10 from __future__
import print_function, division, absolute_import
15 from sys
import version_info
16 if version_info >= (2, 6, 0):
17 def swig_import_helper():
18 from os.path
import dirname
22 fp, pathname, description = imp.find_module(
'_IMP_atom', [dirname(__file__)])
28 _mod = imp.load_module(
'_IMP_atom', fp, pathname, description)
32 _IMP_atom = swig_import_helper()
33 del swig_import_helper
38 _swig_property = property
43 def _swig_setattr_nondynamic(self, class_type, name, value, static=1):
44 if (name ==
"thisown"):
45 return self.this.own(value)
47 if type(value).__name__ ==
'SwigPyObject':
48 self.__dict__[name] = value
50 method = class_type.__swig_setmethods__.get(name,
None)
52 return method(self, value)
54 object.__setattr__(self, name, value)
56 raise AttributeError(
"You cannot add attributes to %s" % self)
59 def _swig_setattr(self, class_type, name, value):
60 return _swig_setattr_nondynamic(self, class_type, name, value, 0)
63 def _swig_getattr_nondynamic(self, class_type, name, static=1):
64 if (name ==
"thisown"):
65 return self.this.own()
66 method = class_type.__swig_getmethods__.get(name,
None)
70 return object.__getattr__(self, name)
72 raise AttributeError(name)
74 def _swig_getattr(self, class_type, name):
75 return _swig_getattr_nondynamic(self, class_type, name, 0)
80 strthis =
"proxy of " + self.this.__repr__()
83 return "<%s.%s; %s >" % (self.__class__.__module__, self.__class__.__name__, strthis,)
88 except AttributeError:
95 def _swig_setattr_nondynamic_method(set):
96 def set_attr(self, name, value):
97 if (name ==
"thisown"):
98 return self.this.own(value)
99 if hasattr(self, name)
or (name ==
"this"):
100 set(self, name, value)
102 raise AttributeError(
"You cannot add attributes to %s" % self)
108 weakref_proxy = weakref.proxy
110 weakref_proxy =
lambda x: x
113 class IMP_ATOM_SwigPyIterator(object):
114 """Proxy of C++ swig::IMP_ATOM_SwigPyIterator class"""
115 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
117 def __init__(self, *args, **kwargs):
118 raise AttributeError(
"No constructor defined - class is abstract")
119 __repr__ = _swig_repr
120 __swig_destroy__ = _IMP_atom.delete_IMP_ATOM_SwigPyIterator
121 __del__ =
lambda self:
None
124 """value(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
125 return _IMP_atom.IMP_ATOM_SwigPyIterator_value(self)
130 incr(IMP_ATOM_SwigPyIterator self, size_t n=1) -> IMP_ATOM_SwigPyIterator
131 incr(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator
133 return _IMP_atom.IMP_ATOM_SwigPyIterator_incr(self, n)
138 decr(IMP_ATOM_SwigPyIterator self, size_t n=1) -> IMP_ATOM_SwigPyIterator
139 decr(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator
141 return _IMP_atom.IMP_ATOM_SwigPyIterator_decr(self, n)
144 def distance(self, x):
145 """distance(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> ptrdiff_t"""
146 return _IMP_atom.IMP_ATOM_SwigPyIterator_distance(self, x)
150 """equal(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
151 return _IMP_atom.IMP_ATOM_SwigPyIterator_equal(self, x)
155 """copy(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator"""
156 return _IMP_atom.IMP_ATOM_SwigPyIterator_copy(self)
160 """next(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
161 return _IMP_atom.IMP_ATOM_SwigPyIterator_next(self)
165 """__next__(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
166 return _IMP_atom.IMP_ATOM_SwigPyIterator___next__(self)
170 """previous(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
171 return _IMP_atom.IMP_ATOM_SwigPyIterator_previous(self)
174 def advance(self, n):
175 """advance(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
176 return _IMP_atom.IMP_ATOM_SwigPyIterator_advance(self, n)
180 """__eq__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
181 return _IMP_atom.IMP_ATOM_SwigPyIterator___eq__(self, x)
185 """__ne__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
186 return _IMP_atom.IMP_ATOM_SwigPyIterator___ne__(self, x)
189 def __iadd__(self, n):
190 """__iadd__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
191 return _IMP_atom.IMP_ATOM_SwigPyIterator___iadd__(self, n)
194 def __isub__(self, n):
195 """__isub__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
196 return _IMP_atom.IMP_ATOM_SwigPyIterator___isub__(self, n)
199 def __add__(self, n):
200 """__add__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
201 return _IMP_atom.IMP_ATOM_SwigPyIterator___add__(self, n)
204 def __sub__(self, *args):
206 __sub__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator
207 __sub__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> ptrdiff_t
209 return _IMP_atom.IMP_ATOM_SwigPyIterator___sub__(self, *args)
213 IMP_ATOM_SwigPyIterator_swigregister = _IMP_atom.IMP_ATOM_SwigPyIterator_swigregister
214 IMP_ATOM_SwigPyIterator_swigregister(IMP_ATOM_SwigPyIterator)
223 _IMP_atom.IMP_DEBUG_swigconstant(_IMP_atom)
224 IMP_DEBUG = _IMP_atom.IMP_DEBUG
226 _IMP_atom.IMP_RELEASE_swigconstant(_IMP_atom)
227 IMP_RELEASE = _IMP_atom.IMP_RELEASE
229 _IMP_atom.IMP_SILENT_swigconstant(_IMP_atom)
230 IMP_SILENT = _IMP_atom.IMP_SILENT
232 _IMP_atom.IMP_PROGRESS_swigconstant(_IMP_atom)
233 IMP_PROGRESS = _IMP_atom.IMP_PROGRESS
235 _IMP_atom.IMP_TERSE_swigconstant(_IMP_atom)
236 IMP_TERSE = _IMP_atom.IMP_TERSE
238 _IMP_atom.IMP_VERBOSE_swigconstant(_IMP_atom)
239 IMP_VERBOSE = _IMP_atom.IMP_VERBOSE
241 _IMP_atom.IMP_MEMORY_swigconstant(_IMP_atom)
242 IMP_MEMORY = _IMP_atom.IMP_MEMORY
244 _IMP_atom.IMP_NONE_swigconstant(_IMP_atom)
245 IMP_NONE = _IMP_atom.IMP_NONE
247 _IMP_atom.IMP_USAGE_swigconstant(_IMP_atom)
248 IMP_USAGE = _IMP_atom.IMP_USAGE
250 _IMP_atom.IMP_INTERNAL_swigconstant(_IMP_atom)
251 IMP_INTERNAL = _IMP_atom.IMP_INTERNAL
253 _IMP_atom.IMP_KERNEL_HAS_LOG4CXX_swigconstant(_IMP_atom)
254 IMP_KERNEL_HAS_LOG4CXX = _IMP_atom.IMP_KERNEL_HAS_LOG4CXX
256 _IMP_atom.IMP_COMPILER_HAS_AUTO_swigconstant(_IMP_atom)
257 IMP_COMPILER_HAS_AUTO = _IMP_atom.IMP_COMPILER_HAS_AUTO
259 _IMP_atom.IMP_COMPILER_HAS_DEBUG_VECTOR_swigconstant(_IMP_atom)
260 IMP_COMPILER_HAS_DEBUG_VECTOR = _IMP_atom.IMP_COMPILER_HAS_DEBUG_VECTOR
262 _IMP_atom.IMP_COMPILER_HAS_UNIQUE_PTR_swigconstant(_IMP_atom)
263 IMP_COMPILER_HAS_UNIQUE_PTR = _IMP_atom.IMP_COMPILER_HAS_UNIQUE_PTR
265 _IMP_atom.IMP_KERNEL_HAS_BOOST_RANDOM_swigconstant(_IMP_atom)
266 IMP_KERNEL_HAS_BOOST_RANDOM = _IMP_atom.IMP_KERNEL_HAS_BOOST_RANDOM
268 _IMP_atom.IMP_KERNEL_HAS_NUMPY_swigconstant(_IMP_atom)
269 IMP_KERNEL_HAS_NUMPY = _IMP_atom.IMP_KERNEL_HAS_NUMPY
271 _IMP_atom.IMP_KERNEL_HAS_GPERFTOOLS_swigconstant(_IMP_atom)
272 IMP_KERNEL_HAS_GPERFTOOLS = _IMP_atom.IMP_KERNEL_HAS_GPERFTOOLS
274 _IMP_atom.IMP_KERNEL_HAS_TCMALLOC_HEAPCHECKER_swigconstant(_IMP_atom)
275 IMP_KERNEL_HAS_TCMALLOC_HEAPCHECKER = _IMP_atom.IMP_KERNEL_HAS_TCMALLOC_HEAPCHECKER
277 _IMP_atom.IMP_KERNEL_HAS_TCMALLOC_HEAPPROFILER_swigconstant(_IMP_atom)
278 IMP_KERNEL_HAS_TCMALLOC_HEAPPROFILER = _IMP_atom.IMP_KERNEL_HAS_TCMALLOC_HEAPPROFILER
280 _IMP_atom.IMPKERNEL_SHOW_WARNINGS_swigconstant(_IMP_atom)
281 IMPKERNEL_SHOW_WARNINGS = _IMP_atom.IMPKERNEL_SHOW_WARNINGS
284 class _DirectorObjects(object):
285 """@internal Simple class to keep references to director objects
286 to prevent premature deletion."""
289 def register(self, obj):
290 """Take a reference to a director object; will only work for
291 refcounted C++ classes"""
292 if hasattr(obj,
'get_ref_count'):
293 self._objects.append(obj)
295 """Only drop our reference and allow cleanup by Python if no other
296 Python references exist (we hold 3 references: one in self._objects,
297 one in x, and one in the argument list for getrefcount) *and* no
298 other C++ references exist (the Python object always holds one)"""
299 objs = [x
for x
in self._objects
if sys.getrefcount(x) > 3 \
300 or x.get_ref_count() > 1]
304 def get_object_count(self):
305 """Get number of director objects (useful for testing only)"""
306 return len(self._objects)
307 _director_objects = _DirectorObjects()
309 class _ostream(object):
310 """Proxy of C++ std::ostream class"""
311 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
313 def __init__(self, *args, **kwargs):
314 raise AttributeError(
"No constructor defined")
315 __repr__ = _swig_repr
317 def write(self, osa_buf):
318 """write(_ostream self, char const * osa_buf)"""
319 return _IMP_atom._ostream_write(self, osa_buf)
321 _ostream_swigregister = _IMP_atom._ostream_swigregister
322 _ostream_swigregister(_ostream)
325 _IMP_atom.IMP_COMPILER_HAS_OVERRIDE_swigconstant(_IMP_atom)
326 IMP_COMPILER_HAS_OVERRIDE = _IMP_atom.IMP_COMPILER_HAS_OVERRIDE
328 _IMP_atom.IMP_COMPILER_HAS_FINAL_swigconstant(_IMP_atom)
329 IMP_COMPILER_HAS_FINAL = _IMP_atom.IMP_COMPILER_HAS_FINAL
331 _IMP_atom.IMP_HAS_NOEXCEPT_swigconstant(_IMP_atom)
332 IMP_HAS_NOEXCEPT = _IMP_atom.IMP_HAS_NOEXCEPT
334 _IMP_atom.IMP_C_OPEN_BINARY_swigconstant(_IMP_atom)
335 IMP_C_OPEN_BINARY = _IMP_atom.IMP_C_OPEN_BINARY
338 _IMP_atom.IMP_CGAL_HAS_BOOST_FILESYSTEM_swigconstant(_IMP_atom)
339 IMP_CGAL_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CGAL_HAS_BOOST_FILESYSTEM
341 _IMP_atom.IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS_swigconstant(_IMP_atom)
342 IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS
344 _IMP_atom.IMP_CGAL_HAS_BOOST_RANDOM_swigconstant(_IMP_atom)
345 IMP_CGAL_HAS_BOOST_RANDOM = _IMP_atom.IMP_CGAL_HAS_BOOST_RANDOM
347 _IMP_atom.IMP_CGAL_HAS_BOOST_SYSTEM_swigconstant(_IMP_atom)
348 IMP_CGAL_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CGAL_HAS_BOOST_SYSTEM
350 _IMP_atom.IMP_CGAL_HAS_NUMPY_swigconstant(_IMP_atom)
351 IMP_CGAL_HAS_NUMPY = _IMP_atom.IMP_CGAL_HAS_NUMPY
353 _IMP_atom.IMPCGAL_SHOW_WARNINGS_swigconstant(_IMP_atom)
354 IMPCGAL_SHOW_WARNINGS = _IMP_atom.IMPCGAL_SHOW_WARNINGS
357 _IMP_atom.IMP_ALGEBRA_HAS_IMP_CGAL_swigconstant(_IMP_atom)
358 IMP_ALGEBRA_HAS_IMP_CGAL = _IMP_atom.IMP_ALGEBRA_HAS_IMP_CGAL
360 _IMP_atom.IMP_ALGEBRA_HAS_BOOST_FILESYSTEM_swigconstant(_IMP_atom)
361 IMP_ALGEBRA_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_FILESYSTEM
363 _IMP_atom.IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS_swigconstant(_IMP_atom)
364 IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS
366 _IMP_atom.IMP_ALGEBRA_HAS_BOOST_RANDOM_swigconstant(_IMP_atom)
367 IMP_ALGEBRA_HAS_BOOST_RANDOM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_RANDOM
369 _IMP_atom.IMP_ALGEBRA_HAS_BOOST_SYSTEM_swigconstant(_IMP_atom)
370 IMP_ALGEBRA_HAS_BOOST_SYSTEM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_SYSTEM
372 _IMP_atom.IMP_ALGEBRA_HAS_CGAL_swigconstant(_IMP_atom)
373 IMP_ALGEBRA_HAS_CGAL = _IMP_atom.IMP_ALGEBRA_HAS_CGAL
375 _IMP_atom.IMP_ALGEBRA_HAS_NUMPY_swigconstant(_IMP_atom)
376 IMP_ALGEBRA_HAS_NUMPY = _IMP_atom.IMP_ALGEBRA_HAS_NUMPY
378 _IMP_atom.IMP_ALGEBRA_HAS_ANN_swigconstant(_IMP_atom)
379 IMP_ALGEBRA_HAS_ANN = _IMP_atom.IMP_ALGEBRA_HAS_ANN
381 _IMP_atom.IMPALGEBRA_SHOW_WARNINGS_swigconstant(_IMP_atom)
382 IMPALGEBRA_SHOW_WARNINGS = _IMP_atom.IMPALGEBRA_SHOW_WARNINGS
385 _IMP_atom.IMP_DISPLAY_HAS_IMP_CGAL_swigconstant(_IMP_atom)
386 IMP_DISPLAY_HAS_IMP_CGAL = _IMP_atom.IMP_DISPLAY_HAS_IMP_CGAL
388 _IMP_atom.IMP_DISPLAY_HAS_BOOST_FILESYSTEM_swigconstant(_IMP_atom)
389 IMP_DISPLAY_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_FILESYSTEM
391 _IMP_atom.IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS_swigconstant(_IMP_atom)
392 IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS
394 _IMP_atom.IMP_DISPLAY_HAS_BOOST_RANDOM_swigconstant(_IMP_atom)
395 IMP_DISPLAY_HAS_BOOST_RANDOM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_RANDOM
397 _IMP_atom.IMP_DISPLAY_HAS_BOOST_SYSTEM_swigconstant(_IMP_atom)
398 IMP_DISPLAY_HAS_BOOST_SYSTEM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_SYSTEM
400 _IMP_atom.IMP_DISPLAY_HAS_CGAL_swigconstant(_IMP_atom)
401 IMP_DISPLAY_HAS_CGAL = _IMP_atom.IMP_DISPLAY_HAS_CGAL
403 _IMP_atom.IMP_DISPLAY_HAS_NUMPY_swigconstant(_IMP_atom)
404 IMP_DISPLAY_HAS_NUMPY = _IMP_atom.IMP_DISPLAY_HAS_NUMPY
406 _IMP_atom.IMPDISPLAY_SHOW_WARNINGS_swigconstant(_IMP_atom)
407 IMPDISPLAY_SHOW_WARNINGS = _IMP_atom.IMPDISPLAY_SHOW_WARNINGS
410 _IMP_atom.IMP_SCORE_FUNCTOR_HAS_IMP_CGAL_swigconstant(_IMP_atom)
411 IMP_SCORE_FUNCTOR_HAS_IMP_CGAL = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_IMP_CGAL
413 _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM_swigconstant(_IMP_atom)
414 IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM
416 _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS_swigconstant(_IMP_atom)
417 IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS
419 _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM_swigconstant(_IMP_atom)
420 IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM
422 _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM_swigconstant(_IMP_atom)
423 IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM
425 _IMP_atom.IMP_SCORE_FUNCTOR_HAS_CGAL_swigconstant(_IMP_atom)
426 IMP_SCORE_FUNCTOR_HAS_CGAL = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_CGAL
428 _IMP_atom.IMP_SCORE_FUNCTOR_HAS_HDF5_swigconstant(_IMP_atom)
429 IMP_SCORE_FUNCTOR_HAS_HDF5 = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_HDF5
431 _IMP_atom.IMP_SCORE_FUNCTOR_HAS_NUMPY_swigconstant(_IMP_atom)
432 IMP_SCORE_FUNCTOR_HAS_NUMPY = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_NUMPY
434 _IMP_atom.IMPSCOREFUNCTOR_SHOW_WARNINGS_swigconstant(_IMP_atom)
435 IMPSCOREFUNCTOR_SHOW_WARNINGS = _IMP_atom.IMPSCOREFUNCTOR_SHOW_WARNINGS
438 _IMP_atom.IMP_CORE_HAS_IMP_CGAL_swigconstant(_IMP_atom)
439 IMP_CORE_HAS_IMP_CGAL = _IMP_atom.IMP_CORE_HAS_IMP_CGAL
441 _IMP_atom.IMP_CORE_HAS_IMP_KERNEL_swigconstant(_IMP_atom)
442 IMP_CORE_HAS_IMP_KERNEL = _IMP_atom.IMP_CORE_HAS_IMP_KERNEL
444 _IMP_atom.IMP_CORE_HAS_BOOST_FILESYSTEM_swigconstant(_IMP_atom)
445 IMP_CORE_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CORE_HAS_BOOST_FILESYSTEM
447 _IMP_atom.IMP_CORE_HAS_BOOST_PROGRAMOPTIONS_swigconstant(_IMP_atom)
448 IMP_CORE_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CORE_HAS_BOOST_PROGRAMOPTIONS
450 _IMP_atom.IMP_CORE_HAS_BOOST_RANDOM_swigconstant(_IMP_atom)
451 IMP_CORE_HAS_BOOST_RANDOM = _IMP_atom.IMP_CORE_HAS_BOOST_RANDOM
453 _IMP_atom.IMP_CORE_HAS_BOOST_SYSTEM_swigconstant(_IMP_atom)
454 IMP_CORE_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CORE_HAS_BOOST_SYSTEM
456 _IMP_atom.IMP_CORE_HAS_CGAL_swigconstant(_IMP_atom)
457 IMP_CORE_HAS_CGAL = _IMP_atom.IMP_CORE_HAS_CGAL
459 _IMP_atom.IMP_CORE_HAS_HDF5_swigconstant(_IMP_atom)
460 IMP_CORE_HAS_HDF5 = _IMP_atom.IMP_CORE_HAS_HDF5
462 _IMP_atom.IMP_CORE_HAS_NUMPY_swigconstant(_IMP_atom)
463 IMP_CORE_HAS_NUMPY = _IMP_atom.IMP_CORE_HAS_NUMPY
465 _IMP_atom.IMPCORE_SHOW_WARNINGS_swigconstant(_IMP_atom)
466 IMPCORE_SHOW_WARNINGS = _IMP_atom.IMPCORE_SHOW_WARNINGS
469 _IMP_atom.IMP_CONTAINER_HAS_IMP_ALGEBRA_swigconstant(_IMP_atom)
470 IMP_CONTAINER_HAS_IMP_ALGEBRA = _IMP_atom.IMP_CONTAINER_HAS_IMP_ALGEBRA
472 _IMP_atom.IMP_CONTAINER_HAS_IMP_CGAL_swigconstant(_IMP_atom)
473 IMP_CONTAINER_HAS_IMP_CGAL = _IMP_atom.IMP_CONTAINER_HAS_IMP_CGAL
475 _IMP_atom.IMP_CONTAINER_HAS_IMP_DISPLAY_swigconstant(_IMP_atom)
476 IMP_CONTAINER_HAS_IMP_DISPLAY = _IMP_atom.IMP_CONTAINER_HAS_IMP_DISPLAY
478 _IMP_atom.IMP_CONTAINER_HAS_IMP_KERNEL_swigconstant(_IMP_atom)
479 IMP_CONTAINER_HAS_IMP_KERNEL = _IMP_atom.IMP_CONTAINER_HAS_IMP_KERNEL
481 _IMP_atom.IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR_swigconstant(_IMP_atom)
482 IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR = _IMP_atom.IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR
484 _IMP_atom.IMP_CONTAINER_HAS_BOOST_FILESYSTEM_swigconstant(_IMP_atom)
485 IMP_CONTAINER_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_FILESYSTEM
487 _IMP_atom.IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS_swigconstant(_IMP_atom)
488 IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS
490 _IMP_atom.IMP_CONTAINER_HAS_BOOST_RANDOM_swigconstant(_IMP_atom)
491 IMP_CONTAINER_HAS_BOOST_RANDOM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_RANDOM
493 _IMP_atom.IMP_CONTAINER_HAS_BOOST_SYSTEM_swigconstant(_IMP_atom)
494 IMP_CONTAINER_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_SYSTEM
496 _IMP_atom.IMP_CONTAINER_HAS_CGAL_swigconstant(_IMP_atom)
497 IMP_CONTAINER_HAS_CGAL = _IMP_atom.IMP_CONTAINER_HAS_CGAL
499 _IMP_atom.IMP_CONTAINER_HAS_HDF5_swigconstant(_IMP_atom)
500 IMP_CONTAINER_HAS_HDF5 = _IMP_atom.IMP_CONTAINER_HAS_HDF5
502 _IMP_atom.IMP_CONTAINER_HAS_NUMPY_swigconstant(_IMP_atom)
503 IMP_CONTAINER_HAS_NUMPY = _IMP_atom.IMP_CONTAINER_HAS_NUMPY
505 _IMP_atom.IMP_CONTAINER_HAS_PYTHON_IHM_swigconstant(_IMP_atom)
506 IMP_CONTAINER_HAS_PYTHON_IHM = _IMP_atom.IMP_CONTAINER_HAS_PYTHON_IHM
508 _IMP_atom.IMP_CONTAINER_HAS_GOOGLE_DENSE_HASH_MAP_swigconstant(_IMP_atom)
509 IMP_CONTAINER_HAS_GOOGLE_DENSE_HASH_MAP = _IMP_atom.IMP_CONTAINER_HAS_GOOGLE_DENSE_HASH_MAP
511 _IMP_atom.IMP_CONTAINER_HAS_ROBIN_MAP_swigconstant(_IMP_atom)
512 IMP_CONTAINER_HAS_ROBIN_MAP = _IMP_atom.IMP_CONTAINER_HAS_ROBIN_MAP
514 _IMP_atom.IMPCONTAINER_SHOW_WARNINGS_swigconstant(_IMP_atom)
515 IMPCONTAINER_SHOW_WARNINGS = _IMP_atom.IMPCONTAINER_SHOW_WARNINGS
518 _IMP_atom.IMP_ATOM_HAS_IMP_CGAL_swigconstant(_IMP_atom)
519 IMP_ATOM_HAS_IMP_CGAL = _IMP_atom.IMP_ATOM_HAS_IMP_CGAL
521 _IMP_atom.IMP_ATOM_HAS_IMP_KERNEL_swigconstant(_IMP_atom)
522 IMP_ATOM_HAS_IMP_KERNEL = _IMP_atom.IMP_ATOM_HAS_IMP_KERNEL
524 _IMP_atom.IMP_ATOM_HAS_IMP_SCORE_FUNCTOR_swigconstant(_IMP_atom)
525 IMP_ATOM_HAS_IMP_SCORE_FUNCTOR = _IMP_atom.IMP_ATOM_HAS_IMP_SCORE_FUNCTOR
527 _IMP_atom.IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS_swigconstant(_IMP_atom)
528 IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS
530 _IMP_atom.IMP_ATOM_HAS_BOOST_RANDOM_swigconstant(_IMP_atom)
531 IMP_ATOM_HAS_BOOST_RANDOM = _IMP_atom.IMP_ATOM_HAS_BOOST_RANDOM
533 _IMP_atom.IMP_ATOM_HAS_BOOST_REGEX_swigconstant(_IMP_atom)
534 IMP_ATOM_HAS_BOOST_REGEX = _IMP_atom.IMP_ATOM_HAS_BOOST_REGEX
536 _IMP_atom.IMP_ATOM_HAS_BOOST_SYSTEM_swigconstant(_IMP_atom)
537 IMP_ATOM_HAS_BOOST_SYSTEM = _IMP_atom.IMP_ATOM_HAS_BOOST_SYSTEM
539 _IMP_atom.IMP_ATOM_HAS_CGAL_swigconstant(_IMP_atom)
540 IMP_ATOM_HAS_CGAL = _IMP_atom.IMP_ATOM_HAS_CGAL
542 _IMP_atom.IMP_ATOM_HAS_HDF5_swigconstant(_IMP_atom)
543 IMP_ATOM_HAS_HDF5 = _IMP_atom.IMP_ATOM_HAS_HDF5
545 _IMP_atom.IMP_ATOM_HAS_NUMPY_swigconstant(_IMP_atom)
546 IMP_ATOM_HAS_NUMPY = _IMP_atom.IMP_ATOM_HAS_NUMPY
548 _IMP_atom.IMP_ATOM_HAS_PYTHON_IHM_swigconstant(_IMP_atom)
549 IMP_ATOM_HAS_PYTHON_IHM = _IMP_atom.IMP_ATOM_HAS_PYTHON_IHM
551 _IMP_atom.IMPATOM_SHOW_WARNINGS_swigconstant(_IMP_atom)
552 IMPATOM_SHOW_WARNINGS = _IMP_atom.IMPATOM_SHOW_WARNINGS
554 _IMP_atom.IMP_ATOM_TYPE_INDEX_swigconstant(_IMP_atom)
555 IMP_ATOM_TYPE_INDEX = _IMP_atom.IMP_ATOM_TYPE_INDEX
557 _IMP_atom.IMP_RESIDUE_TYPE_INDEX_swigconstant(_IMP_atom)
558 IMP_RESIDUE_TYPE_INDEX = _IMP_atom.IMP_RESIDUE_TYPE_INDEX
560 _IMP_atom.IMP_HIERARCHY_TYPE_INDEX_swigconstant(_IMP_atom)
561 IMP_HIERARCHY_TYPE_INDEX = _IMP_atom.IMP_HIERARCHY_TYPE_INDEX
563 _IMP_atom.IMP_CHAIN_TYPE_INDEX_swigconstant(_IMP_atom)
564 IMP_CHAIN_TYPE_INDEX = _IMP_atom.IMP_CHAIN_TYPE_INDEX
566 """Proxy of C++ IMP::internal::BoostDigraph<(IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex)> class"""
567 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
568 __repr__ = _swig_repr
571 """__init__(IMP::internal::BoostDigraph<(IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex)> self) -> HierarchyTree"""
572 this = _IMP_atom.new_HierarchyTree()
574 self.this.append(this)
579 """get_graph(HierarchyTree self) -> IMP::atom::HierarchyTree const &"""
580 return _IMP_atom.HierarchyTree_get_graph(self)
584 """get_vertices(HierarchyTree self) -> IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptors"""
585 return _IMP_atom.HierarchyTree_get_vertices(self)
588 def get_vertex_name(self, i):
589 """get_vertex_name(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor i) -> Hierarchy"""
590 return _IMP_atom.HierarchyTree_get_vertex_name(self, i)
593 def get_in_neighbors(self, v):
594 """get_in_neighbors(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v) -> IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptors"""
595 return _IMP_atom.HierarchyTree_get_in_neighbors(self, v)
598 def get_out_neighbors(self, v):
599 """get_out_neighbors(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v) -> IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptors"""
600 return _IMP_atom.HierarchyTree_get_out_neighbors(self, v)
605 show_graphviz(HierarchyTree self, _ostream out)
606 show_graphviz(HierarchyTree self)
608 return _IMP_atom.HierarchyTree_show_graphviz(self, *args)
611 def get_graphviz_string(self):
612 """get_graphviz_string(HierarchyTree self) -> std::string"""
613 return _IMP_atom.HierarchyTree_get_graphviz_string(self)
616 def add_edge(self, v0, v1):
617 """add_edge(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v0, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor v1)"""
618 return _IMP_atom.HierarchyTree_add_edge(self, v0, v1)
621 def add_vertex(self, l):
622 """add_vertex(HierarchyTree self, Hierarchy l) -> IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor"""
623 return _IMP_atom.HierarchyTree_add_vertex(self, l)
626 def remove_vertex(self, l):
