextOutput out)
10086 return _IMP_atom.write_pdb_of_c_alphas(*args)
10089 """write_multimodel_pdb(IMP::atom::Hierarchies const & mhd, TextOutput out)"""
10090 return _IMP_atom.write_multimodel_pdb(*args)
10092 def get_pdb_string(*args):
10094 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_C, ResidueType rt=ALA, char chain=' ', int res_index=1,
10095 char res_icode=' ', double occpancy=1.00, double tempFactor=0.00,
10096 IMP::atom::Element e=C) -> std::string
10097 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_C, ResidueType rt=ALA, char chain=' ', int res_index=1,
10098 char res_icode=' ', double occpancy=1.00, double tempFactor=0.00) -> std::string
10099 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_C, ResidueType rt=ALA, char chain=' ', int res_index=1,
10100 char res_icode=' ', double occpancy=1.00) -> std::string
10101 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_C, ResidueType rt=ALA, char chain=' ', int res_index=1,
10102 char res_icode=' ') -> std::string
10103 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_C, ResidueType rt=ALA, char chain=' ', int res_index=1) -> std::string
10104 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_C, ResidueType rt=ALA, char chain=' ') -> std::string
10105 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_C, ResidueType rt=ALA) -> std::string
10106 get_pdb_string(Vector3D v, int index=-1, AtomType at=AT_C) -> std::string
10107 get_pdb_string(Vector3D v, int index=-1) -> std::string
10108 get_pdb_string(Vector3D v) -> std::string
10110 return _IMP_atom.get_pdb_string(*args)
10112 def get_pdb_conect_record_string(*args):
10113 """get_pdb_conect_record_string(int arg1, int arg2) -> std::string"""
10114 return _IMP_atom.get_pdb_conect_record_string(*args)
10116 """Proxy of C++ IMP::atom::WritePDBOptimizerState class"""
10117 __swig_setmethods__ = {}
10119 __setattr__ =
lambda self, name, value: _swig_setattr(self, WritePDBOptimizerState, name, value)
10120 __swig_getmethods__ = {}
10122 __getattr__ =
lambda self, name: _swig_getattr(self, WritePDBOptimizerState, name)
10123 def __init__(self, *args):
10124 """__init__(IMP::atom::WritePDBOptimizerState self, IMP::atom::Hierarchies const & mh, std::string file_name) -> WritePDBOptimizerState"""
10125 this = _IMP_atom.new_WritePDBOptimizerState(*args)
10126 try: self.this.append(this)
10127 except: self.this = this
10128 def set_skip_steps(self, *args):
10129 """set_skip_steps(WritePDBOptimizerState self, unsigned int k)"""
10130 return _IMP_atom.WritePDBOptimizerState_set_skip_steps(self, *args)
10132 def set_period(self, *args):
10133 """set_period(WritePDBOptimizerState self, unsigned int p)"""
10134 return _IMP_atom.WritePDBOptimizerState_set_period(self, *args)
10136 def write(self, *args):
10138 write(WritePDBOptimizerState self, std::string file_name, unsigned int call=0, bool append=False)
10139 write(WritePDBOptimizerState self, std::string file_name, unsigned int call=0)
10140 write(WritePDBOptimizerState self, std::string file_name)
10142 return _IMP_atom.WritePDBOptimizerState_write(self, *args)
10144 def get_version_info(self):
10145 """get_version_info(WritePDBOptimizerState self) -> VersionInfo"""
10146 return _IMP_atom.WritePDBOptimizerState_get_version_info(self)
10148 __swig_destroy__ = _IMP_atom.delete_WritePDBOptimizerState
10149 __del__ =
lambda self :
None;
10151 """__str__(WritePDBOptimizerState self) -> std::string"""
10152 return _IMP_atom.WritePDBOptimizerState___str__(self)
10154 def __repr__(self):
10155 """__repr__(WritePDBOptimizerState self) -> std::string"""
10156 return _IMP_atom.WritePDBOptimizerState___repr__(self)
10159 return _object_cast_to_WritePDBOptimizerState(o)
10160 get_from = staticmethod(get_from)
10162 WritePDBOptimizerState_swigregister = _IMP_atom.WritePDBOptimizerState_swigregister
10163 WritePDBOptimizerState_swigregister(WritePDBOptimizerState)
10167 """get_kt(double T) -> double"""
10168 return _IMP_atom.get_kt(*args)
10170 def show_molecular_hierarchy(*args):
10172 show_molecular_hierarchy(Hierarchy h, _ostream out=std::cout) -> _ostream
10173 show_molecular_hierarchy(Hierarchy h) -> _ostream
10175 return _IMP_atom.show_molecular_hierarchy(*args)
10176 class CHARMMBond(_object):
10177 """Proxy of C++ IMP::atom::CHARMMConnection<(2)> class"""
10178 __swig_setmethods__ = {}
10179 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMBond, name, value)
10180 __swig_getmethods__ = {}
10181 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMBond, name)
10182 __repr__ = _swig_repr
10183 def __init__(self, *args):