627 """remove_vertex(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor l)"""
628 return _IMP_atom.HierarchyTree_remove_vertex(self, l)
630 __swig_destroy__ = _IMP_atom.delete_HierarchyTree
631 __del__ =
lambda self:
None
632 HierarchyTree_swigregister = _IMP_atom.HierarchyTree_swigregister
633 HierarchyTree_swigregister(HierarchyTree)
636 _value_types.append(
"HierarchyTree")
639 _object_types.append(
"PDBSelector")
642 def _object_cast_to_PDBSelector(o):
643 """_object_cast_to_PDBSelector(Object o) -> PDBSelector"""
644 return _IMP_atom._object_cast_to_PDBSelector(o)
647 return [Angle(x)
for x
in l]
648 _plural_types.append(
"Angles")
651 _value_types.append(
"Angle")
655 return [Atom(x)
for x
in l]
656 _plural_types.append(
"Atoms")
659 _value_types.append(
"Atom")
663 return [Bond(x)
for x
in l]
664 _plural_types.append(
"Bonds")
667 _value_types.append(
"Bond")
671 return [Bonded(x)
for x
in l]
672 _plural_types.append(
"Bondeds")
675 _value_types.append(
"Bonded")
678 def CHARMMAtomList(l=[]):
679 return [CHARMMAtom(x)
for x
in l]
680 _plural_types.append(
"CHARMMAtomList")
683 _value_types.append(
"CHARMMAtom")
687 return [Chain(x)
for x
in l]
688 _plural_types.append(
"Chains")
691 _value_types.append(
"Chain")
694 def CenterOfMasses(l=[]):
695 return [CenterOfMass(x)
for x
in l]
696 _plural_types.append(
"CenterOfMasses")
699 _value_types.append(
"CenterOfMass")
703 return [Charged(x)
for x
in l]
704 _plural_types.append(
"Chargeds")
707 _value_types.append(
"Charged")
710 def Diffusions(l=[]):
711 return [Diffusion(x)
for x
in l]
712 _plural_types.append(
"Diffusions")
715 _value_types.append(
"Diffusion")
718 def RigidBodyDiffusions(l=[]):
719 return [RigidBodyDiffusion(x)
for x
in l]
720 _plural_types.append(
"RigidBodyDiffusions")
723 _value_types.append(
"RigidBodyDiffusion")
726 def TAMDParticles(l=[]):
727 return [TAMDParticle(x)
for x
in l]
728 _plural_types.append(
"TAMDParticles")
731 _value_types.append(
"TAMDParticle")
734 def TAMDCentroids(l=[]):
735 return [TAMDCentroid(x)
for x
in l]
736 _plural_types.append(
"TAMDCentroids")
739 _value_types.append(
"TAMDCentroid")
743 return [Dihedral(x)
for x
in l]
744 _plural_types.append(
"Dihedrals")
747 _value_types.append(
"Dihedral")
751 return [Domain(x)
for x
in l]
752 _plural_types.append(
"Domains")
755 _value_types.append(
"Domain")
759 return [Fragment(x)
for x
in l]
760 _plural_types.append(
"Fragments")
763 _value_types.append(
"Fragment")
766 def Hierarchies(l=[]):
767 return [Hierarchy(x)
for x
in l]
768 _plural_types.append(
"Hierarchies")
771 _value_types.append(
"Hierarchy")
774 def LennardJonesList(l=[]):
775 return [LennardJones(x)
for x
in l]
776 _plural_types.append(
"LennardJonesList")
779 _value_types.append(
"LennardJones")
783 return [Mass(x)
for x
in l]
784 _plural_types.append(
"Masses")
787 _value_types.append(
"Mass")
790 def LinearVelocities(l=[]):
791 return [LinearVelocity(x)
for x
in l]
792 _plural_types.append(
"LinearVelocities")
795 _value_types.append(
"LinearVelocity")
798 def AngularVelocities(l=[]):
799 return [AngularVelocity(x)
for x
in l]
800 _plural_types.append(
"AngularVelocities")
803 _value_types.append(
"AngularVelocity")
807 return [Molecule(x)
for x
in l]
808 _plural_types.append(
"Molecules")
811 _value_types.append(
"Molecule")
815 return [Residue(x)
for x
in l]
816 _plural_types.append(
"Residues")
819 _value_types.append(
"Residue")
822 def Representations(l=[]):
823 return [Representation(x)
for x
in l]
824 _plural_types.append(
"Representations")
827 _value_types.append(
"Representation")
831 return [State(x)
for x
in l]
832 _plural_types.append(
"States")
835 _value_types.append(
"State")
839 return [Copy(x)
for x
in l]
840 _plural_types.append(
"Copies")
843 _value_types.append(
"Copy")
846 def SecondaryStructureResidues(l=[]):
847 return [SecondaryStructureResidue(x)
for x
in l]
848 _plural_types.append(
"SecondaryStructureResidues")
851 _value_types.append(
"SecondaryStructureResidue")
854 def StructureSources(l=[]):
855 return [StructureSource(x)
for x
in l]
856 _plural_types.append(
"StructureSources")
859 _value_types.append(
"StructureSource")
862 _object_types.append(
"Simulator")
865 def _object_cast_to_Simulator(o):
866 """_object_cast_to_Simulator(Object o) -> Simulator"""
867 return _IMP_atom._object_cast_to_Simulator(o)
869 _object_types.append(
"ATOMPDBSelector")
872 def _object_cast_to_ATOMPDBSelector(o):
873 """_object_cast_to_ATOMPDBSelector(Object o) -> ATOMPDBSelector"""
874 return _IMP_atom._object_cast_to_ATOMPDBSelector(o)
876 _object_types.append(
"AllMol2Selector")
879 def _object_cast_to_AllMol2Selector(o):
880 """_object_cast_to_AllMol2Selector(Object o) -> AllMol2Selector"""
881 return _IMP_atom._object_cast_to_AllMol2Selector(o)
883 _object_types.append(
"AllPDBSelector")
886 def _object_cast_to_AllPDBSelector(o):
887 """_object_cast_to_AllPDBSelector(Object o) -> AllPDBSelector"""
888 return _IMP_atom._object_cast_to_AllPDBSelector(o)
890 _object_types.append(
"AndPDBSelector")
893 def _object_cast_to_AndPDBSelector(o):
894 """_object_cast_to_AndPDBSelector(Object o) -> AndPDBSelector"""
895 return _IMP_atom._object_cast_to_AndPDBSelector(o)
897 _object_types.append(
"XorPDBSelector")
900 def _object_cast_to_XorPDBSelector(o):
901 """_object_cast_to_XorPDBSelector(Object o) -> XorPDBSelector"""
902 return _IMP_atom._object_cast_to_XorPDBSelector(o)
904 _object_types.append(
"ResidueTypePDBSelector")
907 def _object_cast_to_ResidueTypePDBSelector(o):
908 """_object_cast_to_ResidueTypePDBSelector(Object o) -> ResidueTypePDBSelector"""
909 return _IMP_atom._object_cast_to_ResidueTypePDBSelector(o)
911 _object_types.append(
"AtomTypePDBSelector")
914 def _object_cast_to_AtomTypePDBSelector(o):
915 """_object_cast_to_AtomTypePDBSelector(Object o) -> AtomTypePDBSelector"""
916 return _IMP_atom._object_cast_to_AtomTypePDBSelector(o)
918 _object_types.append(
"AngleSingletonScore")
921 def _object_cast_to_AngleSingletonScore(o):
922 """_object_cast_to_AngleSingletonScore(Object o) -> AngleSingletonScore"""
923 return _IMP_atom._object_cast_to_AngleSingletonScore(o)
925 _object_types.append(
"BondEndpointsRefiner")
928 def _object_cast_to_BondEndpointsRefiner(o):
929 """_object_cast_to_BondEndpointsRefiner(Object o) -> BondEndpointsRefiner"""
930 return _IMP_atom._object_cast_to_BondEndpointsRefiner(o)
932 _object_types.append(
"BondPairContainer")
935 def _object_cast_to_BondPairContainer(o):
936 """_object_cast_to_BondPairContainer(Object o) -> BondPairContainer"""
937 return _IMP_atom._object_cast_to_BondPairContainer(o)
939 _object_types.append(
"BondSingletonScore")
942 def _object_cast_to_BondSingletonScore(o):
943 """_object_cast_to_BondSingletonScore(Object o) -> BondSingletonScore"""
944 return _IMP_atom._object_cast_to_BondSingletonScore(o)
946 _object_types.append(
"BondedPairFilter")
949 def _object_cast_to_BondedPairFilter(o):
950 """_object_cast_to_BondedPairFilter(Object o) -> BondedPairFilter"""
951 return _IMP_atom._object_cast_to_BondedPairFilter(o)
953 _object_types.append(
"BrownianDynamics")
956 def _object_cast_to_BrownianDynamics(o):
957 """_object_cast_to_BrownianDynamics(Object o) -> BrownianDynamics"""
958 return _IMP_atom._object_cast_to_BrownianDynamics(o)
960 _object_types.append(
"BrownianDynamicsTAMD")
963 def _object_cast_to_BrownianDynamicsTAMD(o):
964 """_object_cast_to_BrownianDynamicsTAMD(Object o) -> BrownianDynamicsTAMD"""
965 return _IMP_atom._object_cast_to_BrownianDynamicsTAMD(o)
967 _object_types.append(
"CAlphaPDBSelector")
970 def _object_cast_to_CAlphaPDBSelector(o):
971 """_object_cast_to_CAlphaPDBSelector(Object o) -> CAlphaPDBSelector"""
972 return _IMP_atom._object_cast_to_CAlphaPDBSelector(o)
974 _object_types.append(
"CBetaPDBSelector")
977 def _object_cast_to_CBetaPDBSelector(o):
978 """_object_cast_to_CBetaPDBSelector(Object o) -> CBetaPDBSelector"""
979 return _IMP_atom._object_cast_to_CBetaPDBSelector(o)
981 _object_types.append(
"BackbonePDBSelector")
984 def _object_cast_to_BackbonePDBSelector(o):
985 """_object_cast_to_BackbonePDBSelector(Object o) -> BackbonePDBSelector"""
986 return _IMP_atom._object_cast_to_BackbonePDBSelector(o)
988 _object_types.append(
"CHARMMParameters")
991 def _object_cast_to_CHARMMParameters(o):
992 """_object_cast_to_CHARMMParameters(Object o) -> CHARMMParameters"""
993 return _IMP_atom._object_cast_to_CHARMMParameters(o)
995 _object_types.append(
"CHARMMResidueTopology")
998 def _object_cast_to_CHARMMResidueTopology(o):
999 """_object_cast_to_CHARMMResidueTopology(Object o) -> CHARMMResidueTopology"""
1000 return _IMP_atom._object_cast_to_CHARMMResidueTopology(o)
1002 _object_types.append(
"CHARMMSegmentTopology")
1005 def _object_cast_to_CHARMMSegmentTopology(o):
1006 """_object_cast_to_CHARMMSegmentTopology(Object o) -> CHARMMSegmentTopology"""
1007 return _IMP_atom._object_cast_to_CHARMMSegmentTopology(o)
1009 _object_types.append(
"CHARMMStereochemistryRestraint")
1012 def _object_cast_to_CHARMMStereochemistryRestraint(o):
1013 """_object_cast_to_CHARMMStereochemistryRestraint(Object o) -> CHARMMStereochemistryRestraint"""
1014 return _IMP_atom._object_cast_to_CHARMMStereochemistryRestraint(o)
1016 _object_types.append(
"CHARMMTopology")
1019 def _object_cast_to_CHARMMTopology(o):
1020 """_object_cast_to_CHARMMTopology(Object o) -> CHARMMTopology"""
1021 return _IMP_atom._object_cast_to_CHARMMTopology(o)
1023 _object_types.append(
"CPDBSelector")
1026 def _object_cast_to_CPDBSelector(o):
1027 """_object_cast_to_CPDBSelector(Object o) -> CPDBSelector"""
1028 return _IMP_atom._object_cast_to_CPDBSelector(o)
1030 _object_types.append(
"ChainPDBSelector")
1033 def _object_cast_to_ChainPDBSelector(o):
1034 """_object_cast_to_ChainPDBSelector(Object o) -> ChainPDBSelector"""
1035 return _IMP_atom._object_cast_to_ChainPDBSelector(o)
1037 _object_types.append(
"CoulombPairScore")
1040 def _object_cast_to_CoulombPairScore(o):
1041 """_object_cast_to_CoulombPairScore(Object o) -> CoulombPairScore"""
1042 return _IMP_atom._object_cast_to_CoulombPairScore(o)
1044 _object_types.append(
"CoverBond")
1047 def _object_cast_to_CoverBond(o):
1048 """_object_cast_to_CoverBond(Object o) -> CoverBond"""
1049 return _IMP_atom._object_cast_to_CoverBond(o)
1051 _object_types.append(
"DihedralSingletonScore")
1054 def _object_cast_to_DihedralSingletonScore(o):
1055 """_object_cast_to_DihedralSingletonScore(Object o) -> DihedralSingletonScore"""
1056 return _IMP_atom._object_cast_to_DihedralSingletonScore(o)
1058 _object_types.append(
"DopePairScore")
1061 def _object_cast_to_DopePairScore(o):
1062 """_object_cast_to_DopePairScore(Object o) -> DopePairScore"""
1063 return _IMP_atom._object_cast_to_DopePairScore(o)
1065 _object_types.append(
"LoopStatisticalPairScore")
1068 def _object_cast_to_LoopStatisticalPairScore(o):
1069 """_object_cast_to_LoopStatisticalPairScore(Object o) -> LoopStatisticalPairScore"""
1070 return _IMP_atom._object_cast_to_LoopStatisticalPairScore(o)
1072 _object_types.append(
"OrientedSoapPairScore")
1075 def _object_cast_to_OrientedSoapPairScore(o):
1076 """_object_cast_to_OrientedSoapPairScore(Object o) -> OrientedSoapPairScore"""
1077 return _IMP_atom._object_cast_to_OrientedSoapPairScore(o)
1079 _object_types.append(
"EzRestraint")
1082 def _object_cast_to_EzRestraint(o):
1083 """_object_cast_to_EzRestraint(Object o) -> EzRestraint"""
1084 return _IMP_atom._object_cast_to_EzRestraint(o)
1086 _object_types.append(
"ForceFieldParameters")
1089 def _object_cast_to_ForceFieldParameters(o):
1090 """_object_cast_to_ForceFieldParameters(Object o) -> ForceFieldParameters"""
1091 return _IMP_atom._object_cast_to_ForceFieldParameters(o)
1093 _object_types.append(
"ForceSwitch")
1096 def _object_cast_to_ForceSwitch(o):
1097 """_object_cast_to_ForceSwitch(Object o) -> ForceSwitch"""
1098 return _IMP_atom._object_cast_to_ForceSwitch(o)
1100 _object_types.append(
"HydrogenPDBSelector")
1103 def _object_cast_to_HydrogenPDBSelector(o):
1104 """_object_cast_to_HydrogenPDBSelector(Object o) -> HydrogenPDBSelector"""
1105 return _IMP_atom._object_cast_to_HydrogenPDBSelector(o)
1107 _object_types.append(
"ImproperSingletonScore")
1110 def _object_cast_to_ImproperSingletonScore(o):
1111 """_object_cast_to_ImproperSingletonScore(Object o) -> ImproperSingletonScore"""
1112 return _IMP_atom._object_cast_to_ImproperSingletonScore(o)
1114 _object_types.append(
"LennardJonesPairScore")
1117 def _object_cast_to_LennardJonesPairScore(o):
1118 """_object_cast_to_LennardJonesPairScore(Object o) -> LennardJonesPairScore"""
1119 return _IMP_atom._object_cast_to_LennardJonesPairScore(o)
1121 _object_types.append(
"Mol2Selector")
1124 def _object_cast_to_Mol2Selector(o):
1125 """_object_cast_to_Mol2Selector(Object o) -> Mol2Selector"""
1126 return _IMP_atom._object_cast_to_Mol2Selector(o)
1128 _object_types.append(
"MolecularDynamics")
1131 def _object_cast_to_MolecularDynamics(o):
1132 """_object_cast_to_MolecularDynamics(Object o) -> MolecularDynamics"""
1133 return _IMP_atom._object_cast_to_MolecularDynamics(o)
1135 _object_types.append(
"NPDBSelector")
1138 def _object_cast_to_NPDBSelector(o):
1139 """_object_cast_to_NPDBSelector(Object o) -> NPDBSelector"""
1140 return _IMP_atom._object_cast_to_NPDBSelector(o)
1142 _object_types.append(
"NonAlternativePDBSelector")
1145 def _object_cast_to_NonAlternativePDBSelector(o):
1146 """_object_cast_to_NonAlternativePDBSelector(Object o) -> NonAlternativePDBSelector"""
1147 return _IMP_atom._object_cast_to_NonAlternativePDBSelector(o)
1149 _object_types.append(
"NonHydrogenMol2Selector")
1152 def _object_cast_to_NonHydrogenMol2Selector(o):
1153 """_object_cast_to_NonHydrogenMol2Selector(Object o) -> NonHydrogenMol2Selector"""
1154 return _IMP_atom._object_cast_to_NonHydrogenMol2Selector(o)
1156 _object_types.append(
"NonHydrogenPDBSelector")
1159 def _object_cast_to_NonHydrogenPDBSelector(o):
1160 """_object_cast_to_NonHydrogenPDBSelector(Object o) -> NonHydrogenPDBSelector"""
1161 return _IMP_atom._object_cast_to_NonHydrogenPDBSelector(o)
1163 _object_types.append(
"NonWaterNonHydrogenPDBSelector")
1166 def _object_cast_to_NonWaterNonHydrogenPDBSelector(o):
1167 """_object_cast_to_NonWaterNonHydrogenPDBSelector(Object o) -> NonWaterNonHydrogenPDBSelector"""
1168 return _IMP_atom._object_cast_to_NonWaterNonHydrogenPDBSelector(o)
1170 _object_types.append(
"NonWaterPDBSelector")
1173 def _object_cast_to_NonWaterPDBSelector(o):
1174 """_object_cast_to_NonWaterPDBSelector(Object o) -> NonWaterPDBSelector"""
1175 return _IMP_atom._object_cast_to_NonWaterPDBSelector(o)
1177 _object_types.append(
"NotPDBSelector")
1180 def _object_cast_to_NotPDBSelector(o):
1181 """_object_cast_to_NotPDBSelector(Object o) -> NotPDBSelector"""
1182 return _IMP_atom._object_cast_to_NotPDBSelector(o)
1184 _object_types.append(
"OrPDBSelector")
1187 def _object_cast_to_OrPDBSelector(o):
1188 """_object_cast_to_OrPDBSelector(Object o) -> OrPDBSelector"""
1189 return _IMP_atom._object_cast_to_OrPDBSelector(o)
1191 _object_types.append(
"PPDBSelector")
1194 def _object_cast_to_PPDBSelector(o):
1195 """_object_cast_to_PPDBSelector(Object o) -> PPDBSelector"""
1196 return _IMP_atom._object_cast_to_PPDBSelector(o)
1198 _object_types.append(
"ProteinLigandAtomPairScore")
1201 def _object_cast_to_ProteinLigandAtomPairScore(o):
1202 """_object_cast_to_ProteinLigandAtomPairScore(Object o) -> ProteinLigandAtomPairScore"""
1203 return _IMP_atom._object_cast_to_ProteinLigandAtomPairScore(o)
1205 _object_types.append(
"ProteinLigandRestraint")
1208 def _object_cast_to_ProteinLigandRestraint(o):
1209 """_object_cast_to_ProteinLigandRestraint(Object o) -> ProteinLigandRestraint"""
1210 return _IMP_atom._object_cast_to_ProteinLigandRestraint(o)
1212 _object_types.append(
"SameResiduePairFilter")
1215 def _object_cast_to_SameResiduePairFilter(o):
1216 """_object_cast_to_SameResiduePairFilter(Object o) -> SameResiduePairFilter"""
1217 return _IMP_atom._object_cast_to_SameResiduePairFilter(o)
1219 _object_types.append(
"SoapPairFilter")
1222 def _object_cast_to_SoapPairFilter(o):
1223 """_object_cast_to_SoapPairFilter(Object o) -> SoapPairFilter"""
1224 return _IMP_atom._object_cast_to_SoapPairFilter(o)
1226 _object_types.append(
"SmoothingFunction")
1229 def _object_cast_to_SmoothingFunction(o):
1230 """_object_cast_to_SmoothingFunction(Object o) -> SmoothingFunction"""
1231 return _IMP_atom._object_cast_to_SmoothingFunction(o)
1233 _object_types.append(
"StereochemistryPairFilter")
1236 def _object_cast_to_StereochemistryPairFilter(o):
1237 """_object_cast_to_StereochemistryPairFilter(Object o) -> StereochemistryPairFilter"""
1238 return _IMP_atom._object_cast_to_StereochemistryPairFilter(o)
1240 _object_types.append(
"VelocityScalingOptimizerState")
1243 def _object_cast_to_VelocityScalingOptimizerState(o):
1244 """_object_cast_to_VelocityScalingOptimizerState(Object o) -> VelocityScalingOptimizerState"""
1245 return _IMP_atom._object_cast_to_VelocityScalingOptimizerState(o)
1247 _object_types.append(
"WaterPDBSelector")
1250 def _object_cast_to_WaterPDBSelector(o):
1251 """_object_cast_to_WaterPDBSelector(Object o) -> WaterPDBSelector"""
1252 return _IMP_atom._object_cast_to_WaterPDBSelector(o)
1254 _object_types.append(
"WritePDBOptimizerState")
1257 def _object_cast_to_WritePDBOptimizerState(o):
1258 """_object_cast_to_WritePDBOptimizerState(Object o) -> WritePDBOptimizerState"""
1259 return _IMP_atom._object_cast_to_WritePDBOptimizerState(o)
1262 _plural_types.append(
"AtomTypes")
1263 _value_types.append(
"AtomType")
1266 CHARMMAtomTopologies=list
1267 _plural_types.append(
"CHARMMAtomTopologies")
1268 _value_types.append(
"CHARMMAtomTopology")
1271 CHARMMBondEndpoints=list
1272 _plural_types.append(
"CHARMMBondEndpoints")
1273 _value_types.append(
"CHARMMBondEndpoint")
1276 CHARMMBondParametersList=list
1277 _plural_types.append(
"CHARMMBondParametersList")
1278 _value_types.append(
"CHARMMBondParameters")
1281 CHARMMDihedralParametersList=list
1282 _plural_types.append(
"CHARMMDihedralParametersList")
1283 _value_types.append(
"CHARMMDihedralParameters")
1286 _object_types.append(
"CHARMMIdealResidueTopology")
1289 def _object_cast_to_CHARMMIdealResidueTopology(o):
1290 """_object_cast_to_CHARMMIdealResidueTopology(Object o) -> CHARMMIdealResidueTopology"""
1291 return _IMP_atom._object_cast_to_CHARMMIdealResidueTopology(o)
1293 CHARMMInternalCoordinates=list
1294 _plural_types.append(
"CHARMMInternalCoordinates")
1295 _value_types.append(
"CHARMMInternalCoordinate")
1298 _object_types.append(
"CHARMMPatch")
1301 def _object_cast_to_CHARMMPatch(o):
1302 """_object_cast_to_CHARMMPatch(Object o) -> CHARMMPatch"""
1303 return _IMP_atom._object_cast_to_CHARMMPatch(o)
1305 _object_types.append(
"CHARMMResidueTopologyBase")
1308 def _object_cast_to_CHARMMResidueTopologyBase(o):
1309 """_object_cast_to_CHARMMResidueTopologyBase(Object o) -> CHARMMResidueTopologyBase"""
1310 return _IMP_atom._object_cast_to_CHARMMResidueTopologyBase(o)
1313 _plural_types.append(
"ResidueTypes")
1314 _value_types.append(
"ResidueType")
1318 _plural_types.append(
"ChainTypes")
1319 _value_types.append(
"ChainType")
1323 _plural_types.append(
"Selections")
1324 _value_types.append(
"Selection")
1327 _object_types.append(
"RemoveRigidMotionOptimizerState")
1330 def _object_cast_to_RemoveRigidMotionOptimizerState(o):
1331 """_object_cast_to_RemoveRigidMotionOptimizerState(Object o) -> RemoveRigidMotionOptimizerState"""
1332 return _IMP_atom._object_cast_to_RemoveRigidMotionOptimizerState(o)
1334 _object_types.append(
"BerendsenThermostatOptimizerState")
1337 def _object_cast_to_BerendsenThermostatOptimizerState(o):
1338 """_object_cast_to_BerendsenThermostatOptimizerState(Object o) -> BerendsenThermostatOptimizerState"""
1339 return _IMP_atom._object_cast_to_BerendsenThermostatOptimizerState(o)
1341 _object_types.append(
"LangevinThermostatOptimizerState")
1344 def _object_cast_to_LangevinThermostatOptimizerState(o):
1345 """_object_cast_to_LangevinThermostatOptimizerState(Object o) -> LangevinThermostatOptimizerState"""
1346 return _IMP_atom._object_cast_to_LangevinThermostatOptimizerState(o)
1348 _object_types.append(
"SelectionGeometry")
1351 def _object_cast_to_SelectionGeometry(o):
1352 """_object_cast_to_SelectionGeometry(Object o) -> SelectionGeometry"""
1353 return _IMP_atom._object_cast_to_SelectionGeometry(o)
1355 _object_types.append(
"HierarchyGeometry")
1358 def _object_cast_to_HierarchyGeometry(o):
1359 """_object_cast_to_HierarchyGeometry(Object o) -> HierarchyGeometry"""
1360 return _IMP_atom._object_cast_to_HierarchyGeometry(o)
1362 _object_types.append(
"HierarchiesGeometry")
1365 def _object_cast_to_HierarchiesGeometry(o):
1366 """_object_cast_to_HierarchiesGeometry(Object o) -> HierarchiesGeometry"""
1367 return _IMP_atom._object_cast_to_HierarchiesGeometry(o)
1369 _object_types.append(
"BondGeometry")
1372 def _object_cast_to_BondGeometry(o):
1373 """_object_cast_to_BondGeometry(Object o) -> BondGeometry"""
1374 return _IMP_atom._object_cast_to_BondGeometry(o)
1376 _object_types.append(
"BondsGeometry")
1379 def _object_cast_to_BondsGeometry(o):
1380 """_object_cast_to_BondsGeometry(Object o) -> BondsGeometry"""
1381 return _IMP_atom._object_cast_to_BondsGeometry(o)
1383 _object_types.append(
"CAAngleRestraint")
1386 def _object_cast_to_CAAngleRestraint(o):
1387 """_object_cast_to_CAAngleRestraint(Object o) -> CAAngleRestraint"""
1388 return _IMP_atom._object_cast_to_CAAngleRestraint(o)
1390 _object_types.append(
"CADihedralRestraint")
1393 def _object_cast_to_CADihedralRestraint(o):
1394 """_object_cast_to_CADihedralRestraint(Object o) -> CADihedralRestraint"""
1395 return _IMP_atom._object_cast_to_CADihedralRestraint(o)
1397 _object_types.append(
"HelixRestraint")
1400 def _object_cast_to_HelixRestraint(o):
1401 """_object_cast_to_HelixRestraint(Object o) -> HelixRestraint"""
1402 return _IMP_atom._object_cast_to_HelixRestraint(o)
1404 CHARMMDihedrals=list
1405 _plural_types.append(
"CHARMMDihedrals")
1406 _value_types.append(
"CHARMMDihedral")
1410 _plural_types.append(
"CHARMMBonds")
1411 _value_types.append(
"CHARMMBond")
1415 _plural_types.append(
"CHARMMAngles")
1416 _value_types.append(
"CHARMMAngle")
1419 """Proxy of C++ IMP::atom::Bond class"""
1420 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
1422 def __init__(self, *args):
1424 __init__(IMP::atom::Bond self) -> Bond
1425 __init__(IMP::atom::Bond self, Model m, ParticleIndex id) -> Bond
1426 __init__(IMP::atom::Bond self, _ParticleAdaptor d) -> Bond
1428 this = _IMP_atom.new_Bond(*args)
1430 self.this.append(this)
1434 def show(self, *args):
1436 show(Bond self, _ostream out)
1439 return _IMP_atom.Bond_show(self, *args)
1442 def get_is_setup(*args):
1444 get_is_setup(_ParticleAdaptor p) -> bool
1445 get_is_setup(Model m, ParticleIndex pi) -> bool
1447 return _IMP_atom.Bond_get_is_setup(*args)
1449 get_is_setup = staticmethod(get_is_setup)
1450 UNKNOWN = _IMP_atom.Bond_UNKNOWN
1451 NONBIOLOGICAL = _IMP_atom.Bond_NONBIOLOGICAL
1452 SINGLE = _IMP_atom.Bond_SINGLE
1453 DOUBLE = _IMP_atom.Bond_DOUBLE
1454 TRIPLE = _IMP_atom.Bond_TRIPLE
1455 HYDROGEN = _IMP_atom.Bond_HYDROGEN
1456 SALT = _IMP_atom.Bond_SALT
1457 PEPTIDE = _IMP_atom.Bond_PEPTIDE
1458 AMIDE = _IMP_atom.Bond_AMIDE
1459 AROMATIC = _IMP_atom.Bond_AROMATIC
1461 def get_bonded(self, i):
1462 """get_bonded(Bond self, unsigned int i) -> Bonded"""
1463 return _IMP_atom.Bond_get_bonded(self, i)
1467 """get_type(Bond self) -> IMP::Int"""
1468 return _IMP_atom.Bond_get_type(self)
1471 def set_type(self, t):
1472 """set_type(Bond self, IMP::Int t)"""
1473 return _IMP_atom.Bond_set_type(self, t)
1477 """get_order(Bond self) -> IMP::Int"""
1478 return _IMP_atom.Bond_get_order(self)
1481 def set_order(self, t):
1482 """set_order(Bond self, IMP::Int t)"""
1483 return _IMP_atom.Bond_set_order(self, t)
1486 def get_length(self):
1487 """get_length(Bond self) -> IMP::Float"""
1488 return _IMP_atom.Bond_get_length(self)
1491 def set_length(self, t):
1492 """set_length(Bond self, IMP::Float t)"""
1493 return _IMP_atom.Bond_set_length(self, t)
1496 def get_stiffness(self):
1497 """get_stiffness(Bond self) -> IMP::Float"""
1498 return _IMP_atom.Bond_get_stiffness(self)
1501 def set_stiffness(self, t):
1502 """set_stiffness(Bond self, IMP::Float t)"""
1503 return _IMP_atom.Bond_set_stiffness(self, t)
1506 def get_length_key():
1507 """get_length_key() -> FloatKey"""
1508 return _IMP_atom.Bond_get_length_key()
1510 get_length_key = staticmethod(get_length_key)
1512 def add_attribute(self, *args):
1514 add_attribute(Bond self, FloatKey k, IMP::Float v, bool opt)
1515 add_attribute(Bond self, FloatKey a0, IMP::Float a1)
1516 add_attribute(Bond self, IntKey a0, IMP::Int a1)
1517 add_attribute(Bond self, FloatsKey a0, IMP::Floats a1)
1518 add_attribute(Bond self, IntsKey a0, IMP::Ints a1)
1519 add_attribute(Bond self, StringKey a0, IMP::String a1)
1520 add_attribute(Bond self, ParticleIndexKey a0, Particle a1)
1521 add_attribute(Bond self, ObjectKey a0, Object a1)
1523 return _IMP_atom.Bond_add_attribute(self, *args)
1526 def get_value(self, *args):
1528 get_value(Bond self, FloatKey a0) -> IMP::Float
1529 get_value(Bond self, IntKey a0) -> IMP::Int
1530 get_value(Bond self, FloatsKey a0) -> IMP::Floats
1531 get_value(Bond self, IntsKey a0) -> IMP::Ints
1532 get_value(Bond self, StringKey a0) -> IMP::String
1533 get_value(Bond self, ParticleIndexKey a0) -> Particle
1534 get_value(Bond self, ObjectKey a0) -> Object
1536 return _IMP_atom.Bond_get_value(self, *args)
1539 def set_value(self, *args):
1541 set_value(Bond self, FloatKey a0, IMP::Float a1)
1542 set_value(Bond self, IntKey a0, IMP::Int a1)
1543 set_value(Bond self, FloatsKey a0, IMP::Floats a1)
1544 set_value(Bond self, IntsKey a0, IMP::Ints a1)
1545 set_value(Bond self, StringKey a0, IMP::String a1)
1546 set_value(Bond self, ParticleIndexKey a0, Particle a1)
1547 set_value(Bond self, ObjectKey a0, Object a1)
1549 return _IMP_atom.Bond_set_value(self, *args)
1552 def remove_attribute(self, *args):
1554 remove_attribute(Bond self, FloatKey a0)
1555 remove_attribute(Bond self, IntKey a0)
1556 remove_attribute(Bond self, FloatsKey a0)
1557 remove_attribute(Bond self, IntsKey a0)
1558 remove_attribute(Bond self, StringKey a0)
1559 remove_attribute(Bond self, ParticleIndexKey a0)
1560 remove_attribute(Bond self, ObjectKey a0)
1562 return _IMP_atom.Bond_remove_attribute(self, *args)
1565 def has_attribute(self, *args):
1567 has_attribute(Bond self, FloatKey a0) -> bool
1568 has_attribute(Bond self, IntKey a0) -> bool
1569 has_attribute(Bond self, FloatsKey a0) -> bool
1570 has_attribute(Bond self, IntsKey a0) -> bool
1571 has_attribute(Bond self, StringKey a0) -> bool
1572 has_attribute(Bond self, ParticleIndexKey a0) -> bool
1573 has_attribute(Bond self, ObjectKey a0) -> bool
1575 return _IMP_atom.Bond_has_attribute(self, *args)
1578 def get_derivative(self, a0):
1579 """get_derivative(Bond self, FloatKey a0) -> double"""
1580 return _IMP_atom.Bond_get_derivative(self, a0)
1584 """get_name(Bond self) -> std::string"""
1585 return _IMP_atom.Bond_get_name(self)
1588 def clear_caches(self):
1589 """clear_caches(Bond self)"""
1590 return _IMP_atom.Bond_clear_caches(self)
1593 def set_name(self, a0):
1594 """set_name(Bond self, std::string a0)"""
1595 return _IMP_atom.Bond_set_name(self, a0)
1599 """set_check_level(Bond self, IMP::CheckLevel a0)"""
1600 return _IMP_atom.Bond_set_check_level(self, a0)
1603 def add_to_derivative(self, a0, a1, a2):
1604 """add_to_derivative(Bond self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1605 return _IMP_atom.Bond_add_to_derivative(self, a0, a1, a2)
1608 def set_is_optimized(self, a0, a1):
1609 """set_is_optimized(Bond self, FloatKey a0, bool a1)"""
1610 return _IMP_atom.Bond_set_is_optimized(self, a0, a1)
1613 def get_is_optimized(self, a0):
1614 """get_is_optimized(Bond self, FloatKey a0) -> bool"""
1615 return _IMP_atom.Bond_get_is_optimized(self, a0)
1619 """get_check_level(Bond self) -> IMP::CheckLevel"""
1620 return _IMP_atom.Bond_get_check_level(self)
1623 def __eq__(self, *args):
1625 __eq__(Bond self, Bond o) -> bool
1626 __eq__(Bond self, Particle d) -> bool
1628 return _IMP_atom.Bond___eq__(self, *args)
1631 def __ne__(self, *args):
1633 __ne__(Bond self, Bond o) -> bool
1634 __ne__(Bond self, Particle d) -> bool
1636 return _IMP_atom.Bond___ne__(self, *args)
1639 def __le__(self, *args):
1641 __le__(Bond self, Bond o) -> bool
1642 __le__(Bond self, Particle d) -> bool
1644 return _IMP_atom.Bond___le__(self, *args)
1647 def __lt__(self, *args):
1649 __lt__(Bond self, Bond o) -> bool
1650 __lt__(Bond self, Particle d) -> bool
1652 return _IMP_atom.Bond___lt__(self, *args)
1655 def __ge__(self, *args):
1657 __ge__(Bond self, Bond o) -> bool
1658 __ge__(Bond self, Particle d) -> bool
1660 return _IMP_atom.Bond___ge__(self, *args)
1663 def __gt__(self, *args):
1665 __gt__(Bond self, Bond o) -> bool
1666 __gt__(Bond self, Particle d) -> bool
1668 return _IMP_atom.Bond___gt__(self, *args)
1672 """__hash__(Bond self) -> std::size_t"""
1673 return _IMP_atom.Bond___hash__(self)
1677 """__str__(Bond self) -> std::string"""
1678 return _IMP_atom.Bond___str__(self)
1682 """__repr__(Bond self) -> std::string"""
1683 return _IMP_atom.Bond___repr__(self)
1685 __swig_destroy__ = _IMP_atom.delete_Bond
1686 __del__ =
lambda self:
None
1687 Bond_swigregister = _IMP_atom.Bond_swigregister
1688 Bond_swigregister(Bond)
1690 def Bond_get_is_setup(*args):
1692 get_is_setup(_ParticleAdaptor p) -> bool
1693 Bond_get_is_setup(Model m, ParticleIndex pi) -> bool
1695 return _IMP_atom.Bond_get_is_setup(*args)
1697 def Bond_get_length_key():
1698 """Bond_get_length_key() -> FloatKey"""
1699 return _IMP_atom.Bond_get_length_key()
1702 """Proxy of C++ IMP::atom::Bonded class"""
1703 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
1705 def __init__(self, *args):
1707 __init__(IMP::atom::Bonded self) -> Bonded
1708 __init__(IMP::atom::Bonded self, Model m, ParticleIndex id) -> Bonded
1709 __init__(IMP::atom::Bonded self, _ParticleAdaptor d) -> Bonded
1711 this = _IMP_atom.new_Bonded(*args)
1713 self.this.append(this)
1717 def show(self, *args):
1719 show(Bonded self, _ostream out)
1722 return _IMP_atom.Bonded_show(self, *args)
1725 def setup_particle(*args):
1727 setup_particle(Model m, ParticleIndex pi) -> Bonded
1728 setup_particle(_ParticleAdaptor decorator) -> Bonded
1730 return _IMP_atom.Bonded_setup_particle(*args)
1732 setup_particle = staticmethod(setup_particle)
1734 def get_is_setup(*args):
1736 get_is_setup(_ParticleAdaptor p) -> bool
1737 get_is_setup(Model m, ParticleIndex pi) -> bool
1739 return _IMP_atom.Bonded_get_is_setup(*args)
1741 get_is_setup = staticmethod(get_is_setup)
1743 def get_number_of_bonds(self):
1744 """get_number_of_bonds(Bonded self) -> unsigned int"""
1745 return _IMP_atom.Bonded_get_number_of_bonds(self)
1748 def get_bond_indexes(self):
1749 """get_bond_indexes(Bonded self) -> IMP::ParticleIndexes"""
1750 return _IMP_atom.Bonded_get_bond_indexes(self)
1754 """get_bond(Bonded self, unsigned int i) -> Bond"""
1755 return _IMP_atom.Bonded_get_bond(self, i)
1758 def get_bonded(self, i):
1759 """get_bonded(Bonded self, unsigned int i) -> Bonded"""
1760 return _IMP_atom.Bonded_get_bonded(self, i)
1763 def add_attribute(self, *args):
1765 add_attribute(Bonded self, FloatKey k, IMP::Float v, bool opt)
1766 add_attribute(Bonded self, FloatKey a0, IMP::Float a1)
1767 add_attribute(Bonded self, IntKey a0, IMP::Int a1)
1768 add_attribute(Bonded self, FloatsKey a0, IMP::Floats a1)
1769 add_attribute(Bonded self, IntsKey a0, IMP::Ints a1)
1770 add_attribute(Bonded self, StringKey a0, IMP::String a1)
1771 add_attribute(Bonded self, ParticleIndexKey a0, Particle a1)
1772 add_attribute(Bonded self, ObjectKey a0, Object a1)
1774 return _IMP_atom.Bonded_add_attribute(self, *args)
1777 def get_value(self, *args):
1779 get_value(Bonded self, FloatKey a0) -> IMP::Float
1780 get_value(Bonded self, IntKey a0) -> IMP::Int
1781 get_value(Bonded self, FloatsKey a0) -> IMP::Floats
1782 get_value(Bonded self, IntsKey a0) -> IMP::Ints
1783 get_value(Bonded self, StringKey a0) -> IMP::String
1784 get_value(Bonded self, ParticleIndexKey a0) -> Particle
1785 get_value(Bonded self, ObjectKey a0) -> Object
1787 return _IMP_atom.Bonded_get_value(self, *args)
1790 def set_value(self, *args):
1792 set_value(Bonded self, FloatKey a0, IMP::Float a1)
1793 set_value(Bonded self, IntKey a0, IMP::Int a1)
1794 set_value(Bonded self, FloatsKey a0, IMP::Floats a1)
1795 set_value(Bonded self, IntsKey a0, IMP::Ints a1)
1796 set_value(Bonded self, StringKey a0, IMP::String a1)
1797 set_value(Bonded self, ParticleIndexKey a0, Particle a1)
1798 set_value(Bonded self, ObjectKey a0, Object a1)
1800 return _IMP_atom.Bonded_set_value(self, *args)
1803 def remove_attribute(self, *args):
1805 remove_attribute(Bonded self, FloatKey a0)
1806 remove_attribute(Bonded self, IntKey a0)
1807 remove_attribute(Bonded self, FloatsKey a0)
1808 remove_attribute(Bonded self, IntsKey a0)
1809 remove_attribute(Bonded self, StringKey a0)
1810 remove_attribute(Bonded self, ParticleIndexKey a0)
1811 remove_attribute(Bonded self, ObjectKey a0)
1813 return _IMP_atom.Bonded_remove_attribute(self, *args)
1816 def has_attribute(self, *args):
1818 has_attribute(Bonded self, FloatKey a0) -> bool
1819 has_attribute(Bonded self, IntKey a0) -> bool
1820 has_attribute(Bonded self, FloatsKey a0) -> bool
1821 has_attribute(Bonded self, IntsKey a0) -> bool
1822 has_attribute(Bonded self, StringKey a0) -> bool
1823 has_attribute(Bonded self, ParticleIndexKey a0) -> bool
1824 has_attribute(Bonded self, ObjectKey a0) -> bool
1826 return _IMP_atom.Bonded_has_attribute(self, *args)
1829 def get_derivative(self, a0):
1830 """get_derivative(Bonded self, FloatKey a0) -> double"""
1831 return _IMP_atom.Bonded_get_derivative(self, a0)
1835 """get_name(Bonded self) -> std::string"""
1836 return _IMP_atom.Bonded_get_name(self)
1839 def clear_caches(self):
1840 """clear_caches(Bonded self)"""
1841 return _IMP_atom.Bonded_clear_caches(self)
1844 def set_name(self, a0):
1845 """set_name(Bonded self, std::string a0)"""
1846 return _IMP_atom.Bonded_set_name(self, a0)
1850 """set_check_level(Bonded self, IMP::CheckLevel a0)"""
1851 return _IMP_atom.Bonded_set_check_level(self, a0)
1854 def add_to_derivative(self, a0, a1, a2):
1855 """add_to_derivative(Bonded self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1856 return _IMP_atom.Bonded_add_to_derivative(self, a0, a1, a2)
1859 def set_is_optimized(self, a0, a1):
1860 """set_is_optimized(Bonded self, FloatKey a0, bool a1)"""
1861 return _IMP_atom.Bonded_set_is_optimized(self, a0, a1)
1864 def get_is_optimized(self, a0):
1865 """get_is_optimized(Bonded self, FloatKey a0) -> bool"""
1866 return _IMP_atom.Bonded_get_is_optimized(self, a0)
1870 """get_check_level(Bonded self) -> IMP::CheckLevel"""
1871 return _IMP_atom.Bonded_get_check_level(self)
1874 def __eq__(self, *args):
1876 __eq__(Bonded self, Bonded o) -> bool
1877 __eq__(Bonded self, Particle d) -> bool
1879 return _IMP_atom.Bonded___eq__(self, *args)
1882 def __ne__(self, *args):
1884 __ne__(Bonded self, Bonded o) -> bool
1885 __ne__(Bonded self, Particle d) -> bool
1887 return _IMP_atom.Bonded___ne__(self, *args)
1890 def __le__(self, *args):
1892 __le__(Bonded self, Bonded o) -> bool
1893 __le__(Bonded self, Particle d) -> bool
1895 return _IMP_atom.Bonded___le__(self, *args)
1898 def __lt__(self, *args):
1900 __lt__(Bonded self, Bonded o) -> bool
1901 __lt__(Bonded self, Particle d) -> bool
1903 return _IMP_atom.Bonded___lt__(self, *args)
1906 def __ge__(self, *args):
1908 __ge__(Bonded self, Bonded o) -> bool
1909 __ge__(Bonded self, Particle d) -> bool
1911 return _IMP_atom.Bonded___ge__(self, *args)
1914 def __gt__(self, *args):
1916 __gt__(Bonded self, Bonded o) -> bool
1917 __gt__(Bonded self, Particle d) -> bool
1919 return _IMP_atom.Bonded___gt__(self, *args)
1923 """__hash__(Bonded self) -> std::size_t"""
1924 return _IMP_atom.Bonded___hash__(self)
1928 """__str__(Bonded self) -> std::string"""
1929 return _IMP_atom.Bonded___str__(self)
1933 """__repr__(Bonded self) -> std::string"""
1934 return _IMP_atom.Bonded___repr__(self)
1936 __swig_destroy__ = _IMP_atom.delete_Bonded
1937 __del__ =
lambda self:
None
1938 Bonded_swigregister = _IMP_atom.Bonded_swigregister
1939 Bonded_swigregister(Bonded)
1941 def Bonded_setup_particle(*args):
1943 setup_particle(Model m, ParticleIndex pi) -> Bonded
1944 Bonded_setup_particle(_ParticleAdaptor decorator) -> Bonded
1946 return _IMP_atom.Bonded_setup_particle(*args)
1948 def Bonded_get_is_setup(*args):
1950 get_is_setup(_ParticleAdaptor p) -> bool
1951 Bonded_get_is_setup(Model m, ParticleIndex pi) -> bool
1953 return _IMP_atom.Bonded_get_is_setup(*args)
1958 create_custom_bond(Bonded a, Bonded b, IMP::Float length, IMP::Float stiffness=-1) -> Bond
1959 create_custom_bond(Bonded a, Bonded b, IMP::Float length) -> Bond
1961 return _IMP_atom.create_custom_bond(a, b, length, stiffness)
1965 create_bond(Bonded a, Bonded b, IMP::Int t) -> Bond
1966 create_bond(Bonded a, Bonded b, Bond o) -> Bond
1968 return _IMP_atom.create_bond(*args)
1971 """destroy_bond(Bond b)"""
1972 return _IMP_atom.destroy_bond(b)
1975 """get_bond(Bonded a, Bonded b) -> Bond"""
1976 return _IMP_atom.get_bond(a, b)
1978 """Proxy of C++ IMP::atom::BondGeometry class"""
1979 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
1981 def __init__(self, *args):
1983 __init__(IMP::atom::BondGeometry self, Particle p) -> BondGeometry
1984 __init__(IMP::atom::BondGeometry self, Bond d) -> BondGeometry
1986 this = _IMP_atom.new_BondGeometry(*args)
1988 self.this.append(this)
1992 def get_version_info(self):
1993 """get_version_info(BondGeometry self) -> VersionInfo"""
1994 return _IMP_atom.BondGeometry_get_version_info(self)
1998 """__str__(BondGeometry self) -> std::string"""
1999 return _IMP_atom.BondGeometry___str__(self)
2003 """__repr__(BondGeometry self) -> std::string"""
2004 return _IMP_atom.BondGeometry___repr__(self)
2009 return _object_cast_to_BondGeometry(o)
2011 BondGeometry_swigregister = _IMP_atom.BondGeometry_swigregister
2012 BondGeometry_swigregister(BondGeometry)
2015 """Proxy of C++ IMP::atom::BondsGeometry class"""
2016 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2018 def __init__(self, sc):
2019 """__init__(IMP::atom::BondsGeometry self, SingletonContainer sc) -> BondsGeometry"""
2020 this = _IMP_atom.new_BondsGeometry(sc)
2022 self.this.append(this)
2026 def get_version_info(self):
2027 """get_version_info(BondsGeometry self) -> VersionInfo"""
2028 return _IMP_atom.BondsGeometry_get_version_info(self)
2032 """__str__(BondsGeometry self) -> std::string"""
2033 return _IMP_atom.BondsGeometry___str__(self)
2037 """__repr__(BondsGeometry self) -> std::string"""
2038 return _IMP_atom.BondsGeometry___repr__(self)
2043 return _object_cast_to_BondsGeometry(o)
2045 BondsGeometry_swigregister = _IMP_atom.BondsGeometry_swigregister
2046 BondsGeometry_swigregister(BondsGeometry)
2049 """Proxy of C++ IMP::atom::Hierarchy class"""
2050 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2052 def __init__(self, *args):
2054 __init__(IMP::atom::Hierarchy self, Model m, ParticleIndex pi) -> Hierarchy
2055 __init__(IMP::atom::Hierarchy self, _ParticleAdaptor pi) -> Hierarchy
2056 __init__(IMP::atom::Hierarchy self) -> Hierarchy
2057 __init__(IMP::atom::Hierarchy self, Hierarchy h) -> Hierarchy
2059 this = _IMP_atom.new_Hierarchy(*args)
2061 self.this.append(this)
2065 def setup_particle(*args):
2067 setup_particle(Particle p, _ParticleIndexesAdaptor children) -> Hierarchy
2068 setup_particle(Particle p) -> Hierarchy
2069 setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor children) -> Hierarchy
2070 setup_particle(Model m, ParticleIndex pi) -> Hierarchy
2072 return _IMP_atom.Hierarchy_setup_particle(*args)
2074 setup_particle = staticmethod(setup_particle)
2076 def get_is_setup(*args):
2078 get_is_setup(Particle p) -> bool
2079 get_is_setup(Model m, ParticleIndex p) -> bool
2081 return _IMP_atom.Hierarchy_get_is_setup(*args)
2083 get_is_setup = staticmethod(get_is_setup)
2085 def get_is_valid(self, print_info=False):
2087 get_is_valid(Hierarchy self, bool print_info=False) -> bool
2088 get_is_valid(Hierarchy self) -> bool
2090 return _IMP_atom.Hierarchy_get_is_valid(self, print_info)
2093 def add_child(self, o):
2094 """add_child(Hierarchy self, Hierarchy o)"""
2095 return _IMP_atom.Hierarchy_add_child(self, o)
2098 def get_child(self, i):
2099 """get_child(Hierarchy self, unsigned int i) -> Hierarchy"""
2100 return _IMP_atom.Hierarchy_get_child(self, i)
2103 def get_children(self):
2104 """get_children(Hierarchy self) -> IMP::atom::Hierarchies"""
2105 return _IMP_atom.Hierarchy_get_children(self)
2108 def get_parent(self):
2109 """get_parent(Hierarchy self) -> Hierarchy"""
2110 return _IMP_atom.Hierarchy_get_parent(self)
2114 """get_traits() -> HierarchyTraits"""
2115 return _IMP_atom.Hierarchy_get_traits()
2117 get_traits = staticmethod(get_traits)
2119 def show(self, *args):
2121 show(Hierarchy self, _ostream out, std::string delimiter)
2122 show(Hierarchy self, _ostream out)
2123 show(Hierarchy self)
2125 return _IMP_atom.Hierarchy_show(self, *args)
2128 def add_attribute(self, *args):
2130 add_attribute(Hierarchy self, FloatKey k, IMP::Float v, bool opt)
2131 add_attribute(Hierarchy self, FloatKey a0, IMP::Float a1)
2132 add_attribute(Hierarchy self, IntKey a0, IMP::Int a1)
2133 add_attribute(Hierarchy self, FloatsKey a0, IMP::Floats a1)
2134 add_attribute(Hierarchy self, IntsKey a0, IMP::Ints a1)
2135 add_attribute(Hierarchy self, StringKey a0, IMP::String a1)
2136 add_attribute(Hierarchy self, ParticleIndexKey a0, Particle a1)
2137 add_attribute(Hierarchy self, ObjectKey a0, Object a1)
2139 return _IMP_atom.Hierarchy_add_attribute(self, *args)
2142 def get_value(self, *args):
2144 get_value(Hierarchy self, FloatKey a0) -> IMP::Float
2145 get_value(Hierarchy self, IntKey a0) -> IMP::Int
2146 get_value(Hierarchy self, FloatsKey a0) -> IMP::Floats
2147 get_value(Hierarchy self, IntsKey a0) -> IMP::Ints
2148 get_value(Hierarchy self, StringKey a0) -> IMP::String
2149 get_value(Hierarchy self, ParticleIndexKey a0) -> Particle
2150 get_value(Hierarchy self, ObjectKey a0) -> Object
2152 return _IMP_atom.Hierarchy_get_value(self, *args)
2155 def set_value(self, *args):
2157 set_value(Hierarchy self, FloatKey a0, IMP::Float a1)
2158 set_value(Hierarchy self, IntKey a0, IMP::Int a1)
2159 set_value(Hierarchy self, FloatsKey a0, IMP::Floats a1)