10184 """__init__(IMP::atom::CHARMMConnection<(2)> self, IMP::Strings const & atoms) -> CHARMMBond"""
10185 this = _IMP_atom.new_CHARMMBond(*args)
10186 try: self.this.append(this)
10187 except: self.this = this
10188 def get_endpoint(self, *args):
10189 """get_endpoint(CHARMMBond self, unsigned int i) -> CHARMMBondEndpoint"""
10190 return _IMP_atom.CHARMMBond_get_endpoint(self, *args)
10192 def get_contains_atom(self, *args):
10193 """get_contains_atom(CHARMMBond self, std::string name) -> bool"""
10194 return _IMP_atom.CHARMMBond_get_contains_atom(self, *args)
10196 def show(self, *args):
10198 show(CHARMMBond self, _ostream out=std::cout)
10199 show(CHARMMBond self)
10201 return _IMP_atom.CHARMMBond_show(self, *args)
10203 __swig_destroy__ = _IMP_atom.delete_CHARMMBond
10204 __del__ =
lambda self :
None;
10205 CHARMMBond_swigregister = _IMP_atom.CHARMMBond_swigregister
10206 CHARMMBond_swigregister(CHARMMBond)
10208 class CHARMMAngle(_object):
10209 """Proxy of C++ IMP::atom::CHARMMConnection<(3)> class"""
10210 __swig_setmethods__ = {}
10211 __setattr__ =
lambda self, name, value: _swig_setattr(self, CHARMMAngle, name, value)
10212 __swig_getmethods__ = {}
10213 __getattr__ =
lambda self, name: _swig_getattr(self, CHARMMAngle, name)
10214 __repr__ = _swig_repr
10215 def __init__(self, *args):
10216 """__init__(IMP::atom::CHARMMConnection<(3)> self, IMP::Strings const & atoms) -> CHARMMAngle"""
10217 this = _IMP_atom.new_CHARMMAngle(*args)
10218 try: self.this.append(this)
10219 except: self.this = this
10220 def get_endpoint(self, *args):
10221 """get_endpoint(CHARMMAngle self, unsigned int i) -> CHARMMBondEndpoint"""
10222 return _IMP_atom.CHARMMAngle_get_endpoint(self, *args)
10224 def get_contains_atom(self, *args):
10225 """get_contains_atom(CHARMMAngle self, std::string name) -> bool"""
10226 return _IMP_atom.CHARMMAngle_get_contains_atom(self, *args)
10228 def show(self, *args):
10230 show(CHARMMAngle self, _ostream out=std::cout)
10231 show(CHARMMAngle self)
10233 return _IMP_atom.CHARMMAngle_show(self, *args)
10235 __swig_destroy__ = _IMP_atom.delete_CHARMMAngle
10236 __del__ =
lambda self :
None;
10237 CHARMMAngle_swigregister = _IMP_atom.CHARMMAngle_swigregister
10238 CHARMMAngle_swigregister(CHARMMAngle)
10241 def _get_rmsd_cpp(*args):
10243 _get_rmsd_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m2,
10244 Transformation3D tr_for_second=IMP::algebra::get_identity_transformation_3d()) -> double
10245 _get_rmsd_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m2) -> double
10247 return _IMP_atom._get_rmsd_cpp(*args)
10249 def _get_native_overlap_cpp(*args):
10251 _get_native_overlap_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m2,
10252 double threshold) -> double
10254 return _IMP_atom._get_native_overlap_cpp(*args)
10256 def _get_drmsd_cpp(*args):
10257 """_get_drmsd_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m0, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1) -> double"""
10258 return _IMP_atom._get_drmsd_cpp(*args)
10260 def _get_drms_cpp(*args):
10261 """_get_drms_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m2) -> double"""
10262 return _IMP_atom._get_drms_cpp(*args)
10264 def _get_rigid_bodies_drms_cpp(*args):
10266 _get_rigid_bodies_drms_cpp(IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::base::Vector< IMP::algebra::VectorD< 3 > > const & m2,
10267 IMP::IntRanges const & ranges) -> double
10269 return _IMP_atom._get_rigid_bodies_drms_cpp(*args)
10271 va= [IMP.algebra.get_vector(x)
for x
in a]
10272 vb= [IMP.algebra.get_vector(x)
for x
in b]
10273 return _get_rmsd_cpp(va, vb)
10275 va= [IMP.algebra.get_vector(x)
for x
in a]
10276 vb= [IMP.algebra.get_vector(x)
for x
in b]
10277 return _get_native_overlap_cpp(va, vb, d)
10280 va= [IMP.algebra.get_vector(x)
for x
in a]
10281 vb= [IMP.algebra.get_vector(x)
for x
in b]
10282 return _get_drmsd_cpp(va, vb)
10285 va= [IMP.algebra.get_vector(x)
for x
in a]
10286 vb= [IMP.algebra.get_vector(x)
for x
in b]
10287 return _get_drms_cpp(va, vb)
10290 va= [IMP.algebra.get_vector(x)
for x
in a]
10291 vb= [IMP.algebra.get_vector(x)
for x
in b]
10293 return _get_rigid_bodies_drms_cpp(va, vb, ranges)
10297 def get_module_version():
10298 """get_module_version() -> std::string const"""
10299 return _IMP_atom.get_module_version()
10301 def get_example_path(*args):
10302 """get_example_path(std::string fname) -> std::string"""
10303 return _IMP_atom.get_example_path(*args)
10305 def get_data_path(*args):
10306 """get_data_path(std::string fname) -> std::string"""
10307 return _IMP_atom.get_data_path(*args)
10308 import _version_check
10309 _version_check.check_version(get_module_version())