2160 set_value(Hierarchy self, IntsKey a0, IMP::Ints a1)
2161 set_value(Hierarchy self, StringKey a0, IMP::String a1)
2162 set_value(Hierarchy self, ParticleIndexKey a0, Particle a1)
2163 set_value(Hierarchy self, ObjectKey a0, Object a1)
2165 return _IMP_atom.Hierarchy_set_value(self, *args)
2168 def remove_attribute(self, *args):
2170 remove_attribute(Hierarchy self, FloatKey a0)
2171 remove_attribute(Hierarchy self, IntKey a0)
2172 remove_attribute(Hierarchy self, FloatsKey a0)
2173 remove_attribute(Hierarchy self, IntsKey a0)
2174 remove_attribute(Hierarchy self, StringKey a0)
2175 remove_attribute(Hierarchy self, ParticleIndexKey a0)
2176 remove_attribute(Hierarchy self, ObjectKey a0)
2178 return _IMP_atom.Hierarchy_remove_attribute(self, *args)
2181 def has_attribute(self, *args):
2183 has_attribute(Hierarchy self, FloatKey a0) -> bool
2184 has_attribute(Hierarchy self, IntKey a0) -> bool
2185 has_attribute(Hierarchy self, FloatsKey a0) -> bool
2186 has_attribute(Hierarchy self, IntsKey a0) -> bool
2187 has_attribute(Hierarchy self, StringKey a0) -> bool
2188 has_attribute(Hierarchy self, ParticleIndexKey a0) -> bool
2189 has_attribute(Hierarchy self, ObjectKey a0) -> bool
2191 return _IMP_atom.Hierarchy_has_attribute(self, *args)
2194 def get_derivative(self, a0):
2195 """get_derivative(Hierarchy self, FloatKey a0) -> double"""
2196 return _IMP_atom.Hierarchy_get_derivative(self, a0)
2200 """get_name(Hierarchy self) -> std::string"""
2201 return _IMP_atom.Hierarchy_get_name(self)
2204 def clear_caches(self):
2205 """clear_caches(Hierarchy self)"""
2206 return _IMP_atom.Hierarchy_clear_caches(self)
2209 def set_name(self, a0):
2210 """set_name(Hierarchy self, std::string a0)"""
2211 return _IMP_atom.Hierarchy_set_name(self, a0)
2215 """set_check_level(Hierarchy self, IMP::CheckLevel a0)"""
2216 return _IMP_atom.Hierarchy_set_check_level(self, a0)
2219 def add_to_derivative(self, a0, a1, a2):
2220 """add_to_derivative(Hierarchy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2221 return _IMP_atom.Hierarchy_add_to_derivative(self, a0, a1, a2)
2224 def set_is_optimized(self, a0, a1):
2225 """set_is_optimized(Hierarchy self, FloatKey a0, bool a1)"""
2226 return _IMP_atom.Hierarchy_set_is_optimized(self, a0, a1)
2229 def get_is_optimized(self, a0):
2230 """get_is_optimized(Hierarchy self, FloatKey a0) -> bool"""
2231 return _IMP_atom.Hierarchy_get_is_optimized(self, a0)
2235 """get_check_level(Hierarchy self) -> IMP::CheckLevel"""
2236 return _IMP_atom.Hierarchy_get_check_level(self)
2239 def __eq__(self, *args):
2241 __eq__(Hierarchy self, Hierarchy o) -> bool
2242 __eq__(Hierarchy self, Particle d) -> bool
2244 return _IMP_atom.Hierarchy___eq__(self, *args)
2247 def __ne__(self, *args):
2249 __ne__(Hierarchy self, Hierarchy o) -> bool
2250 __ne__(Hierarchy self, Particle d) -> bool
2252 return _IMP_atom.Hierarchy___ne__(self, *args)
2255 def __le__(self, *args):
2257 __le__(Hierarchy self, Hierarchy o) -> bool
2258 __le__(Hierarchy self, Particle d) -> bool
2260 return _IMP_atom.Hierarchy___le__(self, *args)
2263 def __lt__(self, *args):
2265 __lt__(Hierarchy self, Hierarchy o) -> bool
2266 __lt__(Hierarchy self, Particle d) -> bool
2268 return _IMP_atom.Hierarchy___lt__(self, *args)
2271 def __ge__(self, *args):
2273 __ge__(Hierarchy self, Hierarchy o) -> bool
2274 __ge__(Hierarchy self, Particle d) -> bool
2276 return _IMP_atom.Hierarchy___ge__(self, *args)
2279 def __gt__(self, *args):
2281 __gt__(Hierarchy self, Hierarchy o) -> bool
2282 __gt__(Hierarchy self, Particle d) -> bool
2284 return _IMP_atom.Hierarchy___gt__(self, *args)
2288 """__hash__(Hierarchy self) -> std::size_t"""
2289 return _IMP_atom.Hierarchy___hash__(self)
2293 """__str__(Hierarchy self) -> std::string"""
2294 return _IMP_atom.Hierarchy___str__(self)
2298 """__repr__(Hierarchy self) -> std::string"""
2299 return _IMP_atom.Hierarchy___repr__(self)
2301 __swig_destroy__ = _IMP_atom.delete_Hierarchy
2302 __del__ =
lambda self:
None
2303 Hierarchy_swigregister = _IMP_atom.Hierarchy_swigregister
2304 Hierarchy_swigregister(Hierarchy)
2306 def Hierarchy_setup_particle(*args):
2308 setup_particle(Particle p, _ParticleIndexesAdaptor children) -> Hierarchy
2309 setup_particle(Particle p) -> Hierarchy
2310 setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor children) -> Hierarchy
2311 Hierarchy_setup_particle(Model m, ParticleIndex pi) -> Hierarchy
2313 return _IMP_atom.Hierarchy_setup_particle(*args)
2315 def Hierarchy_get_is_setup(*args):
2317 get_is_setup(Particle p) -> bool
2318 Hierarchy_get_is_setup(Model m, ParticleIndex p) -> bool
2320 return _IMP_atom.Hierarchy_get_is_setup(*args)
2322 def Hierarchy_get_traits():
2323 """Hierarchy_get_traits() -> HierarchyTraits"""
2324 return _IMP_atom.Hierarchy_get_traits()
2327 _IMP_atom.ATOM_TYPE_swigconstant(_IMP_atom)
2328 ATOM_TYPE = _IMP_atom.ATOM_TYPE
2330 _IMP_atom.RESIDUE_TYPE_swigconstant(_IMP_atom)
2331 RESIDUE_TYPE = _IMP_atom.RESIDUE_TYPE
2333 _IMP_atom.CHAIN_TYPE_swigconstant(_IMP_atom)
2334 CHAIN_TYPE = _IMP_atom.CHAIN_TYPE
2336 _IMP_atom.MOLECULE_TYPE_swigconstant(_IMP_atom)
2337 MOLECULE_TYPE = _IMP_atom.MOLECULE_TYPE
2339 _IMP_atom.DOMAIN_TYPE_swigconstant(_IMP_atom)
2340 DOMAIN_TYPE = _IMP_atom.DOMAIN_TYPE
2342 _IMP_atom.FRAGMENT_TYPE_swigconstant(_IMP_atom)
2343 FRAGMENT_TYPE = _IMP_atom.FRAGMENT_TYPE
2345 _IMP_atom.XYZ_TYPE_swigconstant(_IMP_atom)
2346 XYZ_TYPE = _IMP_atom.XYZ_TYPE
2348 _IMP_atom.XYZR_TYPE_swigconstant(_IMP_atom)
2349 XYZR_TYPE = _IMP_atom.XYZR_TYPE
2351 _IMP_atom.MASS_TYPE_swigconstant(_IMP_atom)
2352 MASS_TYPE = _IMP_atom.MASS_TYPE
2354 _IMP_atom.STATE_TYPE_swigconstant(_IMP_atom)
2355 STATE_TYPE = _IMP_atom.STATE_TYPE
2357 def get_by_type(mhd, t):
2358 """get_by_type(Hierarchy mhd, IMP::atom::GetByType t) -> IMP::atom::Hierarchies"""
2359 return _IMP_atom.get_by_type(mhd, t)
2361 def create_fragment(ps):
2362 """create_fragment(IMP::atom::Hierarchies const & ps) -> Hierarchy"""
2363 return _IMP_atom.create_fragment(ps)
2365 def get_internal_bonds(mhd):
2366 """get_internal_bonds(Hierarchy mhd) -> IMP::atom::Bonds"""
2367 return _IMP_atom.get_internal_bonds(mhd)
2370 """get_root(Hierarchy h) -> Hierarchy"""
2371 return _IMP_atom.get_root(h)
2375 show(Hierarchy h, _ostream out)
2378 return _IMP_atom.show(*args)
2382 create_rigid_body(IMP::atom::Hierarchies const & h, std::string name) -> RigidBody
2383 create_rigid_body(IMP::atom::Hierarchies const & h) -> RigidBody
2384 create_rigid_body(Hierarchy h) -> RigidBody
2386 return _IMP_atom.create_rigid_body(*args)
2389 """create_compatible_rigid_body(Hierarchy h, Hierarchy reference) -> RigidBody"""
2390 return _IMP_atom.create_compatible_rigid_body(h, reference)
2392 def get_is_heterogen(h):
2393 """get_is_heterogen(Hierarchy h) -> bool"""
2394 return _IMP_atom.get_is_heterogen(h)
2397 """create_clone(Hierarchy d) -> Hierarchy"""
2398 return _IMP_atom.create_clone(d)
2400 def create_clone_one(d):
2401 """create_clone_one(Hierarchy d) -> Hierarchy"""
2402 return _IMP_atom.create_clone_one(d)
2405 """destroy(Hierarchy d)"""
2406 return _IMP_atom.destroy(d)
2408 def get_bounding_box(h):
2409 """get_bounding_box(Hierarchy h) -> BoundingBox3D"""
2410 return _IMP_atom.get_bounding_box(h)
2412 def get_bounding_sphere(h):
2413 """get_bounding_sphere(Hierarchy h) -> Sphere3D"""
2414 return _IMP_atom.get_bounding_sphere(h)
2416 """Proxy of C++ IMP::atom::Angle class"""
2417 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2419 def __init__(self, *args):
2421 __init__(IMP::atom::Angle self) -> Angle
2422 __init__(IMP::atom::Angle self, Model m, ParticleIndex id) -> Angle
2423 __init__(IMP::atom::Angle self, _ParticleAdaptor d) -> Angle
2425 this = _IMP_atom.new_Angle(*args)
2427 self.this.append(this)
2431 def show(self, *args):
2433 show(Angle self, _ostream out)
2436 return _IMP_atom.Angle_show(self, *args)
2439 def setup_particle(*args):
2441 setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c) -> Angle
2442 setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c) -> Angle
2444 return _IMP_atom.Angle_setup_particle(*args)
2446 setup_particle = staticmethod(setup_particle)
2448 def get_is_setup(*args):
2450 get_is_setup(_ParticleAdaptor p) -> bool
2451 get_is_setup(Model m, ParticleIndex pi) -> bool
2453 return _IMP_atom.Angle_get_is_setup(*args)
2455 get_is_setup = staticmethod(get_is_setup)
2457 def get_particle(self, *args):
2459 get_particle(Angle self) -> Particle
2460 get_particle(Angle self, unsigned int i) -> Particle
2462 return _IMP_atom.Angle_get_particle(self, *args)
2465 def get_ideal(self):
2466 """get_ideal(Angle self) -> IMP::Float"""
2467 return _IMP_atom.Angle_get_ideal(self)
2470 def set_ideal(self, t):
2471 """set_ideal(Angle self, IMP::Float t)"""
2472 return _IMP_atom.Angle_set_ideal(self, t)
2475 def get_stiffness(self):
2476 """get_stiffness(Angle self) -> IMP::Float"""
2477 return _IMP_atom.Angle_get_stiffness(self)
2480 def set_stiffness(self, t):
2481 """set_stiffness(Angle self, IMP::Float t)"""
2482 return _IMP_atom.Angle_set_stiffness(self, t)
2485 def get_particle_key(i):
2486 """get_particle_key(unsigned int i) -> ParticleIndexKey"""
2487 return _IMP_atom.Angle_get_particle_key(i)
2489 get_particle_key = staticmethod(get_particle_key)
2491 def get_ideal_key():
2492 """get_ideal_key() -> FloatKey"""
2493 return _IMP_atom.Angle_get_ideal_key()
2495 get_ideal_key = staticmethod(get_ideal_key)
2497 def get_stiffness_key():
2498 """get_stiffness_key() -> FloatKey"""
2499 return _IMP_atom.Angle_get_stiffness_key()
2501 get_stiffness_key = staticmethod(get_stiffness_key)
2503 def add_attribute(self, *args):
2505 add_attribute(Angle self, FloatKey k, IMP::Float v, bool opt)
2506 add_attribute(Angle self, FloatKey a0, IMP::Float a1)
2507 add_attribute(Angle self, IntKey a0, IMP::Int a1)
2508 add_attribute(Angle self, FloatsKey a0, IMP::Floats a1)
2509 add_attribute(Angle self, IntsKey a0, IMP::Ints a1)
2510 add_attribute(Angle self, StringKey a0, IMP::String a1)
2511 add_attribute(Angle self, ParticleIndexKey a0, Particle a1)
2512 add_attribute(Angle self, ObjectKey a0, Object a1)
2514 return _IMP_atom.Angle_add_attribute(self, *args)
2517 def get_value(self, *args):
2519 get_value(Angle self, FloatKey a0) -> IMP::Float
2520 get_value(Angle self, IntKey a0) -> IMP::Int
2521 get_value(Angle self, FloatsKey a0) -> IMP::Floats
2522 get_value(Angle self, IntsKey a0) -> IMP::Ints
2523 get_value(Angle self, StringKey a0) -> IMP::String
2524 get_value(Angle self, ParticleIndexKey a0) -> Particle
2525 get_value(Angle self, ObjectKey a0) -> Object
2527 return _IMP_atom.Angle_get_value(self, *args)
2530 def set_value(self, *args):
2532 set_value(Angle self, FloatKey a0, IMP::Float a1)
2533 set_value(Angle self, IntKey a0, IMP::Int a1)
2534 set_value(Angle self, FloatsKey a0, IMP::Floats a1)
2535 set_value(Angle self, IntsKey a0, IMP::Ints a1)
2536 set_value(Angle self, StringKey a0, IMP::String a1)
2537 set_value(Angle self, ParticleIndexKey a0, Particle a1)
2538 set_value(Angle self, ObjectKey a0, Object a1)
2540 return _IMP_atom.Angle_set_value(self, *args)
2543 def remove_attribute(self, *args):
2545 remove_attribute(Angle self, FloatKey a0)
2546 remove_attribute(Angle self, IntKey a0)
2547 remove_attribute(Angle self, FloatsKey a0)
2548 remove_attribute(Angle self, IntsKey a0)
2549 remove_attribute(Angle self, StringKey a0)
2550 remove_attribute(Angle self, ParticleIndexKey a0)
2551 remove_attribute(Angle self, ObjectKey a0)
2553 return _IMP_atom.Angle_remove_attribute(self, *args)
2556 def has_attribute(self, *args):
2558 has_attribute(Angle self, FloatKey a0) -> bool
2559 has_attribute(Angle self, IntKey a0) -> bool
2560 has_attribute(Angle self, FloatsKey a0) -> bool
2561 has_attribute(Angle self, IntsKey a0) -> bool
2562 has_attribute(Angle self, StringKey a0) -> bool
2563 has_attribute(Angle self, ParticleIndexKey a0) -> bool
2564 has_attribute(Angle self, ObjectKey a0) -> bool
2566 return _IMP_atom.Angle_has_attribute(self, *args)
2569 def get_derivative(self, a0):
2570 """get_derivative(Angle self, FloatKey a0) -> double"""
2571 return _IMP_atom.Angle_get_derivative(self, a0)
2575 """get_name(Angle self) -> std::string"""
2576 return _IMP_atom.Angle_get_name(self)
2579 def clear_caches(self):
2580 """clear_caches(Angle self)"""
2581 return _IMP_atom.Angle_clear_caches(self)
2584 def set_name(self, a0):
2585 """set_name(Angle self, std::string a0)"""
2586 return _IMP_atom.Angle_set_name(self, a0)
2590 """set_check_level(Angle self, IMP::CheckLevel a0)"""
2591 return _IMP_atom.Angle_set_check_level(self, a0)
2594 def add_to_derivative(self, a0, a1, a2):
2595 """add_to_derivative(Angle self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2596 return _IMP_atom.Angle_add_to_derivative(self, a0, a1, a2)
2599 def set_is_optimized(self, a0, a1):
2600 """set_is_optimized(Angle self, FloatKey a0, bool a1)"""
2601 return _IMP_atom.Angle_set_is_optimized(self, a0, a1)
2604 def get_is_optimized(self, a0):
2605 """get_is_optimized(Angle self, FloatKey a0) -> bool"""
2606 return _IMP_atom.Angle_get_is_optimized(self, a0)
2610 """get_check_level(Angle self) -> IMP::CheckLevel"""
2611 return _IMP_atom.Angle_get_check_level(self)
2614 def __eq__(self, *args):
2616 __eq__(Angle self, Angle o) -> bool
2617 __eq__(Angle self, Particle d) -> bool
2619 return _IMP_atom.Angle___eq__(self, *args)
2622 def __ne__(self, *args):
2624 __ne__(Angle self, Angle o) -> bool
2625 __ne__(Angle self, Particle d) -> bool
2627 return _IMP_atom.Angle___ne__(self, *args)
2630 def __le__(self, *args):
2632 __le__(Angle self, Angle o) -> bool
2633 __le__(Angle self, Particle d) -> bool
2635 return _IMP_atom.Angle___le__(self, *args)
2638 def __lt__(self, *args):
2640 __lt__(Angle self, Angle o) -> bool
2641 __lt__(Angle self, Particle d) -> bool
2643 return _IMP_atom.Angle___lt__(self, *args)
2646 def __ge__(self, *args):
2648 __ge__(Angle self, Angle o) -> bool
2649 __ge__(Angle self, Particle d) -> bool
2651 return _IMP_atom.Angle___ge__(self, *args)
2654 def __gt__(self, *args):
2656 __gt__(Angle self, Angle o) -> bool
2657 __gt__(Angle self, Particle d) -> bool
2659 return _IMP_atom.Angle___gt__(self, *args)
2663 """__hash__(Angle self) -> std::size_t"""
2664 return _IMP_atom.Angle___hash__(self)
2668 """__str__(Angle self) -> std::string"""
2669 return _IMP_atom.Angle___str__(self)
2673 """__repr__(Angle self) -> std::string"""
2674 return _IMP_atom.Angle___repr__(self)
2676 __swig_destroy__ = _IMP_atom.delete_Angle
2677 __del__ =
lambda self:
None
2678 Angle_swigregister = _IMP_atom.Angle_swigregister
2679 Angle_swigregister(Angle)
2681 def Angle_setup_particle(*args):
2683 setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c) -> Angle
2684 Angle_setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c) -> Angle
2686 return _IMP_atom.Angle_setup_particle(*args)
2688 def Angle_get_is_setup(*args):
2690 get_is_setup(_ParticleAdaptor p) -> bool
2691 Angle_get_is_setup(Model m, ParticleIndex pi) -> bool
2693 return _IMP_atom.Angle_get_is_setup(*args)
2695 def Angle_get_particle_key(i):
2696 """Angle_get_particle_key(unsigned int i) -> ParticleIndexKey"""
2697 return _IMP_atom.Angle_get_particle_key(i)
2699 def Angle_get_ideal_key():
2700 """Angle_get_ideal_key() -> FloatKey"""
2701 return _IMP_atom.Angle_get_ideal_key()
2703 def Angle_get_stiffness_key():
2704 """Angle_get_stiffness_key() -> FloatKey"""
2705 return _IMP_atom.Angle_get_stiffness_key()
2708 """Proxy of C++ IMP::atom::Dihedral class"""
2709 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2711 def __init__(self, *args):
2713 __init__(IMP::atom::Dihedral self) -> Dihedral
2714 __init__(IMP::atom::Dihedral self, Model m, ParticleIndex id) -> Dihedral
2715 __init__(IMP::atom::Dihedral self, _ParticleAdaptor d) -> Dihedral
2717 this = _IMP_atom.new_Dihedral(*args)
2719 self.this.append(this)
2723 def show(self, *args):
2725 show(Dihedral self, _ostream out)
2728 return _IMP_atom.Dihedral_show(self, *args)
2731 def setup_particle(*args):
2733 setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2734 setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2736 return _IMP_atom.Dihedral_setup_particle(*args)
2738 setup_particle = staticmethod(setup_particle)
2740 def get_is_setup(*args):
2742 get_is_setup(_ParticleAdaptor p) -> bool
2743 get_is_setup(Model m, ParticleIndex pi) -> bool
2745 return _IMP_atom.Dihedral_get_is_setup(*args)
2747 get_is_setup = staticmethod(get_is_setup)
2749 def get_particle(self, *args):
2751 get_particle(Dihedral self) -> Particle
2752 get_particle(Dihedral self, unsigned int i) -> Particle
2754 return _IMP_atom.Dihedral_get_particle(self, *args)
2757 def get_ideal(self):
2758 """get_ideal(Dihedral self) -> IMP::Float"""
2759 return _IMP_atom.Dihedral_get_ideal(self)
2762 def set_ideal(self, t):
2763 """set_ideal(Dihedral self, IMP::Float t)"""
2764 return _IMP_atom.Dihedral_set_ideal(self, t)
2767 def get_multiplicity(self):
2768 """get_multiplicity(Dihedral self) -> IMP::Int"""
2769 return _IMP_atom.Dihedral_get_multiplicity(self)
2772 def set_multiplicity(self, t):
2773 """set_multiplicity(Dihedral self, IMP::Int t)"""
2774 return _IMP_atom.Dihedral_set_multiplicity(self, t)
2777 def get_stiffness(self):
2778 """get_stiffness(Dihedral self) -> IMP::Float"""
2779 return _IMP_atom.Dihedral_get_stiffness(self)
2782 def set_stiffness(self, t):
2783 """set_stiffness(Dihedral self, IMP::Float t)"""
2784 return _IMP_atom.Dihedral_set_stiffness(self, t)
2787 def get_particle_key(i):
2788 """get_particle_key(unsigned int i) -> ParticleIndexKey"""
2789 return _IMP_atom.Dihedral_get_particle_key(i)
2791 get_particle_key = staticmethod(get_particle_key)
2793 def get_ideal_key():
2794 """get_ideal_key() -> FloatKey"""
2795 return _IMP_atom.Dihedral_get_ideal_key()
2797 get_ideal_key = staticmethod(get_ideal_key)
2799 def get_multiplicity_key():
2800 """get_multiplicity_key() -> IntKey"""
2801 return _IMP_atom.Dihedral_get_multiplicity_key()
2803 get_multiplicity_key = staticmethod(get_multiplicity_key)
2805 def get_stiffness_key():
2806 """get_stiffness_key() -> FloatKey"""
2807 return _IMP_atom.Dihedral_get_stiffness_key()
2809 get_stiffness_key = staticmethod(get_stiffness_key)
2811 def add_attribute(self, *args):
2813 add_attribute(Dihedral self, FloatKey k, IMP::Float v, bool opt)
2814 add_attribute(Dihedral self, FloatKey a0, IMP::Float a1)
2815 add_attribute(Dihedral self, IntKey a0, IMP::Int a1)
2816 add_attribute(Dihedral self, FloatsKey a0, IMP::Floats a1)
2817 add_attribute(Dihedral self, IntsKey a0, IMP::Ints a1)
2818 add_attribute(Dihedral self, StringKey a0, IMP::String a1)
2819 add_attribute(Dihedral self, ParticleIndexKey a0, Particle a1)
2820 add_attribute(Dihedral self, ObjectKey a0, Object a1)
2822 return _IMP_atom.Dihedral_add_attribute(self, *args)
2825 def get_value(self, *args):
2827 get_value(Dihedral self, FloatKey a0) -> IMP::Float
2828 get_value(Dihedral self, IntKey a0) -> IMP::Int
2829 get_value(Dihedral self, FloatsKey a0) -> IMP::Floats
2830 get_value(Dihedral self, IntsKey a0) -> IMP::Ints
2831 get_value(Dihedral self, StringKey a0) -> IMP::String
2832 get_value(Dihedral self, ParticleIndexKey a0) -> Particle
2833 get_value(Dihedral self, ObjectKey a0) -> Object
2835 return _IMP_atom.Dihedral_get_value(self, *args)
2838 def set_value(self, *args):
2840 set_value(Dihedral self, FloatKey a0, IMP::Float a1)
2841 set_value(Dihedral self, IntKey a0, IMP::Int a1)
2842 set_value(Dihedral self, FloatsKey a0, IMP::Floats a1)
2843 set_value(Dihedral self, IntsKey a0, IMP::Ints a1)
2844 set_value(Dihedral self, StringKey a0, IMP::String a1)
2845 set_value(Dihedral self, ParticleIndexKey a0, Particle a1)
2846 set_value(Dihedral self, ObjectKey a0, Object a1)
2848 return _IMP_atom.Dihedral_set_value(self, *args)
2851 def remove_attribute(self, *args):
2853 remove_attribute(Dihedral self, FloatKey a0)
2854 remove_attribute(Dihedral self, IntKey a0)
2855 remove_attribute(Dihedral self, FloatsKey a0)
2856 remove_attribute(Dihedral self, IntsKey a0)
2857 remove_attribute(Dihedral self, StringKey a0)
2858 remove_attribute(Dihedral self, ParticleIndexKey a0)
2859 remove_attribute(Dihedral self, ObjectKey a0)
2861 return _IMP_atom.Dihedral_remove_attribute(self, *args)
2864 def has_attribute(self, *args):
2866 has_attribute(Dihedral self, FloatKey a0) -> bool
2867 has_attribute(Dihedral self, IntKey a0) -> bool
2868 has_attribute(Dihedral self, FloatsKey a0) -> bool
2869 has_attribute(Dihedral self, IntsKey a0) -> bool
2870 has_attribute(Dihedral self, StringKey a0) -> bool
2871 has_attribute(Dihedral self, ParticleIndexKey a0) -> bool
2872 has_attribute(Dihedral self, ObjectKey a0) -> bool
2874 return _IMP_atom.Dihedral_has_attribute(self, *args)
2877 def get_derivative(self, a0):
2878 """get_derivative(Dihedral self, FloatKey a0) -> double"""
2879 return _IMP_atom.Dihedral_get_derivative(self, a0)
2883 """get_name(Dihedral self) -> std::string"""
2884 return _IMP_atom.Dihedral_get_name(self)
2887 def clear_caches(self):
2888 """clear_caches(Dihedral self)"""
2889 return _IMP_atom.Dihedral_clear_caches(self)
2892 def set_name(self, a0):
2893 """set_name(Dihedral self, std::string a0)"""
2894 return _IMP_atom.Dihedral_set_name(self, a0)
2898 """set_check_level(Dihedral self, IMP::CheckLevel a0)"""
2899 return _IMP_atom.Dihedral_set_check_level(self, a0)
2902 def add_to_derivative(self, a0, a1, a2):
2903 """add_to_derivative(Dihedral self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2904 return _IMP_atom.Dihedral_add_to_derivative(self, a0, a1, a2)
2907 def set_is_optimized(self, a0, a1):
2908 """set_is_optimized(Dihedral self, FloatKey a0, bool a1)"""
2909 return _IMP_atom.Dihedral_set_is_optimized(self, a0, a1)
2912 def get_is_optimized(self, a0):
2913 """get_is_optimized(Dihedral self, FloatKey a0) -> bool"""
2914 return _IMP_atom.Dihedral_get_is_optimized(self, a0)
2918 """get_check_level(Dihedral self) -> IMP::CheckLevel"""
2919 return _IMP_atom.Dihedral_get_check_level(self)
2922 def __eq__(self, *args):
2924 __eq__(Dihedral self, Dihedral o) -> bool
2925 __eq__(Dihedral self, Particle d) -> bool
2927 return _IMP_atom.Dihedral___eq__(self, *args)
2930 def __ne__(self, *args):
2932 __ne__(Dihedral self, Dihedral o) -> bool
2933 __ne__(Dihedral self, Particle d) -> bool
2935 return _IMP_atom.Dihedral___ne__(self, *args)
2938 def __le__(self, *args):
2940 __le__(Dihedral self, Dihedral o) -> bool
2941 __le__(Dihedral self, Particle d) -> bool
2943 return _IMP_atom.Dihedral___le__(self, *args)
2946 def __lt__(self, *args):
2948 __lt__(Dihedral self, Dihedral o) -> bool
2949 __lt__(Dihedral self, Particle d) -> bool
2951 return _IMP_atom.Dihedral___lt__(self, *args)
2954 def __ge__(self, *args):
2956 __ge__(Dihedral self, Dihedral o) -> bool
2957 __ge__(Dihedral self, Particle d) -> bool
2959 return _IMP_atom.Dihedral___ge__(self, *args)
2962 def __gt__(self, *args):
2964 __gt__(Dihedral self, Dihedral o) -> bool
2965 __gt__(Dihedral self, Particle d) -> bool
2967 return _IMP_atom.Dihedral___gt__(self, *args)
2971 """__hash__(Dihedral self) -> std::size_t"""
2972 return _IMP_atom.Dihedral___hash__(self)
2976 """__str__(Dihedral self) -> std::string"""
2977 return _IMP_atom.Dihedral___str__(self)
2981 """__repr__(Dihedral self) -> std::string"""
2982 return _IMP_atom.Dihedral___repr__(self)
2984 __swig_destroy__ = _IMP_atom.delete_Dihedral
2985 __del__ =
lambda self:
None
2986 Dihedral_swigregister = _IMP_atom.Dihedral_swigregister
2987 Dihedral_swigregister(Dihedral)
2989 def Dihedral_setup_particle(*args):
2991 setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2992 Dihedral_setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2994 return _IMP_atom.Dihedral_setup_particle(*args)
2996 def Dihedral_get_is_setup(*args):
2998 get_is_setup(_ParticleAdaptor p) -> bool
2999 Dihedral_get_is_setup(Model m, ParticleIndex pi) -> bool
3001 return _IMP_atom.Dihedral_get_is_setup(*args)
3003 def Dihedral_get_particle_key(i):
3004 """Dihedral_get_particle_key(unsigned int i) -> ParticleIndexKey"""
3005 return _IMP_atom.Dihedral_get_particle_key(i)
3007 def Dihedral_get_ideal_key():
3008 """Dihedral_get_ideal_key() -> FloatKey"""
3009 return _IMP_atom.Dihedral_get_ideal_key()
3011 def Dihedral_get_multiplicity_key():
3012 """Dihedral_get_multiplicity_key() -> IntKey"""
3013 return _IMP_atom.Dihedral_get_multiplicity_key()
3015 def Dihedral_get_stiffness_key():
3016 """Dihedral_get_stiffness_key() -> FloatKey"""
3017 return _IMP_atom.Dihedral_get_stiffness_key()
3020 """Proxy of C++ IMP::atom::SmoothingFunction class"""
3021 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3023 def __init__(self, *args, **kwargs):
3024 raise AttributeError(
"No constructor defined - class is abstract")
3026 def __call__(self, *args):
3028 __call__(SmoothingFunction self, double score, double distance) -> double
3029 __call__(SmoothingFunction self, double score, double deriv, double distance) -> IMP::DerivativePair
3031 return _IMP_atom.SmoothingFunction___call__(self, *args)
3033 __swig_destroy__ = _IMP_atom.delete_SmoothingFunction
3034 __del__ =
lambda self:
None
3037 """__str__(SmoothingFunction self) -> std::string"""
3038 return _IMP_atom.SmoothingFunction___str__(self)
3042 """__repr__(SmoothingFunction self) -> std::string"""
3043 return _IMP_atom.SmoothingFunction___repr__(self)
3048 return _object_cast_to_SmoothingFunction(o)
3050 SmoothingFunction_swigregister = _IMP_atom.SmoothingFunction_swigregister
3051 SmoothingFunction_swigregister(SmoothingFunction)
3053 class ForceSwitch(SmoothingFunction):
3054 """Proxy of C++ IMP::atom::ForceSwitch class"""
3055 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3057 def __init__(self, min_distance, max_distance):
3058 """__init__(IMP::atom::ForceSwitch self, double min_distance, double max_distance) -> ForceSwitch"""
3059 this = _IMP_atom.new_ForceSwitch(min_distance, max_distance)
3061 self.this.append(this)
3065 def __call__(self, *args):
3067 __call__(ForceSwitch self, double score, double distance) -> double
3068 __call__(ForceSwitch self, double score, double deriv, double distance) -> IMP::DerivativePair
3070 return _IMP_atom.ForceSwitch___call__(self, *args)
3073 def get_version_info(self):
3074 """get_version_info(ForceSwitch self) -> VersionInfo"""
3075 return _IMP_atom.ForceSwitch_get_version_info(self)
3079 """__str__(ForceSwitch self) -> std::string"""
3080 return _IMP_atom.ForceSwitch___str__(self)
3084 """__repr__(ForceSwitch self) -> std::string"""
3085 return _IMP_atom.ForceSwitch___repr__(self)
3090 return _object_cast_to_ForceSwitch(o)
3092 ForceSwitch_swigregister = _IMP_atom.ForceSwitch_swigregister
3093 ForceSwitch_swigregister(ForceSwitch)
3096 """Proxy of C++ IMP::atom::AngleSingletonScore class"""
3097 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3099 def __init__(self, f):
3100 """__init__(IMP::atom::AngleSingletonScore self, UnaryFunction f) -> AngleSingletonScore"""
3101 this = _IMP_atom.new_AngleSingletonScore(f)
3103 self.this.append(this)
3107 def do_get_inputs(self, m, pis):
3108 """do_get_inputs(AngleSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3109 return _IMP_atom.AngleSingletonScore_do_get_inputs(self, m, pis)
3112 def get_version_info(self):
3113 """get_version_info(AngleSingletonScore self) -> VersionInfo"""
3114 return _IMP_atom.AngleSingletonScore_get_version_info(self)
3118 """__str__(AngleSingletonScore self) -> std::string"""
3119 return _IMP_atom.AngleSingletonScore___str__(self)
3123 """__repr__(AngleSingletonScore self) -> std::string"""
3124 return _IMP_atom.AngleSingletonScore___repr__(self)
3129 return _object_cast_to_AngleSingletonScore(o)
3131 AngleSingletonScore_swigregister = _IMP_atom.AngleSingletonScore_swigregister
3132 AngleSingletonScore_swigregister(AngleSingletonScore)
3135 """Proxy of C++ IMP::atom::BondEndpointsRefiner class"""
3136 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3139 """__init__(IMP::atom::BondEndpointsRefiner self) -> BondEndpointsRefiner"""
3140 this = _IMP_atom.new_BondEndpointsRefiner()
3142 self.this.append(this)
3146 def do_get_inputs(self, m, pis):
3147 """do_get_inputs(BondEndpointsRefiner self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3148 return _IMP_atom.BondEndpointsRefiner_do_get_inputs(self, m, pis)
3151 def get_version_info(self):
3152 """get_version_info(BondEndpointsRefiner self) -> VersionInfo"""
3153 return _IMP_atom.BondEndpointsRefiner_get_version_info(self)
3157 """__str__(BondEndpointsRefiner self) -> std::string"""
3158 return _IMP_atom.BondEndpointsRefiner___str__(self)
3162 """__repr__(BondEndpointsRefiner self) -> std::string"""
3163 return _IMP_atom.BondEndpointsRefiner___repr__(self)
3168 return _object_cast_to_BondEndpointsRefiner(o)
3170 BondEndpointsRefiner_swigregister = _IMP_atom.BondEndpointsRefiner_swigregister
3171 BondEndpointsRefiner_swigregister(BondEndpointsRefiner)
3174 """Proxy of C++ IMP::atom::BondPairContainer class"""
3175 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3177 def __init__(self, sc):
3178 """__init__(IMP::atom::BondPairContainer self, SingletonContainer sc) -> BondPairContainer"""
3179 this = _IMP_atom.new_BondPairContainer(sc)
3181 self.this.append(this)
3185 def do_get_inputs(self):
3186 """do_get_inputs(BondPairContainer self) -> IMP::ModelObjectsTemp"""
3187 return _IMP_atom.BondPairContainer_do_get_inputs(self)
3190 def do_apply(self, sm):
3191 """do_apply(BondPairContainer self, PairModifier sm)"""
3192 return _IMP_atom.BondPairContainer_do_apply(self, sm)
3195 def get_version_info(self):
3196 """get_version_info(BondPairContainer self) -> VersionInfo"""
3197 return _IMP_atom.BondPairContainer_get_version_info(self)
3201 """__str__(BondPairContainer self) -> std::string"""
3202 return _IMP_atom.BondPairContainer___str__(self)
3206 """__repr__(BondPairContainer self) -> std::string"""
3207 return _IMP_atom.BondPairContainer___repr__(self)
3212 return _object_cast_to_BondPairContainer(o)
3214 BondPairContainer_swigregister = _IMP_atom.BondPairContainer_swigregister
3215 BondPairContainer_swigregister(BondPairContainer)
3218 """Proxy of C++ IMP::atom::BondSingletonScore class"""
3219 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3221 def __init__(self, f):
3222 """__init__(IMP::atom::BondSingletonScore self, UnaryFunction f) -> BondSingletonScore"""
3223 this = _IMP_atom.new_BondSingletonScore(f)
3225 self.this.append(this)
3229 def get_unary_function(self):
3230 """get_unary_function(BondSingletonScore self) -> UnaryFunction"""
3231 return _IMP_atom.BondSingletonScore_get_unary_function(self)
3234 def do_get_inputs(self, m, pis):
3235 """do_get_inputs(BondSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3236 return _IMP_atom.BondSingletonScore_do_get_inputs(self, m, pis)
3239 def get_version_info(self):
3240 """get_version_info(BondSingletonScore self) -> VersionInfo"""
3241 return _IMP_atom.BondSingletonScore_get_version_info(self)
3245 """__str__(BondSingletonScore self) -> std::string"""
3246 return _IMP_atom.BondSingletonScore___str__(self)
3250 """__repr__(BondSingletonScore self) -> std::string"""
3251 return _IMP_atom.BondSingletonScore___repr__(self)
3256 return _object_cast_to_BondSingletonScore(o)
3258 BondSingletonScore_swigregister = _IMP_atom.BondSingletonScore_swigregister
3259 BondSingletonScore_swigregister(BondSingletonScore)
3262 """Proxy of C++ IMP::atom::DihedralSingletonScore class"""
3263 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3266 """__init__(IMP::atom::DihedralSingletonScore self) -> DihedralSingletonScore"""
3267 this = _IMP_atom.new_DihedralSingletonScore()
3269 self.this.append(this)
3273 def do_get_inputs(self, m, pis):
3274 """do_get_inputs(DihedralSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3275 return _IMP_atom.DihedralSingletonScore_do_get_inputs(self, m, pis)
3278 def get_version_info(self):
3279 """get_version_info(DihedralSingletonScore self) -> VersionInfo"""
3280 return _IMP_atom.DihedralSingletonScore_get_version_info(self)
3284 """__str__(DihedralSingletonScore self) -> std::string"""
3285 return _IMP_atom.DihedralSingletonScore___str__(self)
3289 """__repr__(DihedralSingletonScore self) -> std::string"""
3290 return _IMP_atom.DihedralSingletonScore___repr__(self)
3295 return _object_cast_to_DihedralSingletonScore(o)
3297 DihedralSingletonScore_swigregister = _IMP_atom.DihedralSingletonScore_swigregister
3298 DihedralSingletonScore_swigregister(DihedralSingletonScore)
3301 """Proxy of C++ IMP::atom::ImproperSingletonScore class"""
3302 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3304 def __init__(self, f):
3305 """__init__(IMP::atom::ImproperSingletonScore self, UnaryFunction f) -> ImproperSingletonScore"""
3306 this = _IMP_atom.new_ImproperSingletonScore(f)
3308 self.this.append(this)
3312 def do_get_inputs(self, m, pis):
3313 """do_get_inputs(ImproperSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3314 return _IMP_atom.ImproperSingletonScore_do_get_inputs(self, m, pis)
3317 def get_version_info(self):
3318 """get_version_info(ImproperSingletonScore self) -> VersionInfo"""
3319 return _IMP_atom.ImproperSingletonScore_get_version_info(self)
3323 """__str__(ImproperSingletonScore self) -> std::string"""
3324 return _IMP_atom.ImproperSingletonScore___str__(self)
3328 """__repr__(ImproperSingletonScore self) -> std::string"""
3329 return _IMP_atom.ImproperSingletonScore___repr__(self)
3334 return _object_cast_to_ImproperSingletonScore(o)
3336 ImproperSingletonScore_swigregister = _IMP_atom.ImproperSingletonScore_swigregister
3337 ImproperSingletonScore_swigregister(ImproperSingletonScore)
3340 """Proxy of C++ IMP::atom::CenterOfMass class"""
3341 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3343 def get_constraint(self):
3344 """get_constraint(CenterOfMass self) -> Constraint"""
3345 return _IMP_atom.CenterOfMass_get_constraint(self)
3349 """get_mass(CenterOfMass self) -> IMP::Float"""
3350 return _IMP_atom.CenterOfMass_get_mass(self)
3353 def get_coordinate(self, i):
3354 """get_coordinate(CenterOfMass self, int i) -> IMP::Float"""
3355 return _IMP_atom.CenterOfMass_get_coordinate(self, i)
3358 def get_coordinates(self):
3359 """get_coordinates(CenterOfMass self) -> Vector3D"""
3360 return _IMP_atom.CenterOfMass_get_coordinates(self)
3363 def __init__(self, *args):
3365 __init__(IMP::atom::CenterOfMass self) -> CenterOfMass
3366 __init__(IMP::atom::CenterOfMass self, Model m, ParticleIndex id) -> CenterOfMass
3367 __init__(IMP::atom::CenterOfMass self, _ParticleAdaptor d) -> CenterOfMass
3369 this = _IMP_atom.new_CenterOfMass(*args)
3371 self.this.append(this)
3375 def show(self, *args):
3377 show(CenterOfMass self, _ostream out)
3378 show(CenterOfMass self)
3380 return _IMP_atom.CenterOfMass_show(self, *args)
3383 def setup_particle(*args):
3385 setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor members) -> CenterOfMass
3386 setup_particle(_ParticleAdaptor decorator, _ParticleIndexesAdaptor members) -> CenterOfMass
3387 setup_particle(Model m, ParticleIndex pi, Refiner refiner) -> CenterOfMass
3388 setup_particle(_ParticleAdaptor decorator, Refiner refiner) -> CenterOfMass
3390 return _IMP_atom.CenterOfMass_setup_particle(*args)
3392 setup_particle = staticmethod(setup_particle)
3394 def get_is_setup(*args):
3396 get_is_setup(_ParticleAdaptor p) -> bool
3397 get_is_setup(Model m, ParticleIndex pi) -> bool
3399 return _IMP_atom.CenterOfMass_get_is_setup(*args)
3401 get_is_setup = staticmethod(get_is_setup)
3403 def add_attribute(self, *args):
3405 add_attribute(CenterOfMass self, FloatKey k, IMP::Float v, bool opt)
3406 add_attribute(CenterOfMass self, FloatKey a0, IMP::Float a1)
3407 add_attribute(CenterOfMass self, IntKey a0, IMP::Int a1)
3408 add_attribute(CenterOfMass self, FloatsKey a0, IMP::Floats a1)
3409 add_attribute(CenterOfMass self, IntsKey a0, IMP::Ints a1)
3410 add_attribute(CenterOfMass self, StringKey a0, IMP::String a1)
3411 add_attribute(CenterOfMass self, ParticleIndexKey a0, Particle a1)
3412 add_attribute(CenterOfMass self, ObjectKey a0, Object a1)
3414 return _IMP_atom.CenterOfMass_add_attribute(self, *args)
3417 def get_value(self, *args):
3419 get_value(CenterOfMass self, FloatKey a0) -> IMP::Float
3420 get_value(CenterOfMass self, IntKey a0) -> IMP::Int
3421 get_value(CenterOfMass self, FloatsKey a0) -> IMP::Floats
3422 get_value(CenterOfMass self, IntsKey a0) -> IMP::Ints
3423 get_value(CenterOfMass self, StringKey a0) -> IMP::String
3424 get_value(CenterOfMass self, ParticleIndexKey a0) -> Particle
3425 get_value(CenterOfMass self, ObjectKey a0) -> Object
3427 return _IMP_atom.CenterOfMass_get_value(self, *args)
3430 def set_value(self, *args):
3432 set_value(CenterOfMass self, FloatKey a0, IMP::Float a1)
3433 set_value(CenterOfMass self, IntKey a0, IMP::Int a1)
3434 set_value(CenterOfMass self, FloatsKey a0, IMP::Floats a1)
3435 set_value(CenterOfMass self, IntsKey a0, IMP::Ints a1)
3436 set_value(CenterOfMass self, StringKey a0, IMP::String a1)
3437 set_value(CenterOfMass self, ParticleIndexKey a0, Particle a1)
3438 set_value(CenterOfMass self, ObjectKey a0, Object a1)
3440 return _IMP_atom.CenterOfMass_set_value(self, *args)
3443 def remove_attribute(self, *args):
3445 remove_attribute(CenterOfMass self, FloatKey a0)
3446 remove_attribute(CenterOfMass self, IntKey a0)
3447 remove_attribute(CenterOfMass self, FloatsKey a0)
3448 remove_attribute(CenterOfMass self, IntsKey a0)
3449 remove_attribute(CenterOfMass self, StringKey a0)
3450 remove_attribute(CenterOfMass self, ParticleIndexKey a0)
3451 remove_attribute(CenterOfMass self, ObjectKey a0)
3453 return _IMP_atom.CenterOfMass_remove_attribute(self, *args)
3456 def has_attribute(self, *args):
3458 has_attribute(CenterOfMass self, FloatKey a0) -> bool
3459 has_attribute(CenterOfMass self, IntKey a0) -> bool
3460 has_attribute(CenterOfMass self, FloatsKey a0) -> bool
3461 has_attribute(CenterOfMass self, IntsKey a0) -> bool
3462 has_attribute(CenterOfMass self, StringKey a0) -> bool
3463 has_attribute(CenterOfMass self, ParticleIndexKey a0) -> bool
3464 has_attribute(CenterOfMass self, ObjectKey a0) -> bool
3466 return _IMP_atom.CenterOfMass_has_attribute(self, *args)
3469 def get_derivative(self, a0):
3470 """get_derivative(CenterOfMass self, FloatKey a0) -> double"""
3471 return _IMP_atom.CenterOfMass_get_derivative(self, a0)
3475 """get_name(CenterOfMass self) -> std::string"""
3476 return _IMP_atom.CenterOfMass_get_name(self)
3479 def clear_caches(self):
3480 """clear_caches(CenterOfMass self)"""
3481 return _IMP_atom.CenterOfMass_clear_caches(self)
3484 def set_name(self, a0):
3485 """set_name(CenterOfMass self, std::string a0)"""
3486 return _IMP_atom.CenterOfMass_set_name(self, a0)
3490 """set_check_level(CenterOfMass self, IMP::CheckLevel a0)"""
3491 return _IMP_atom.CenterOfMass_set_check_level(self, a0)
3494 def add_to_derivative(self, a0, a1, a2):
3495 """add_to_derivative(CenterOfMass self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3496 return _IMP_atom.CenterOfMass_add_to_derivative(self, a0, a1, a2)
3499 def set_is_optimized(self, a0, a1):
3500 """set_is_optimized(CenterOfMass self, FloatKey a0, bool a1)"""
3501 return _IMP_atom.CenterOfMass_set_is_optimized(self, a0, a1)
3504 def get_is_optimized(self, a0):
3505 """get_is_optimized(CenterOfMass self, FloatKey a0) -> bool"""
3506 return _IMP_atom.CenterOfMass_get_is_optimized(self, a0)
3510 """get_check_level(CenterOfMass self) -> IMP::CheckLevel"""
3511 return _IMP_atom.CenterOfMass_get_check_level(self)
3514 def __eq__(self, *args):
3516 __eq__(CenterOfMass self, CenterOfMass o) -> bool
3517 __eq__(CenterOfMass self, Particle d) -> bool
3519 return _IMP_atom.CenterOfMass___eq__(self, *args)
3522 def __ne__(self, *args):
3524 __ne__(CenterOfMass self, CenterOfMass o) -> bool
3525 __ne__(CenterOfMass self, Particle d) -> bool
3527 return _IMP_atom.CenterOfMass___ne__(self, *args)
3530 def __le__(self, *args):
3532 __le__(CenterOfMass self, CenterOfMass o) -> bool
3533 __le__(CenterOfMass self, Particle d) -> bool
3535 return _IMP_atom.CenterOfMass___le__(self, *args)
3538 def __lt__(self, *args):
3540 __lt__(CenterOfMass self, CenterOfMass o) -> bool
3541 __lt__(CenterOfMass self, Particle d) -> bool
3543 return _IMP_atom.CenterOfMass___lt__(self, *args)
3546 def __ge__(self, *args):
3548 __ge__(CenterOfMass self, CenterOfMass o) -> bool
3549 __ge__(CenterOfMass self, Particle d) -> bool
3551 return _IMP_atom.CenterOfMass___ge__(self, *args)
3554 def __gt__(self, *args):
3556 __gt__(CenterOfMass self, CenterOfMass o) -> bool
3557 __gt__(CenterOfMass self, Particle d) -> bool
3559 return _IMP_atom.CenterOfMass___gt__(self, *args)
3563 """__hash__(CenterOfMass self) -> std::size_t"""
3564 return _IMP_atom.CenterOfMass___hash__(self)
3568 """__str__(CenterOfMass self) -> std::string"""
3569 return _IMP_atom.CenterOfMass___str__(self)
3573 """__repr__(CenterOfMass self) -> std::string"""
3574 return _IMP_atom.CenterOfMass___repr__(self)
3576 __swig_destroy__ = _IMP_atom.delete_CenterOfMass
3577 __del__ =
lambda self:
None
3578 CenterOfMass_swigregister = _IMP_atom.CenterOfMass_swigregister
3579 CenterOfMass_swigregister(CenterOfMass)
3581 def CenterOfMass_setup_particle(*args):
3583 setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor members) -> CenterOfMass
3584 setup_particle(_ParticleAdaptor decorator, _ParticleIndexesAdaptor members) -> CenterOfMass
3585 setup_particle(Model m, ParticleIndex pi, Refiner refiner) -> CenterOfMass
3586 CenterOfMass_setup_particle(_ParticleAdaptor decorator, Refiner refiner) -> CenterOfMass
3588 return _IMP_atom.CenterOfMass_setup_particle(*args)
3590 def CenterOfMass_get_is_setup(*args):
3592 get_is_setup(_ParticleAdaptor p) -> bool
3593 CenterOfMass_get_is_setup(Model m, ParticleIndex pi) -> bool
3595 return _IMP_atom.CenterOfMass_get_is_setup(*args)
3598 """Proxy of C++ IMP::atom::CoverBond class"""
3599 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3602 """__init__(IMP::atom::CoverBond self) -> CoverBond"""
3603 this = _IMP_atom.new_CoverBond()
3605 self.this.append(this)
3609 def do_get_inputs(self, m, pis):
3610 """do_get_inputs(CoverBond self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3611 return _IMP_atom.CoverBond_do_get_inputs(self, m, pis)
3614 def do_get_outputs(self, m, pis):
3615 """do_get_outputs(CoverBond self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3616 return _IMP_atom.CoverBond_do_get_outputs(self, m, pis)
3619 def get_version_info(self):
3620 """get_version_info(CoverBond self) -> VersionInfo"""
3621 return _IMP_atom.CoverBond_get_version_info(self)
3625 """__str__(CoverBond self) -> std::string"""
3626 return _IMP_atom.CoverBond___str__(self)
3630 """__repr__(CoverBond self) -> std::string"""
3631 return _IMP_atom.CoverBond___repr__(self)
3636 return _object_cast_to_CoverBond(o)
3638 CoverBond_swigregister = _IMP_atom.CoverBond_swigregister
3639 CoverBond_swigregister(CoverBond)
3642 """Proxy of C++ IMP::atom::Simulator class"""
3643 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3645 def __init__(self, *args):
3647 __init__(IMP::atom::Simulator self, Model m, std::string name, double wave_factor=1.0) -> Simulator
3648 __init__(IMP::atom::Simulator self, Model m, std::string name) -> Simulator
3649 __init__(IMP::atom::Simulator self, Model m) -> Simulator
3651 if self.__class__ == Simulator:
3655 this = _IMP_atom.new_Simulator(_self, *args)
3657 self.this.append(this)
3661 if self.__class__ != Simulator:
3662 _director_objects.register(self)
3667 def simulate(self, time_in_fs):
3668 """simulate(Simulator self, double time_in_fs) -> double"""
3669 return _IMP_atom.Simulator_simulate(self, time_in_fs)
3672 def simulate_wave(self, time_in_fs, max_time_step_factor=10.0, base=1.5):
3674 simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0, double base=1.5) -> double
3675 simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0) -> double
3676 simulate_wave(Simulator self, double time_in_fs) -> double
3678 return _IMP_atom.Simulator_simulate_wave(self, time_in_fs, max_time_step_factor, base)
3681 def get_temperature(self):
3682 """get_temperature(Simulator self) -> double"""
3683 return _IMP_atom.Simulator_get_temperature(self)
3686 def set_temperature(self, d):
3687 """set_temperature(Simulator self, double d)"""
3688 return _IMP_atom.Simulator_set_temperature(self, d)
3691 def set_maximum_time_step(self, ts):
3692 """set_maximum_time_step(Simulator self, double ts)"""
3693 return _IMP_atom.Simulator_set_maximum_time_step(self, ts)
3696 def get_maximum_time_step(self):
3697 """get_maximum_time_step(Simulator self) -> double"""
3698 return _IMP_atom.Simulator_get_maximum_time_step(self)
3701 def get_last_time_step(self):
3702 """get_last_time_step(Simulator self) -> double"""
3703 return _IMP_atom.Simulator_get_last_time_step(self)
3706 def set_time_step(self, ts):
3707 """set_time_step(Simulator self, double ts)"""
3708 return _IMP_atom.Simulator_set_time_step(self, ts)
3712 """get_kt(Simulator self) -> double"""
3713 return _IMP_atom.Simulator_get_kt(self)
3716 def get_current_time(self):
3717 """get_current_time(Simulator self) -> double"""
3718 return _IMP_atom.Simulator_get_current_time(self)
3721 def set_current_time(self, ct):
3722 """set_current_time(Simulator self, double ct)"""
3723 return _IMP_atom.Simulator_set_current_time(self, ct)
3726 def get_simulation_particles(self):
3727 """get_simulation_particles(Simulator self) -> IMP::ParticlesTemp"""
3728 return _IMP_atom.Simulator_get_simulation_particles(self)
3731 def get_simulation_particle_indexes(self):
3732 """get_simulation_particle_indexes(Simulator self) -> IMP::ParticleIndexes"""
3733 return _IMP_atom.Simulator_get_simulation_particle_indexes(self)
3736 def remove_particle(self, d):
3737 """remove_particle(Simulator self, Particle d)"""
3738 return _IMP_atom.Simulator_remove_particle(self, d)
3741 def remove_particles(self, d):
3742 """remove_particles(Simulator self, IMP::Particles const & d)"""
3743 return _IMP_atom.Simulator_remove_particles(self, d)
3746 def set_particles(self, ps):
3747 """set_particles(Simulator self, IMP::Particles const & ps)"""
3748 return _IMP_atom.Simulator_set_particles(self, ps)
3751 def set_particles_order(self, objs):
3752 """set_particles_order(Simulator self, IMP::Particles const & objs)"""
3753 return _IMP_atom.Simulator_set_particles_order(self, objs)
3757 """add_particle(Simulator self, Particle obj) -> unsigned int"""
3758 return _IMP_atom.Simulator_add_particle(self, obj)
3762 """add_particles(Simulator self, IMP::Particles const & objs)"""
3763 return _IMP_atom.Simulator_add_particles(self, objs)
3766 def clear_particles(self):
3767 """clear_particles(Simulator self)"""
3768 return _IMP_atom.Simulator_clear_particles(self)
3771 def get_number_of_particles(self):
3772 """get_number_of_particles(Simulator self) -> unsigned int"""
3773 return _IMP_atom.Simulator_get_number_of_particles(self)
3776 def get_has_particles(self):
3777 """get_has_particles(Simulator self) -> bool"""
3778 return _IMP_atom.Simulator_get_has_particles(self)
3781 def get_particle(self, i):
3782 """get_particle(Simulator self, unsigned int i) -> Particle"""
3783 return _IMP_atom.Simulator_get_particle(self, i)
3787 """get_particles(Simulator self) -> IMP::Particles"""
3788 return _IMP_atom.Simulator_get_particles(self)
3791 def reserve_particles(self, sz):
3792 """reserve_particles(Simulator self, unsigned int sz)"""
3793 return _IMP_atom.Simulator_reserve_particles(self, sz)
3796 def do_optimize(self, max_steps):
3797 """do_optimize(Simulator self, unsigned int max_steps) -> IMP::Float"""
3798 return _IMP_atom.Simulator_do_optimize(self, max_steps)
3801 def setup(self, arg0):
3802 """setup(Simulator self, IMP::ParticleIndexes const & arg0)"""
3803 return _IMP_atom.Simulator_setup(self, arg0)
3806 def do_step(self, sc, dt):
3807 """do_step(Simulator self, IMP::ParticleIndexes const & sc, double dt) -> double"""
3808 return _IMP_atom.Simulator_do_step(self, sc, dt)
3811 def get_is_simulation_particle(self, p):
3812 """get_is_simulation_particle(Simulator self, ParticleIndex p) -> bool"""
3813 return _IMP_atom.Simulator_get_is_simulation_particle(self, p)
3816 def do_simulate(self, time):
3817 """do_simulate(Simulator self, double time) -> double"""
3818 return _IMP_atom.Simulator_do_simulate(self, time)
3821 def do_simulate_wave(self, time_in_fs, max_time_step_factor=10.0, base=1.5):
3823 do_simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0, double base=1.5) -> double
3824 do_simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0) -> double
3825 do_simulate_wave(Simulator self, double time_in_fs) -> double
3827 return _IMP_atom.Simulator_do_simulate_wave(self, time_in_fs, max_time_step_factor, base)
3831 """__str__(Simulator self) -> std::string"""
3832 return _IMP_atom.Simulator___str__(self)
3836 """__repr__(Simulator self) -> std::string"""
3837 return _IMP_atom.Simulator___repr__(self)
3842 return _object_cast_to_Simulator(o)
3845 def get_type_name(self):
3846 return self.__class__.__name__
3847 def do_show(self, out):
3849 def get_version_info(self):
3850 if"IMP::atom" ==
"IMP":
3851 return VersionInfo(self.__module__,
3858 return _object_cast_to_Simulator(o)
3860 __swig_destroy__ = _IMP_atom.delete_Simulator
3861 __del__ =
lambda self:
None
3862 def __disown__(self):
3864 _IMP_atom.disown_Simulator(self)
3865 return weakref_proxy(self)
3867 def do_destroy(self):
3868 """do_destroy(Simulator self)"""
3869 return _IMP_atom.Simulator_do_destroy(self)
3872 def handle_set_has_required_score_states(self, arg0):
3873 """handle_set_has_required_score_states(Simulator self, bool arg0)"""
3874 return _IMP_atom.Simulator_handle_set_has_required_score_states(self, arg0)
3877 def do_get_inputs(self):
3878 """do_get_inputs(Simulator self) -> IMP::ModelObjectsTemp"""
3879 return _IMP_atom.Simulator_do_get_inputs(self)
3882 def do_get_outputs(self):
3883 """do_get_outputs(Simulator self) -> IMP::ModelObjectsTemp"""
3884 return _IMP_atom.Simulator_do_get_outputs(self)
3887 def do_get_interactions(self):
3888 """do_get_interactions(Simulator self) -> IMP::ModelObjectsTemps"""
3889 return _IMP_atom.Simulator_do_get_interactions(self)
3891 Simulator_swigregister = _IMP_atom.Simulator_swigregister
3892 Simulator_swigregister(Simulator)
3895 _IMP_atom.IMP_ATOM_DEFAULT_BD_RANDOM_POOL_SIZE_swigconstant(_IMP_atom)
3896 IMP_ATOM_DEFAULT_BD_RANDOM_POOL_SIZE = _IMP_atom.IMP_ATOM_DEFAULT_BD_RANDOM_POOL_SIZE
3897 class BrownianDynamics(Simulator):
3898 """Proxy of C++ IMP::atom::BrownianDynamics class"""
3899 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3901 def __init__(self, *args):
3903 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name, double wave_factor=1.0, unsigned int random_pool_size=10000) -> BrownianDynamics
3904 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name, double wave_factor=1.0) -> BrownianDynamics
3905 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name) -> BrownianDynamics
3906 __init__(IMP::atom::BrownianDynamics self, Model m) -> BrownianDynamics
3908 this = _IMP_atom.new_BrownianDynamics(*args)
3910 self.this.append(this)
3914 def set_maximum_move(self, ms_in_A):
3915 """set_maximum_move(BrownianDynamics self, double ms_in_A)"""
3916 return _IMP_atom.BrownianDynamics_set_maximum_move(self, ms_in_A)
3919 def set_use_stochastic_runge_kutta(self, tf):
3920 """set_use_stochastic_runge_kutta(BrownianDynamics self, bool tf)"""
3921 return _IMP_atom.BrownianDynamics_set_use_stochastic_runge_kutta(self, tf)
3924 def get_version_info(self):
3925 """get_version_info(BrownianDynamics self) -> VersionInfo"""
3926 return _IMP_atom.BrownianDynamics_get_version_info(self)
3930 """__str__(BrownianDynamics self) -> std::string"""
3931 return _IMP_atom.BrownianDynamics___str__(self)
3935 """__repr__(BrownianDynamics self) -> std::string"""
3936 return _IMP_atom.BrownianDynamics___repr__(self)
3941 return _object_cast_to_BrownianDynamics(o)
3943 BrownianDynamics_swigregister = _IMP_atom.BrownianDynamics_swigregister
3944 BrownianDynamics_swigregister(BrownianDynamics)
3948 """get_maximum_time_step_estimate(BrownianDynamics bd) -> double"""
3949 return _IMP_atom.get_maximum_time_step_estimate(bd)
3951 def get_harmonic_sigma(D, f):
3952 """get_harmonic_sigma(double D, double f) -> double"""
3953 return _IMP_atom.get_harmonic_sigma(D, f)
3954 class BrownianDynamicsTAMD(BrownianDynamics):
3955 """Proxy of C++ IMP::atom::BrownianDynamicsTAMD class"""
3956 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3958 def __init__(self, *args):
3960 __init__(IMP::atom::BrownianDynamicsTAMD self, Model m, std::string name, double wave_factor=1.0) -> BrownianDynamicsTAMD
3961 __init__(IMP::atom::BrownianDynamicsTAMD self, Model m, std::string name) -> BrownianDynamicsTAMD
3962 __init__(IMP::atom::BrownianDynamicsTAMD self, Model m) -> BrownianDynamicsTAMD
3964 this = _IMP_atom.new_BrownianDynamicsTAMD(*args)
3966 self.this.append(this)
3971 """__str__(BrownianDynamicsTAMD self) -> std::string"""
3972 return _IMP_atom.BrownianDynamicsTAMD___str__(self)
3976 """__repr__(BrownianDynamicsTAMD self) -> std::string"""
3977 return _IMP_atom.BrownianDynamicsTAMD___repr__(self)
3982 return _object_cast_to_BrownianDynamicsTAMD(o)
3984 __swig_destroy__ = _IMP_atom.delete_BrownianDynamicsTAMD
3985 __del__ =
lambda self:
None
3986 BrownianDynamicsTAMD_swigregister = _IMP_atom.BrownianDynamicsTAMD_swigregister
3987 BrownianDynamicsTAMD_swigregister(BrownianDynamicsTAMD)
3990 """Proxy of C++ IMP::atom::Diffusion class"""
3991 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3993 def __init__(self, *args):
3995 __init__(IMP::atom::Diffusion self) -> Diffusion
3996 __init__(IMP::atom::Diffusion self, Model m, ParticleIndex id) -> Diffusion
3997 __init__(IMP::atom::Diffusion self, _ParticleAdaptor d) -> Diffusion
3999 this = _IMP_atom.new_Diffusion(*args)
4001 self.this.append(this)
4005 def show(self, *args):
4007 show(Diffusion self, _ostream out)
4008 show(Diffusion self)
4010 return _IMP_atom.Diffusion_show(self, *args)
4013 def setup_particle(*args):
4015 setup_particle(Model m, ParticleIndex pi, IMP::Float D) -> Diffusion
4016 setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
4017 setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
4018 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
4019 setup_particle(Model m, ParticleIndex pi) -> Diffusion
4020 setup_particle(_ParticleAdaptor decorator) -> Diffusion
4022 return _IMP_atom.Diffusion_setup_particle(*args)
4024 setup_particle = staticmethod(setup_particle)
4026 def get_is_setup(*args):
4028 get_is_setup(_ParticleAdaptor p) -> bool
4029 get_is_setup(Model m, ParticleIndex p) -> bool
4031 return _IMP_atom.Diffusion_get_is_setup(*args)
4033 get_is_setup = staticmethod(get_is_setup)
4035 def set_diffusion_coefficient(self, d):
4036 """set_diffusion_coefficient(Diffusion self, double d)"""
4037 return _IMP_atom.Diffusion_set_diffusion_coefficient(self, d)
4041 """get_diffusion_coefficient(Diffusion self) -> double"""
4042 return _IMP_atom.Diffusion_get_diffusion_coefficient(self)
4045 def get_diffusion_coefficient_key():
4046 """get_diffusion_coefficient_key() -> FloatKey"""
4047 return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
4049 get_diffusion_coefficient_key = staticmethod(get_diffusion_coefficient_key)
4051 def add_attribute(self, *args):
4053 add_attribute(Diffusion self, FloatKey k, IMP::Float v, bool opt)
4054 add_attribute(Diffusion self, FloatKey a0, IMP::Float a1)
4055 add_attribute(Diffusion self, IntKey a0, IMP::Int a1)
4056 add_attribute(Diffusion self, FloatsKey a0, IMP::Floats a1)
4057 add_attribute(Diffusion self, IntsKey a0, IMP::Ints a1)
4058 add_attribute(Diffusion self, StringKey a0, IMP::String a1)
4059 add_attribute(Diffusion self, ParticleIndexKey a0, Particle a1)
4060 add_attribute(Diffusion self, ObjectKey a0, Object a1)
4062 return _IMP_atom.Diffusion_add_attribute(self, *args)
4065 def get_value(self, *args):
4067 get_value(Diffusion self, FloatKey a0) -> IMP::Float
4068 get_value(Diffusion self, IntKey a0) -> IMP::Int
4069 get_value(Diffusion self, FloatsKey a0) -> IMP::Floats
4070 get_value(Diffusion self, IntsKey a0) -> IMP::Ints
4071 get_value(Diffusion self, StringKey a0) -> IMP::String
4072 get_value(Diffusion self, ParticleIndexKey a0) -> Particle
4073 get_value(Diffusion self, ObjectKey a0) -> Object
4075 return _IMP_atom.Diffusion_get_value(self, *args)
4078 def set_value(self, *args):
4080 set_value(Diffusion self, FloatKey a0, IMP::Float a1)
4081 set_value(Diffusion self, IntKey a0, IMP::Int a1)
4082 set_value(Diffusion self, FloatsKey a0, IMP::Floats a1)
4083 set_value(Diffusion self, IntsKey a0, IMP::Ints a1)
4084 set_value(Diffusion self, StringKey a0, IMP::String a1)
4085 set_value(Diffusion self, ParticleIndexKey a0, Particle a1)
4086 set_value(Diffusion self, ObjectKey a0, Object a1)
4088 return _IMP_atom.Diffusion_set_value(self, *args)
4091 def remove_attribute(self, *args):
4093 remove_attribute(Diffusion self, FloatKey a0)
4094 remove_attribute(Diffusion self, IntKey a0)
4095 remove_attribute(Diffusion self, FloatsKey a0)
4096 remove_attribute(Diffusion self, IntsKey a0)
4097 remove_attribute(Diffusion self, StringKey a0)
4098 remove_attribute(Diffusion self, ParticleIndexKey a0)
4099 remove_attribute(Diffusion self, ObjectKey a0)
4101 return _IMP_atom.Diffusion_remove_attribute(self, *args)
4104 def has_attribute(self, *args):
4106 has_attribute(Diffusion self, FloatKey a0) -> bool
4107 has_attribute(Diffusion self, IntKey a0) -> bool
4108 has_attribute(Diffusion self, FloatsKey a0) -> bool
4109 has_attribute(Diffusion self, IntsKey a0) -> bool
4110 has_attribute(Diffusion self, StringKey a0) -> bool
4111 has_attribute(Diffusion self, ParticleIndexKey a0) -> bool
4112 has_attribute(Diffusion self, ObjectKey a0) -> bool
4114 return _IMP_atom.Diffusion_has_attribute(self, *args)
4117 def get_derivative(self, a0):
4118 """get_derivative(Diffusion self, FloatKey a0) -> double"""
4119 return _IMP_atom.Diffusion_get_derivative(self, a0)
4123 """get_name(Diffusion self) -> std::string"""
4124 return _IMP_atom.Diffusion_get_name(self)
4127 def clear_caches(self):
4128 """clear_caches(Diffusion self)"""
4129 return _IMP_atom.Diffusion_clear_caches(self)
4132 def set_name(self, a0):
4133 """set_name(Diffusion self, std::string a0)"""
4134 return _IMP_atom.Diffusion_set_name(self, a0)
4138 """set_check_level(Diffusion self, IMP::CheckLevel a0)"""
4139 return _IMP_atom.Diffusion_set_check_level(self, a0)
4142 def add_to_derivative(self, a0, a1, a2):
4143 """add_to_derivative(Diffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4144 return _IMP_atom.Diffusion_add_to_derivative(self, a0, a1, a2)
4147 def set_is_optimized(self, a0, a1):
4148 """set_is_optimized(Diffusion self, FloatKey a0, bool a1)"""
4149 return _IMP_atom.Diffusion_set_is_optimized(self, a0, a1)
4152 def get_is_optimized(self, a0):
4153 """get_is_optimized(Diffusion self, FloatKey a0) -> bool"""
4154 return _IMP_atom.Diffusion_get_is_optimized(self, a0)
4158 """get_check_level(Diffusion self) -> IMP::CheckLevel"""
4159 return _IMP_atom.Diffusion_get_check_level(self)
4162 def __eq__(self, *args):
4164 __eq__(Diffusion self, Diffusion o) -> bool
4165 __eq__(Diffusion self, Particle d) -> bool
4167 return _IMP_atom.Diffusion___eq__(self, *args)
4170 def __ne__(self, *args):
4172 __ne__(Diffusion self, Diffusion o) -> bool
4173 __ne__(Diffusion self, Particle d) -> bool
4175 return _IMP_atom.Diffusion___ne__(self, *args)
4178 def __le__(self, *args):
4180 __le__(Diffusion self, Diffusion o) -> bool
4181 __le__(Diffusion self, Particle d) -> bool
4183 return _IMP_atom.Diffusion___le__(self, *args)
4186 def __lt__(self, *args):
4188 __lt__(Diffusion self, Diffusion o) -> bool
4189 __lt__(Diffusion self, Particle d) -> bool
4191 return _IMP_atom.Diffusion___lt__(self, *args)
4194 def __ge__(self, *args):
4196 __ge__(Diffusion self, Diffusion o) -> bool
4197 __ge__(Diffusion self, Particle d) -> bool
4199 return _IMP_atom.Diffusion___ge__(self, *args)
4202 def __gt__(self, *args):
4204 __gt__(Diffusion self, Diffusion o) -> bool
4205 __gt__(Diffusion self, Particle d) -> bool
4207 return _IMP_atom.Diffusion___gt__(self, *args)
4211 """__hash__(Diffusion self) -> std::size_t"""
4212 return _IMP_atom.Diffusion___hash__(self)
4216 """__str__(Diffusion self) -> std::string"""
4217 return _IMP_atom.Diffusion___str__(self)
4221 """__repr__(Diffusion self) -> std::string"""
4222 return _IMP_atom.Diffusion___repr__(self)
4224 __swig_destroy__ = _IMP_atom.delete_Diffusion
4225 __del__ =
lambda self:
None
4226 Diffusion_swigregister = _IMP_atom.Diffusion_swigregister
4227 Diffusion_swigregister(Diffusion)
4229 def Diffusion_setup_particle(*args):
4231 setup_particle(Model m, ParticleIndex pi, IMP::Float D) -> Diffusion
4232 setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
4233 setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
4234 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
4235 setup_particle(Model m, ParticleIndex pi) -> Diffusion
4236 Diffusion_setup_particle(_ParticleAdaptor decorator) -> Diffusion
4238 return _IMP_atom.Diffusion_setup_particle(*args)
4240 def Diffusion_get_is_setup(*args):
4242 get_is_setup(_ParticleAdaptor p) -> bool
4243 Diffusion_get_is_setup(Model m, ParticleIndex p) -> bool
4245 return _IMP_atom.Diffusion_get_is_setup(*args)
4247 def Diffusion_get_diffusion_coefficient_key():
4248 """Diffusion_get_diffusion_coefficient_key() -> FloatKey"""
4249 return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
4252 def get_diffusion_coefficient_from_cm2_per_second(din):
4253 """get_diffusion_coefficient_from_cm2_per_second(double din) -> double"""
4254 return _IMP_atom.get_diffusion_coefficient_from_cm2_per_second(din)
4255 class RigidBodyDiffusion(Diffusion):
4256 """Proxy of C++ IMP::atom::RigidBodyDiffusion class"""
4257 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4259 def __init__(self, *args):
4261 __init__(IMP::atom::RigidBodyDiffusion self) -> RigidBodyDiffusion
4262 __init__(IMP::atom::RigidBodyDiffusion self, Model m, ParticleIndex id) -> RigidBodyDiffusion
4263 __init__(IMP::atom::RigidBodyDiffusion self, _ParticleAdaptor d) -> RigidBodyDiffusion
4265 this = _IMP_atom.new_RigidBodyDiffusion(*args)
4267 self.this.append(this)
4271 def show(self, *args):
4273 show(RigidBodyDiffusion self, _ostream out)
4274 show(RigidBodyDiffusion self)
4276 return _IMP_atom.RigidBodyDiffusion_show(self, *args)
4279 def setup_particle(*args):
4281 setup_particle(Model m, ParticleIndex pi) -> RigidBodyDiffusion
4282 setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
4284 return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
4286 setup_particle = staticmethod(setup_particle)
4289 """get_rotational_diffusion_coefficient(RigidBodyDiffusion self) -> double"""
4290 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient(self)
4293 def set_rotational_diffusion_coefficient(self, d):
4294 """set_rotational_diffusion_coefficient(RigidBodyDiffusion self, double d)"""
4295 return _IMP_atom.RigidBodyDiffusion_set_rotational_diffusion_coefficient(self, d)
4298 def get_is_setup(*args):
4300 get_is_setup(_ParticleAdaptor p) -> bool
4301 get_is_setup(Model m, ParticleIndex p) -> bool
4303 return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
4305 get_is_setup = staticmethod(get_is_setup)
4307 def get_rotational_diffusion_coefficient_key():
4308 """get_rotational_diffusion_coefficient_key() -> FloatKey"""
4309 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
4311 get_rotational_diffusion_coefficient_key = staticmethod(get_rotational_diffusion_coefficient_key)
4313 def add_attribute(self, *args):
4315 add_attribute(RigidBodyDiffusion self, FloatKey k, IMP::Float v, bool opt)
4316 add_attribute(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
4317 add_attribute(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
4318 add_attribute(RigidBodyDiffusion self, FloatsKey a0, IMP::Floats a1)
4319 add_attribute(RigidBodyDiffusion self, IntsKey a0, IMP::Ints a1)
4320 add_attribute(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
4321 add_attribute(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
4322 add_attribute(RigidBodyDiffusion self, ObjectKey a0, Object a1)
4324 return _IMP_atom.RigidBodyDiffusion_add_attribute(self, *args)
4327 def get_value(self, *args):
4329 get_value(RigidBodyDiffusion self, FloatKey a0) -> IMP::Float
4330 get_value(RigidBodyDiffusion self, IntKey a0) -> IMP::Int
4331 get_value(RigidBodyDiffusion self, FloatsKey a0) -> IMP::Floats
4332 get_value(RigidBodyDiffusion self, IntsKey a0) -> IMP::Ints
4333 get_value(RigidBodyDiffusion self, StringKey a0) -> IMP::String
4334 get_value(RigidBodyDiffusion self, ParticleIndexKey a0) -> Particle
4335 get_value(RigidBodyDiffusion self, ObjectKey a0) -> Object
4337 return _IMP_atom.RigidBodyDiffusion_get_value(self, *args)
4340 def set_value(self, *args):
4342 set_value(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
4343 set_value(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
4344 set_value(RigidBodyDiffusion self, FloatsKey a0, IMP::Floats a1)
4345 set_value(RigidBodyDiffusion self, IntsKey a0, IMP::Ints a1)
4346 set_value(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
4347 set_value(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
4348 set_value(RigidBodyDiffusion self, ObjectKey a0, Object a1)
4350 return _IMP_atom.RigidBodyDiffusion_set_value(self, *args)
4353 def remove_attribute(self, *args):
4355 remove_attribute(RigidBodyDiffusion self, FloatKey a0)
4356 remove_attribute(RigidBodyDiffusion self, IntKey a0)
4357 remove_attribute(RigidBodyDiffusion self, FloatsKey a0)
4358 remove_attribute(RigidBodyDiffusion self, IntsKey a0)
4359 remove_attribute(RigidBodyDiffusion self, StringKey a0)
4360 remove_attribute(RigidBodyDiffusion self, ParticleIndexKey a0)
4361 remove_attribute(RigidBodyDiffusion self, ObjectKey a0)
4363 return _IMP_atom.RigidBodyDiffusion_remove_attribute(self, *args)
4366 def has_attribute(self, *args):
4368 has_attribute(RigidBodyDiffusion self, FloatKey a0) -> bool
4369 has_attribute(RigidBodyDiffusion self, IntKey a0) -> bool
4370 has_attribute(RigidBodyDiffusion self, FloatsKey a0) -> bool
4371 has_attribute(RigidBodyDiffusion self, IntsKey a0) -> bool
4372 has_attribute(RigidBodyDiffusion self, StringKey a0) -> bool
4373 has_attribute(RigidBodyDiffusion self, ParticleIndexKey a0) -> bool
4374 has_attribute(RigidBodyDiffusion self, ObjectKey a0) -> bool
4376 return _IMP_atom.RigidBodyDiffusion_has_attribute(self, *args)
4379 def get_derivative(self, a0):
4380 """get_derivative(RigidBodyDiffusion self, FloatKey a0) -> double"""
4381 return _IMP_atom.RigidBodyDiffusion_get_derivative(self, a0)
4385 """get_name(RigidBodyDiffusion self) -> std::string"""
4386 return _IMP_atom.RigidBodyDiffusion_get_name(self)
4389 def clear_caches(self):
4390 """clear_caches(RigidBodyDiffusion self)"""
4391 return _IMP_atom.RigidBodyDiffusion_clear_caches(self)
4394 def set_name(self, a0):
4395 """set_name(RigidBodyDiffusion self, std::string a0)"""
4396 return _IMP_atom.RigidBodyDiffusion_set_name(self, a0)
4400 """set_check_level(RigidBodyDiffusion self, IMP::CheckLevel a0)"""
4401 return _IMP_atom.RigidBodyDiffusion_set_check_level(self, a0)
4404 def add_to_derivative(self, a0, a1, a2):
4405 """add_to_derivative(RigidBodyDiffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4406 return _IMP_atom.RigidBodyDiffusion_add_to_derivative(self, a0, a1, a2)
4409 def set_is_optimized(self, a0, a1):
4410 """set_is_optimized(RigidBodyDiffusion self, FloatKey a0, bool a1)"""
4411 return _IMP_atom.RigidBodyDiffusion_set_is_optimized(self, a0, a1)
4414 def get_is_optimized(self, a0):
4415 """get_is_optimized(RigidBodyDiffusion self, FloatKey a0) -> bool"""
4416 return _IMP_atom.RigidBodyDiffusion_get_is_optimized(self, a0)
4420 """get_check_level(RigidBodyDiffusion self) -> IMP::CheckLevel"""
4421 return _IMP_atom.RigidBodyDiffusion_get_check_level(self)
4424 def __eq__(self, *args):
4426 __eq__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4427 __eq__(RigidBodyDiffusion self, Particle d) -> bool
4429 return _IMP_atom.RigidBodyDiffusion___eq__(self, *args)
4432 def __ne__(self, *args):
4434 __ne__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4435 __ne__(RigidBodyDiffusion self, Particle d) -> bool
4437 return _IMP_atom.RigidBodyDiffusion___ne__(self, *args)
4440 def __le__(self, *args):
4442 __le__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4443 __le__(RigidBodyDiffusion self, Particle d) -> bool
4445 return _IMP_atom.RigidBodyDiffusion___le__(self, *args)
4448 def __lt__(self, *args):
4450 __lt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4451 __lt__(RigidBodyDiffusion self, Particle d) -> bool
4453 return _IMP_atom.RigidBodyDiffusion___lt__(self, *args)
4456 def __ge__(self, *args):
4458 __ge__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4459 __ge__(RigidBodyDiffusion self, Particle d) -> bool
4461 return _IMP_atom.RigidBodyDiffusion___ge__(self, *args)
4464 def __gt__(self, *args):
4466 __gt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4467 __gt__(RigidBodyDiffusion self, Particle d) -> bool
4469 return _IMP_atom.RigidBodyDiffusion___gt__(self, *args)
4473 """__hash__(RigidBodyDiffusion self) -> std::size_t"""
4474 return _IMP_atom.RigidBodyDiffusion___hash__(self)
4478 """__str__(RigidBodyDiffusion self) -> std::string"""
4479 return _IMP_atom.RigidBodyDiffusion___str__(self)
4483 """__repr__(RigidBodyDiffusion self) -> std::string"""
4484 return _IMP_atom.RigidBodyDiffusion___repr__(self)
4486 __swig_destroy__ = _IMP_atom.delete_RigidBodyDiffusion
4487 __del__ =
lambda self:
None
4488 RigidBodyDiffusion_swigregister = _IMP_atom.RigidBodyDiffusion_swigregister
4489 RigidBodyDiffusion_swigregister(RigidBodyDiffusion)
4491 def RigidBodyDiffusion_setup_particle(*args):
4493 setup_particle(Model m, ParticleIndex pi) -> RigidBodyDiffusion
4494 RigidBodyDiffusion_setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
4496 return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
4498 def RigidBodyDiffusion_get_is_setup(*args):
4500 get_is_setup(_ParticleAdaptor p) -> bool
4501 RigidBodyDiffusion_get_is_setup(Model m, ParticleIndex p) -> bool
4503 return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
4505 def RigidBodyDiffusion_get_rotational_diffusion_coefficient_key():
4506 """RigidBodyDiffusion_get_rotational_diffusion_coefficient_key() -> FloatKey"""
4507 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
4510 """Proxy of C++ IMP::atom::TAMDParticle class"""
4511 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4513 def __init__(self, *args):
4515 __init__(IMP::atom::TAMDParticle self) -> TAMDParticle
4516 __init__(IMP::atom::TAMDParticle self, Model m, ParticleIndex id) -> TAMDParticle
4517 __init__(IMP::atom::TAMDParticle self, _ParticleAdaptor d) -> TAMDParticle
4519 this = _IMP_atom.new_TAMDParticle(*args)
4521 self.this.append(this)
4525 def show(self, *args):
4527 show(TAMDParticle self, _ostream out)
4528 show(TAMDParticle self)
4530 return _IMP_atom.TAMDParticle_show(self, *args)
4533 def setup_particle(*args):
4535 setup_particle(Model m, ParticleIndex pi, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4536 setup_particle(_ParticleAdaptor decorator, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4537 setup_particle(Model m, ParticleIndex pi, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4538 setup_particle(_ParticleAdaptor decorator, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4540 return _IMP_atom.TAMDParticle_setup_particle(*args)
4542 setup_particle = staticmethod(setup_particle)
4544 def get_is_setup(*args):
4546 get_is_setup(_ParticleAdaptor p) -> bool
4547 get_is_setup(Model m, ParticleIndex p) -> bool
4549 return _IMP_atom.TAMDParticle_get_is_setup(*args)
4551 get_is_setup = staticmethod(get_is_setup)
4553 def get_reference_particle_index(self):
4554 """get_reference_particle_index(TAMDParticle self) -> ParticleIndex"""
4555 return _IMP_atom.TAMDParticle_get_reference_particle_index(self)
4558 def set_temperature_scale_factor(self, tsf):
4559 """set_temperature_scale_factor(TAMDParticle self, float tsf)"""
4560 return _IMP_atom.TAMDParticle_set_temperature_scale_factor(self, tsf)
4563 def get_temperature_scale_factor(self):
4564 """get_temperature_scale_factor(TAMDParticle self) -> double"""
4565 return _IMP_atom.TAMDParticle_get_temperature_scale_factor(self)
4568 def set_friction_scale_factor(self, tsf):
4569 """set_friction_scale_factor(TAMDParticle self, float tsf)"""
4570 return _IMP_atom.TAMDParticle_set_friction_scale_factor(self, tsf)
4573 def get_friction_scale_factor(self):
4574 """get_friction_scale_factor(TAMDParticle self) -> double"""
4575 return _IMP_atom.TAMDParticle_get_friction_scale_factor(self)
4578 def update_coordinates_from_ref(self):
4579 """update_coordinates_from_ref(TAMDParticle self)"""
4580 return _IMP_atom.TAMDParticle_update_coordinates_from_ref(self)
4583 def get_temperature_scale_factor_key():
4584 """get_temperature_scale_factor_key() -> FloatKey"""
4585 return _IMP_atom.TAMDParticle_get_temperature_scale_factor_key()
4587 get_temperature_scale_factor_key = staticmethod(get_temperature_scale_factor_key)
4589 def get_friction_scale_factor_key():
4590 """get_friction_scale_factor_key() -> FloatKey"""
4591 return _IMP_atom.TAMDParticle_get_friction_scale_factor_key()
4593 get_friction_scale_factor_key = staticmethod(get_friction_scale_factor_key)
4595 def get_reference_particle_index_key():
4596 """get_reference_particle_index_key() -> ParticleIndexKey"""
4597 return _IMP_atom.TAMDParticle_get_reference_particle_index_key()
4599 get_reference_particle_index_key = staticmethod(get_reference_particle_index_key)
4601 def add_attribute(self, *args):
4603 add_attribute(TAMDParticle self, FloatKey k, IMP::Float v, bool opt)
4604 add_attribute(TAMDParticle self, FloatKey a0, IMP::Float a1)
4605 add_attribute(TAMDParticle self, IntKey a0, IMP::Int a1)
4606 add_attribute(TAMDParticle self, FloatsKey a0, IMP::Floats a1)
4607 add_attribute(TAMDParticle self, IntsKey a0, IMP::Ints a1)
4608 add_attribute(TAMDParticle self, StringKey a0, IMP::String a1)
4609 add_attribute(TAMDParticle self, ParticleIndexKey a0, Particle a1)
4610 add_attribute(TAMDParticle self, ObjectKey a0, Object a1)
4612 return _IMP_atom.TAMDParticle_add_attribute(self, *args)
4615 def get_value(self, *args):
4617 get_value(TAMDParticle self, FloatKey a0) -> IMP::Float
4618 get_value(TAMDParticle self, IntKey a0) -> IMP::Int
4619 get_value(TAMDParticle self, FloatsKey a0) -> IMP::Floats
4620 get_value(TAMDParticle self, IntsKey a0) -> IMP::Ints
4621 get_value(TAMDParticle self, StringKey a0) -> IMP::String
4622 get_value(TAMDParticle self, ParticleIndexKey a0) -> Particle
4623 get_value(TAMDParticle self, ObjectKey a0) -> Object
4625 return _IMP_atom.TAMDParticle_get_value(self, *args)
4628 def set_value(self, *args):
4630 set_value(TAMDParticle self, FloatKey a0, IMP::Float a1)
4631 set_value(TAMDParticle self, IntKey a0, IMP::Int a1)
4632 set_value(TAMDParticle self, FloatsKey a0, IMP::Floats a1)
4633 set_value(TAMDParticle self, IntsKey a0, IMP::Ints a1)
4634 set_value(TAMDParticle self, StringKey a0, IMP::String a1)
4635 set_value(TAMDParticle self, ParticleIndexKey a0, Particle a1)
4636 set_value(TAMDParticle self, ObjectKey a0, Object a1)
4638 return _IMP_atom.TAMDParticle_set_value(self, *args)
4641 def remove_attribute(self, *args):
4643 remove_attribute(TAMDParticle self, FloatKey a0)
4644 remove_attribute(TAMDParticle self, IntKey a0)
4645 remove_attribute(TAMDParticle self, FloatsKey a0)
4646 remove_attribute(TAMDParticle self, IntsKey a0)
4647 remove_attribute(TAMDParticle self, StringKey a0)
4648 remove_attribute(TAMDParticle self, ParticleIndexKey a0)
4649 remove_attribute(TAMDParticle self, ObjectKey a0)
4651 return _IMP_atom.TAMDParticle_remove_attribute(self, *args)
4654 def has_attribute(self, *args):
4656 has_attribute(TAMDParticle self, FloatKey a0) -> bool
4657 has_attribute(TAMDParticle self, IntKey a0) -> bool
4658 has_attribute(TAMDParticle self, FloatsKey a0) -> bool
4659 has_attribute(TAMDParticle self, IntsKey a0) -> bool
4660 has_attribute(TAMDParticle self, StringKey a0) -> bool
4661 has_attribute(TAMDParticle self, ParticleIndexKey a0) -> bool
4662 has_attribute(TAMDParticle self, ObjectKey a0) -> bool
4664 return _IMP_atom.TAMDParticle_has_attribute(self, *args)
4667 def get_derivative(self, a0):
4668 """get_derivative(TAMDParticle self, FloatKey a0) -> double"""
4669 return _IMP_atom.TAMDParticle_get_derivative(self, a0)
4673 """get_name(TAMDParticle self) -> std::string"""
4674 return _IMP_atom.TAMDParticle_get_name(self)
4677 def clear_caches(self):
4678 """clear_caches(TAMDParticle self)"""
4679 return _IMP_atom.TAMDParticle_clear_caches(self)
4682 def set_name(self, a0):
4683 """set_name(TAMDParticle self, std::string a0)"""
4684 return _IMP_atom.TAMDParticle_set_name(self, a0)
4688 """set_check_level(TAMDParticle self, IMP::CheckLevel a0)"""
4689 return _IMP_atom.TAMDParticle_set_check_level(self, a0)
4692 def add_to_derivative(self, a0, a1, a2):
4693 """add_to_derivative(TAMDParticle self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4694 return _IMP_atom.TAMDParticle_add_to_derivative(self, a0, a1, a2)
4697 def set_is_optimized(self, a0, a1):
4698 """set_is_optimized(TAMDParticle self, FloatKey a0, bool a1)"""
4699 return _IMP_atom.TAMDParticle_set_is_optimized(self, a0, a1)
4702 def get_is_optimized(self, a0):
4703 """get_is_optimized(TAMDParticle self, FloatKey a0) -> bool"""
4704 return _IMP_atom.TAMDParticle_get_is_optimized(self, a0)
4708 """get_check_level(TAMDParticle self) -> IMP::CheckLevel"""
4709 return _IMP_atom.TAMDParticle_get_check_level(self)
4712 def __eq__(self, *args):
4714 __eq__(TAMDParticle self, TAMDParticle o) -> bool
4715 __eq__(TAMDParticle self, Particle d) -> bool
4717 return _IMP_atom.TAMDParticle___eq__(self, *args)
4720 def __ne__(self, *args):
4722 __ne__(TAMDParticle self, TAMDParticle o) -> bool
4723 __ne__(TAMDParticle self, Particle d) -> bool
4725 return _IMP_atom.TAMDParticle___ne__(self, *args)
4728 def __le__(self, *args):
4730 __le__(TAMDParticle self, TAMDParticle o) -> bool
4731 __le__(TAMDParticle self, Particle d) -> bool
4733 return _IMP_atom.TAMDParticle___le__(self, *args)
4736 def __lt__(self, *args):
4738 __lt__(TAMDParticle self, TAMDParticle o) -> bool
4739 __lt__(TAMDParticle self, Particle d) -> bool
4741 return _IMP_atom.TAMDParticle___lt__(self, *args)
4744 def __ge__(self, *args):
4746 __ge__(TAMDParticle self, TAMDParticle o) -> bool
4747 __ge__(TAMDParticle self, Particle d) -> bool
4749 return _IMP_atom.TAMDParticle___ge__(self, *args)
4752 def __gt__(self, *args):
4754 __gt__(TAMDParticle self, TAMDParticle o) -> bool
4755 __gt__(TAMDParticle self, Particle d) -> bool
4757 return _IMP_atom.TAMDParticle___gt__(self, *args)
4761 """__hash__(TAMDParticle self) -> std::size_t"""
4762 return _IMP_atom.TAMDParticle___hash__(self)
4766 """__str__(TAMDParticle self) -> std::string"""
4767 return _IMP_atom.TAMDParticle___str__(self)
4771 """__repr__(TAMDParticle self) -> std::string"""
4772 return _IMP_atom.TAMDParticle___repr__(self)
4774 __swig_destroy__ = _IMP_atom.delete_TAMDParticle
4775 __del__ =
lambda self:
None
4776 TAMDParticle_swigregister = _IMP_atom.TAMDParticle_swigregister
4777 TAMDParticle_swigregister(TAMDParticle)
4779 def TAMDParticle_setup_particle(*args):
4781 setup_particle(Model m, ParticleIndex pi, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4782 setup_particle(_ParticleAdaptor decorator, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4783 setup_particle(Model m, ParticleIndex pi, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4784 TAMDParticle_setup_particle(_ParticleAdaptor decorator, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4786 return _IMP_atom.TAMDParticle_setup_particle(*args)
4788 def TAMDParticle_get_is_setup(*args):
4790 get_is_setup(_ParticleAdaptor p) -> bool
4791 TAMDParticle_get_is_setup(Model m, ParticleIndex p) -> bool
4793 return _IMP_atom.TAMDParticle_get_is_setup(*args)
4795 def TAMDParticle_get_temperature_scale_factor_key():
4796 """TAMDParticle_get_temperature_scale_factor_key() -> FloatKey"""
4797 return _IMP_atom.TAMDParticle_get_temperature_scale_factor_key()
4799 def TAMDParticle_get_friction_scale_factor_key():
4800 """TAMDParticle_get_friction_scale_factor_key() -> FloatKey"""
4801 return _IMP_atom.TAMDParticle_get_friction_scale_factor_key()
4803 def TAMDParticle_get_reference_particle_index_key():
4804 """TAMDParticle_get_reference_particle_index_key() -> ParticleIndexKey"""
4805 return _IMP_atom.TAMDParticle_get_reference_particle_index_key()
4807 class Chain(Hierarchy):
4808 """Proxy of C++ IMP::atom::Chain class"""
4809 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4811 def __init__(self, *args):
4813 __init__(IMP::atom::Chain self) -> Chain
4814 __init__(IMP::atom::Chain self, Model m, ParticleIndex id) -> Chain
4815 __init__(IMP::atom::Chain self, _ParticleAdaptor d) -> Chain
4817 this = _IMP_atom.new_Chain(*args)
4819 self.this.append(this)
4823 def show(self, *args):
4825 show(Chain self, _ostream out)
4828 return _IMP_atom.Chain_show(self, *args)
4831 def setup_particle(*args):
4833 setup_particle(Model m, ParticleIndex pi, std::string id) -> Chain
4834 setup_particle(_ParticleAdaptor decorator, std::string id) -> Chain
4835 setup_particle(Model m, ParticleIndex pi, char id) -> Chain
4836 setup_particle(_ParticleAdaptor decorator, char id) -> Chain
4837 setup_particle(Model m, ParticleIndex pi, Chain other) -> Chain
4838 setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
4840 return _IMP_atom.Chain_setup_particle(*args)
4842 setup_particle = staticmethod(setup_particle)
4844 def get_is_setup(*args):
4846 get_is_setup(_ParticleAdaptor p) -> bool
4847 get_is_setup(Model m, ParticleIndex pi) -> bool
4849 return _IMP_atom.Chain_get_is_setup(*args)
4851 get_is_setup = staticmethod(get_is_setup)
4854 """get_id(Chain self) -> std::string"""
4855 return _IMP_atom.Chain_get_id(self)
4858 def set_id(self, c):
4859 """set_id(Chain self, std::string c)"""
4860 return _IMP_atom.Chain_set_id(self, c)
4863 def get_sequence(self):
4864 """get_sequence(Chain self) -> std::string"""
4865 return _IMP_atom.Chain_get_sequence(self)
4868 def set_sequence(self, sequence):
4869 """set_sequence(Chain self, std::string sequence)"""
4870 return _IMP_atom.Chain_set_sequence(self, sequence)
4873 def get_chain_type(self):
4874 """get_chain_type(Chain self) -> ChainType"""
4875 return _IMP_atom.Chain_get_chain_type(self)
4878 def set_chain_type(self, t):
4879 """set_chain_type(Chain self, ChainType t)"""
4880 return _IMP_atom.Chain_set_chain_type(self, t)
4884 """get_id_key() -> StringKey"""
4885 return _IMP_atom.Chain_get_id_key()
4887 get_id_key = staticmethod(get_id_key)
4889 def get_sequence_key():
4890 """get_sequence_key() -> StringKey"""
4891 return _IMP_atom.Chain_get_sequence_key()
4893 get_sequence_key = staticmethod(get_sequence_key)
4895 def get_chain_type_key():
4896 """get_chain_type_key() -> IntKey"""
4897 return _IMP_atom.Chain_get_chain_type_key()
4899 get_chain_type_key = staticmethod(get_chain_type_key)
4901 def add_attribute(self, *args):
4903 add_attribute(Chain self, FloatKey k, IMP::Float v, bool opt)
4904 add_attribute(Chain self, FloatKey a0, IMP::Float a1)
4905 add_attribute(Chain self, IntKey a0, IMP::Int a1)
4906 add_attribute(Chain self, FloatsKey a0, IMP::Floats a1)
4907 add_attribute(Chain self, IntsKey a0, IMP::Ints a1)
4908 add_attribute(Chain self, StringKey a0, IMP::String a1)
4909 add_attribute(Chain self, ParticleIndexKey a0, Particle a1)
4910 add_attribute(Chain self, ObjectKey a0, Object a1)
4912 return _IMP_atom.Chain_add_attribute(self, *args)
4915 def get_value(self, *args):
4917 get_value(Chain self, FloatKey a0) -> IMP::Float
4918 get_value(Chain self, IntKey a0) -> IMP::Int
4919 get_value(Chain self, FloatsKey a0) -> IMP::Floats
4920 get_value(Chain self, IntsKey a0) -> IMP::Ints
4921 get_value(Chain self, StringKey a0) -> IMP::String
4922 get_value(Chain self, ParticleIndexKey a0) -> Particle
4923 get_value(Chain self, ObjectKey a0) -> Object
4925 return _IMP_atom.Chain_get_value(self, *args)
4928 def set_value(self, *args):
4930 set_value(Chain self, FloatKey a0, IMP::Float a1)
4931 set_value(Chain self, IntKey a0, IMP::Int a1)
4932 set_value(Chain self, FloatsKey a0, IMP::Floats a1)
4933 set_value(Chain self, IntsKey a0, IMP::Ints a1)
4934 set_value(Chain self, StringKey a0, IMP::String a1)
4935 set_value(Chain self, ParticleIndexKey a0, Particle a1)
4936 set_value(Chain self, ObjectKey a0, Object a1)
4938 return _IMP_atom.Chain_set_value(self, *args)
4941 def remove_attribute(self, *args):
4943 remove_attribute(Chain self, FloatKey a0)
4944 remove_attribute(Chain self, IntKey a0)
4945 remove_attribute(Chain self, FloatsKey a0)
4946 remove_attribute(Chain self, IntsKey a0)
4947 remove_attribute(Chain self, StringKey a0)
4948 remove_attribute(Chain self, ParticleIndexKey a0)
4949 remove_attribute(Chain self, ObjectKey a0)
4951 return _IMP_atom.Chain_remove_attribute(self, *args)
4954 def has_attribute(self, *args):
4956 has_attribute(Chain self, FloatKey a0) -> bool
4957 has_attribute(Chain self, IntKey a0) -> bool
4958 has_attribute(Chain self, FloatsKey a0) -> bool
4959 has_attribute(Chain self, IntsKey a0) -> bool
4960 has_attribute(Chain self, StringKey a0) -> bool
4961 has_attribute(Chain self, ParticleIndexKey a0) -> bool
4962 has_attribute(Chain self, ObjectKey a0) -> bool
4964 return _IMP_atom.Chain_has_attribute(self, *args)
4967 def get_derivative(self, a0):
4968 """get_derivative(Chain self, FloatKey a0) -> double"""
4969 return _IMP_atom.Chain_get_derivative(self, a0)
4973 """get_name(Chain self) -> std::string"""
4974 return _IMP_atom.Chain_get_name(self)
4977 def clear_caches(self):
4978 """clear_caches(Chain self)"""
4979 return _IMP_atom.Chain_clear_caches(self)
4982 def set_name(self, a0):
4983 """set_name(Chain self, std::string a0)"""
4984 return _IMP_atom.Chain_set_name(self, a0)
4988 """set_check_level(Chain self, IMP::CheckLevel a0)"""
4989 return _IMP_atom.Chain_set_check_level(self, a0)
4992 def add_to_derivative(self, a0, a1, a2):
4993 """add_to_derivative(Chain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4994 return _IMP_atom.Chain_add_to_derivative(self, a0, a1, a2)
4997 def set_is_optimized(self, a0, a1):
4998 """set_is_optimized(Chain self, FloatKey a0, bool a1)"""
4999 return _IMP_atom.Chain_set_is_optimized(self, a0, a1)
5002 def get_is_optimized(self, a0):
5003 """get_is_optimized(Chain self, FloatKey a0) -> bool"""
5004 return _IMP_atom.Chain_get_is_optimized(self, a0)
5008 """get_check_level(Chain self) -> IMP::CheckLevel"""
5009 return _IMP_atom.Chain_get_check_level(self)
5012 def __eq__(self, *args):
5014 __eq__(Chain self, Chain o) -> bool
5015 __eq__(Chain self, Particle d) -> bool
5017 return _IMP_atom.Chain___eq__(self, *args)
5020 def __ne__(self, *args):
5022 __ne__(Chain self, Chain o) -> bool
5023 __ne__(Chain self, Particle d) -> bool
5025 return _IMP_atom.Chain___ne__(self, *args)
5028 def __le__(self, *args):
5030 __le__(Chain self, Chain o) -> bool
5031 __le__(Chain self, Particle d) -> bool
5033 return _IMP_atom.Chain___le__(self, *args)
5036 def __lt__(self, *args):
5038 __lt__(Chain self, Chain o) -> bool
5039 __lt__(Chain self, Particle d) -> bool
5041 return _IMP_atom.Chain___lt__(self, *args)
5044 def __ge__(self, *args):
5046 __ge__(Chain self, Chain o) -> bool
5047 __ge__(Chain self, Particle d) -> bool
5049 return _IMP_atom.Chain___ge__(self, *args)
5052 def __gt__(self, *args):
5054 __gt__(Chain self, Chain o) -> bool
5055 __gt__(Chain self, Particle d) -> bool
5057 return _IMP_atom.Chain___gt__(self, *args)
5061 """__hash__(Chain self) -> std::size_t"""
5062 return _IMP_atom.Chain___hash__(self)
5066 """__str__(Chain self) -> std::string"""
5067 return _IMP_atom.Chain___str__(self)
5071 """__repr__(Chain self) -> std::string"""
5072 return _IMP_atom.Chain___repr__(self)
5074 __swig_destroy__ = _IMP_atom.delete_Chain
5075 __del__ =
lambda self:
None
5076 Chain_swigregister = _IMP_atom.Chain_swigregister
5077 Chain_swigregister(Chain)
5078 cvar = _IMP_atom.cvar
5079 UnknownChainType = cvar.UnknownChainType
5080 DPolypeptide = cvar.DPolypeptide
5081 LPolypeptide = cvar.LPolypeptide
5082 Polydeoxyribonucleotide = cvar.Polydeoxyribonucleotide
5083 Polyribonucleotide = cvar.Polyribonucleotide
5084 DPolysaccharide = cvar.DPolysaccharide
5085 LPolysaccharide = cvar.LPolysaccharide
5086 Protein = cvar.Protein
5090 def Chain_setup_particle(*args):
5092 setup_particle(Model m, ParticleIndex pi, std::string id) -> Chain
5093 setup_particle(_ParticleAdaptor decorator, std::string id) -> Chain
5094 setup_particle(Model m, ParticleIndex pi, char id) -> Chain
5095 setup_particle(_ParticleAdaptor decorator, char id) -> Chain
5096 setup_particle(Model m, ParticleIndex pi, Chain other) -> Chain
5097 Chain_setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
5099 return _IMP_atom.Chain_setup_particle(*args)
5101 def Chain_get_is_setup(*args):
5103 get_is_setup(_ParticleAdaptor p) -> bool
5104 Chain_get_is_setup(Model m, ParticleIndex pi) -> bool
5106 return _IMP_atom.Chain_get_is_setup(*args)
5108 def Chain_get_id_key():
5109 """Chain_get_id_key() -> StringKey"""
5110 return _IMP_atom.Chain_get_id_key()
5112 def Chain_get_sequence_key():
5113 """Chain_get_sequence_key() -> StringKey"""
5114 return _IMP_atom.Chain_get_sequence_key()
5116 def Chain_get_chain_type_key():
5117 """Chain_get_chain_type_key() -> IntKey"""
5118 return _IMP_atom.Chain_get_chain_type_key()
5122 """get_chain(Hierarchy h) -> Chain"""
5123 return _IMP_atom.get_chain(h)
5126 """get_chain_id(Hierarchy h) -> std::string"""
5127 return _IMP_atom.get_chain_id(h)
5129 """Proxy of C++ IMP::atom::Charged class"""
5130 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5132 def __init__(self, *args):
5134 __init__(IMP::atom::Charged self) -> Charged
5135 __init__(IMP::atom::Charged self, Model m, ParticleIndex id) -> Charged
5136 __init__(IMP::atom::Charged self, _ParticleAdaptor d) -> Charged
5138 this = _IMP_atom.new_Charged(*args)
5140 self.this.append(this)
5144 def show(self, *args):
5146 show(Charged self, _ostream out)
5149 return _IMP_atom.Charged_show(self, *args)
5152 def setup_particle(*args):
5154 setup_particle(Model m, ParticleIndex pi, IMP::Float charge) -> Charged
5155 setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
5156 setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
5157 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
5159 return _IMP_atom.Charged_setup_particle(*args)
5161 setup_particle = staticmethod(setup_particle)
5163 def get_charge(self):
5164 """get_charge(Charged self) -> IMP::Float"""
5165 return _IMP_atom.Charged_get_charge(self)
5168 def set_charge(self, t):
5169 """set_charge(Charged self, IMP::Float t)"""
5170 return _IMP_atom.Charged_set_charge(self, t)
5173 def get_is_setup(*args):
5175 get_is_setup(_ParticleAdaptor p) -> bool
5176 get_is_setup(Model m, ParticleIndex pi) -> bool
5178 return _IMP_atom.Charged_get_is_setup(*args)
5180 get_is_setup = staticmethod(get_is_setup)
5182 def get_charge_key():
5183 """get_charge_key() -> FloatKey"""
5184 return _IMP_atom.Charged_get_charge_key()
5186 get_charge_key = staticmethod(get_charge_key)
5188 def add_attribute(self, *args):
5190 add_attribute(Charged self, FloatKey k, IMP::Float v, bool opt)
5191 add_attribute(Charged self, FloatKey a0, IMP::Float a1)
5192 add_attribute(Charged self, IntKey a0, IMP::Int a1)
5193 add_attribute(Charged self, FloatsKey a0, IMP::Floats a1)
5194 add_attribute(Charged self, IntsKey a0, IMP::Ints a1)
5195 add_attribute(Charged self, StringKey a0, IMP::String a1)
5196 add_attribute(Charged self, ParticleIndexKey a0, Particle a1)
5197 add_attribute(Charged self, ObjectKey a0, Object a1)
5199 return _IMP_atom.Charged_add_attribute(self, *args)
5202 def get_value(self, *args):
5204 get_value(Charged self, FloatKey a0) -> IMP::Float
5205 get_value(Charged self, IntKey a0) -> IMP::Int
5206 get_value(Charged self, FloatsKey a0) -> IMP::Floats
5207 get_value(Charged self, IntsKey a0) -> IMP::Ints
5208 get_value(Charged self, StringKey a0) -> IMP::String
5209 get_value(Charged self, ParticleIndexKey a0) -> Particle
5210 get_value(Charged self, ObjectKey a0) -> Object
5212 return _IMP_atom.Charged_get_value(self, *args)
5215 def set_value(self, *args):
5217 set_value(Charged self, FloatKey a0, IMP::Float a1)
5218 set_value(Charged self, IntKey a0, IMP::Int a1)
5219 set_value(Charged self, FloatsKey a0, IMP::Floats a1)
5220 set_value(Charged self, IntsKey a0, IMP::Ints a1)
5221 set_value(Charged self, StringKey a0, IMP::String a1)
5222 set_value(Charged self, ParticleIndexKey a0, Particle a1)
5223 set_value(Charged self, ObjectKey a0, Object a1)
5225 return _IMP_atom.Charged_set_value(self, *args)
5228 def remove_attribute(self, *args):
5230 remove_attribute(Charged self, FloatKey a0)
5231 remove_attribute(Charged self, IntKey a0)
5232 remove_attribute(Charged self, FloatsKey a0)
5233 remove_attribute(Charged self, IntsKey a0)
5234 remove_attribute(Charged self, StringKey a0)
5235 remove_attribute(Charged self, ParticleIndexKey a0)
5236 remove_attribute(Charged self, ObjectKey a0)
5238 return _IMP_atom.Charged_remove_attribute(self, *args)
5241 def has_attribute(self, *args):
5243 has_attribute(Charged self, FloatKey a0) -> bool
5244 has_attribute(Charged self, IntKey a0) -> bool
5245 has_attribute(Charged self, FloatsKey a0) -> bool
5246 has_attribute(Charged self, IntsKey a0) -> bool
5247 has_attribute(Charged self, StringKey a0) -> bool
5248 has_attribute(Charged self, ParticleIndexKey a0) -> bool
5249 has_attribute(Charged self, ObjectKey a0) -> bool
5251 return _IMP_atom.Charged_has_attribute(self, *args)
5254 def get_derivative(self, a0):
5255 """get_derivative(Charged self, FloatKey a0) -> double"""
5256 return _IMP_atom.Charged_get_derivative(self, a0)
5260 """get_name(Charged self) -> std::string"""
5261 return _IMP_atom.Charged_get_name(self)
5264 def clear_caches(self):
5265 """clear_caches(Charged self)"""
5266 return _IMP_atom.Charged_clear_caches(self)
5269 def set_name(self, a0):
5270 """set_name(Charged self, std::string a0)"""
5271 return _IMP_atom.Charged_set_name(self, a0)
5275 """set_check_level(Charged self, IMP::CheckLevel a0)"""
5276 return _IMP_atom.Charged_set_check_level(self, a0)
5279 def add_to_derivative(self, a0, a1, a2):
5280 """add_to_derivative(Charged self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5281 return _IMP_atom.Charged_add_to_derivative(self, a0, a1, a2)
5284 def set_is_optimized(self, a0, a1):
5285 """set_is_optimized(Charged self, FloatKey a0, bool a1)"""
5286 return _IMP_atom.Charged_set_is_optimized(self, a0, a1)
5289 def get_is_optimized(self, a0):
5290 """get_is_optimized(Charged self, FloatKey a0) -> bool"""
5291 return _IMP_atom.Charged_get_is_optimized(self, a0)
5295 """get_check_level(Charged self) -> IMP::CheckLevel"""
5296 return _IMP_atom.Charged_get_check_level(self)
5299 def __eq__(self, *args):
5301 __eq__(Charged self, Charged o) -> bool
5302 __eq__(Charged self, Particle d) -> bool
5304 return _IMP_atom.Charged___eq__(self, *args)
5307 def __ne__(self, *args):
5309 __ne__(Charged self, Charged o) -> bool
5310 __ne__(Charged self, Particle d) -> bool
5312 return _IMP_atom.Charged___ne__(self, *args)
5315 def __le__(self, *args):
5317 __le__(Charged self, Charged o) -> bool
5318 __le__(Charged self, Particle d) -> bool
5320 return _IMP_atom.Charged___le__(self, *args)
5323 def __lt__(self, *args):
5325 __lt__(Charged self, Charged o) -> bool
5326 __lt__(Charged self, Particle d) -> bool
5328 return _IMP_atom.Charged___lt__(self, *args)
5331 def __ge__(self, *args):
5333 __ge__(Charged self, Charged o) -> bool
5334 __ge__(Charged self, Particle d) -> bool
5336 return _IMP_atom.Charged___ge__(self, *args)
5339 def __gt__(self, *args):
5341 __gt__(Charged self, Charged o) -> bool
5342 __gt__(Charged self, Particle d) -> bool
5344 return _IMP_atom.Charged___gt__(self, *args)
5348 """__hash__(Charged self) -> std::size_t"""
5349 return _IMP_atom.Charged___hash__(self)
5353 """__str__(Charged self) -> std::string"""
5354 return _IMP_atom.Charged___str__(self)
5358 """__repr__(Charged self) -> std::string"""
5359 return _IMP_atom.Charged___repr__(self)
5361 __swig_destroy__ = _IMP_atom.delete_Charged
5362 __del__ =
lambda self:
None
5363 Charged_swigregister = _IMP_atom.Charged_swigregister
5364 Charged_swigregister(Charged)
5366 def Charged_setup_particle(*args):
5368 setup_particle(Model m, ParticleIndex pi, IMP::Float charge) -> Charged
5369 setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
5370 setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
5371 Charged_setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
5373 return _IMP_atom.Charged_setup_particle(*args)
5375 def Charged_get_is_setup(*args):
5377 get_is_setup(_ParticleAdaptor p) -> bool
5378 Charged_get_is_setup(Model m, ParticleIndex pi) -> bool
5380 return _IMP_atom.Charged_get_is_setup(*args)
5382 def Charged_get_charge_key():
5383 """Charged_get_charge_key() -> FloatKey"""
5384 return _IMP_atom.Charged_get_charge_key()
5387 """Proxy of C++ IMP::atom::CoulombPairScore class"""
5388 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5390 def __init__(self, f):
5391 """__init__(IMP::atom::CoulombPairScore self, SmoothingFunction f) -> CoulombPairScore"""
5392 this = _IMP_atom.new_CoulombPairScore(f)
5394 self.this.append(this)
5398 def set_relative_dielectric(self, relative_dielectric):
5399 """set_relative_dielectric(CoulombPairScore self, double relative_dielectric)"""
5400 return _IMP_atom.CoulombPairScore_set_relative_dielectric(self, relative_dielectric)
5403 def get_relative_dielectric(self):
5404 """get_relative_dielectric(CoulombPairScore self) -> double"""
5405 return _IMP_atom.CoulombPairScore_get_relative_dielectric(self)
5408 def do_get_inputs(self, m, pis):
5409 """do_get_inputs(CoulombPairScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
5410 return _IMP_atom.CoulombPairScore_do_get_inputs(self, m, pis)
5413 def get_version_info(self):
5414 """get_version_info(CoulombPairScore self) -> VersionInfo"""
5415 return _IMP_atom.CoulombPairScore_get_version_info(self)
5419 """__str__(CoulombPairScore self) -> std::string"""
5420 return _IMP_atom.CoulombPairScore___str__(self)
5424 """__repr__(CoulombPairScore self) -> std::string"""
5425 return _IMP_atom.CoulombPairScore___repr__(self)
5430 return _object_cast_to_CoulombPairScore(o)
5432 CoulombPairScore_swigregister = _IMP_atom.CoulombPairScore_swigregister
5433 CoulombPairScore_swigregister(CoulombPairScore)
5435 class Domain(Hierarchy):
5436 """Proxy of C++ IMP::atom::Domain class"""
5437 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5439 def set_index_range(self, ir):
5440 """set_index_range(Domain self, IMP::IntRange ir)"""
5441 return _IMP_atom.Domain_set_index_range(self, ir)
5444 def get_index_range(self):
5445 """get_index_range(Domain self) -> IMP::IntRange"""
5446 return _IMP_atom.Domain_get_index_range(self)
5449 def __init__(self, *args):
5451 __init__(IMP::atom::Domain self) -> Domain
5452 __init__(IMP::atom::Domain self, Model m, ParticleIndex id) -> Domain
5453 __init__(IMP::atom::Domain self, _ParticleAdaptor d) -> Domain
5455 this = _IMP_atom.new_Domain(*args)
5457 self.this.append(this)
5461 def get_is_setup(*args):
5463 get_is_setup(Model m, ParticleIndex pi) -> bool
5464 get_is_setup(_ParticleAdaptor p) -> bool
5466 return _IMP_atom.Domain_get_is_setup(*args)
5468 get_is_setup = staticmethod(get_is_setup)
5470 def show(self, *args):
5472 show(Domain self, _ostream out)
5475 return _IMP_atom.Domain_show(self, *args)
5478 def setup_particle(*args):
5480 setup_particle(Model m, ParticleIndex pi, Domain other) -> Domain
5481 setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
5482 setup_particle(Model m, ParticleIndex pi, IMP::IntRange residues) -> Domain
5483 setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
5485 return _IMP_atom.Domain_setup_particle(*args)
5487 setup_particle = staticmethod(setup_particle)
5489 def add_attribute(self, *args):
5491 add_attribute(Domain self, FloatKey k, IMP::Float v, bool opt)
5492 add_attribute(Domain self, FloatKey a0, IMP::Float a1)
5493 add_attribute(Domain self, IntKey a0, IMP::Int a1)
5494 add_attribute(Domain self, FloatsKey a0, IMP::Floats a1)
5495 add_attribute(Domain self, IntsKey a0, IMP::Ints a1)
5496 add_attribute(Domain self, StringKey a0, IMP::String a1)
5497 add_attribute(Domain self, ParticleIndexKey a0, Particle a1)
5498 add_attribute(Domain self, ObjectKey a0, Object a1)
5500 return _IMP_atom.Domain_add_attribute(self, *args)
5503 def get_value(self, *args):
5505 get_value(Domain self, FloatKey a0) -> IMP::Float
5506 get_value(Domain self, IntKey a0) -> IMP::Int
5507 get_value(Domain self, FloatsKey a0) -> IMP::Floats
5508 get_value(Domain self, IntsKey a0) -> IMP::Ints
5509 get_value(Domain self, StringKey a0) -> IMP::String
5510 get_value(Domain self, ParticleIndexKey a0) -> Particle
5511 get_value(Domain self, ObjectKey a0) -> Object
5513 return _IMP_atom.Domain_get_value(self, *args)
5516 def set_value(self, *args):
5518 set_value(Domain self, FloatKey a0, IMP::Float a1)
5519 set_value(Domain self, IntKey a0, IMP::Int a1)
5520 set_value(Domain self, FloatsKey a0, IMP::Floats a1)
5521 set_value(Domain self, IntsKey a0, IMP::Ints a1)
5522 set_value(Domain self, StringKey a0, IMP::String a1)
5523 set_value(Domain self, ParticleIndexKey a0, Particle a1)
5524 set_value(Domain self, ObjectKey a0, Object a1)
5526 return _IMP_atom.Domain_set_value(self, *args)
5529 def remove_attribute(self, *args):
5531 remove_attribute(Domain self, FloatKey a0)
5532 remove_attribute(Domain self, IntKey a0)
5533 remove_attribute(Domain self, FloatsKey a0)
5534 remove_attribute(Domain self, IntsKey a0)
5535 remove_attribute(Domain self, StringKey a0)
5536 remove_attribute(Domain self, ParticleIndexKey a0)
5537 remove_attribute(Domain self, ObjectKey a0)
5539 return _IMP_atom.Domain_remove_attribute(self, *args)
5542 def has_attribute(self, *args):
5544 has_attribute(Domain self, FloatKey a0) -> bool
5545 has_attribute(Domain self, IntKey a0) -> bool
5546 has_attribute(Domain self, FloatsKey a0) -> bool
5547 has_attribute(Domain self, IntsKey a0) -> bool
5548 has_attribute(Domain self, StringKey a0) -> bool
5549 has_attribute(Domain self, ParticleIndexKey a0) -> bool
5550 has_attribute(Domain self, ObjectKey a0) -> bool
5552 return _IMP_atom.Domain_has_attribute(self, *args)
5555 def get_derivative(self, a0):
5556 """get_derivative(Domain self, FloatKey a0) -> double"""
5557 return _IMP_atom.Domain_get_derivative(self, a0)
5561 """get_name(Domain self) -> std::string"""
5562 return _IMP_atom.Domain_get_name(self)
5565 def clear_caches(self):
5566 """clear_caches(Domain self)"""
5567 return _IMP_atom.Domain_clear_caches(self)
5570 def set_name(self, a0):
5571 """set_name(Domain self, std::string a0)"""
5572 return _IMP_atom.Domain_set_name(self, a0)
5576 """set_check_level(Domain self, IMP::CheckLevel a0)"""
5577 return _IMP_atom.Domain_set_check_level(self, a0)
5580 def add_to_derivative(self, a0, a1, a2):
5581 """add_to_derivative(Domain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5582 return _IMP_atom.Domain_add_to_derivative(self, a0, a1, a2)
5585 def set_is_optimized(self, a0, a1):
5586 """set_is_optimized(Domain self, FloatKey a0, bool a1)"""
5587 return _IMP_atom.Domain_set_is_optimized(self, a0, a1)
5590 def get_is_optimized(self, a0):
5591 """get_is_optimized(Domain self, FloatKey a0) -> bool"""
5592 return _IMP_atom.Domain_get_is_optimized(self, a0)
5596 """get_check_level(Domain self) -> IMP::CheckLevel"""
5597 return _IMP_atom.Domain_get_check_level(self)
5600 def __eq__(self, *args):
5602 __eq__(Domain self, Domain o) -> bool
5603 __eq__(Domain self, Particle d) -> bool
5605 return _IMP_atom.Domain___eq__(self, *args)
5608 def __ne__(self, *args):
5610 __ne__(Domain self, Domain o) -> bool
5611 __ne__(Domain self, Particle d) -> bool
5613 return _IMP_atom.Domain___ne__(self, *args)
5616 def __le__(self, *args):
5618 __le__(Domain self, Domain o) -> bool
5619 __le__(Domain self, Particle d) -> bool
5621 return _IMP_atom.Domain___le__(self, *args)
5624 def __lt__(self, *args):
5626 __lt__(Domain self, Domain o) -> bool
5627 __lt__(Domain self, Particle d) -> bool
5629 return _IMP_atom.Domain___lt__(self, *args)
5632 def __ge__(self, *args):
5634 __ge__(Domain self, Domain o) -> bool
5635 __ge__(Domain self, Particle d) -> bool
5637 return _IMP_atom.Domain___ge__(self, *args)
5640 def __gt__(self, *args):
5642 __gt__(Domain self, Domain o) -> bool
5643 __gt__(Domain self, Particle d) -> bool
5645 return _IMP_atom.Domain___gt__(self, *args)
5649 """__hash__(Domain self) -> std::size_t"""
5650 return _IMP_atom.Domain___hash__(self)
5654 """__str__(Domain self) -> std::string"""
5655 return _IMP_atom.Domain___str__(self)
5659 """__repr__(Domain self) -> std::string"""
5660 return _IMP_atom.Domain___repr__(self)
5662 __swig_destroy__ = _IMP_atom.delete_Domain
5663 __del__ =
lambda self:
None
5664 Domain_swigregister = _IMP_atom.Domain_swigregister
5665 Domain_swigregister(Domain)
5667 def Domain_get_is_setup(*args):
5669 get_is_setup(Model m, ParticleIndex pi) -> bool
5670 Domain_get_is_setup(_ParticleAdaptor p) -> bool
5672 return _IMP_atom.Domain_get_is_setup(*args)
5674 def Domain_setup_particle(*args):
5676 setup_particle(Model m, ParticleIndex pi, Domain other) -> Domain
5677 setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
5678 setup_particle(Model m, ParticleIndex pi, IMP::IntRange residues) -> Domain
5679 Domain_setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
5681 return _IMP_atom.Domain_setup_particle(*args)
5684 """Proxy of C++ IMP::atom::LennardJones class"""
5685 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5687 def __init__(self, *args):
5689 __init__(IMP::atom::LennardJones self) -> LennardJones
5690 __init__(IMP::atom::LennardJones self, Model m, ParticleIndex id) -> LennardJones
5691 __init__(IMP::atom::LennardJones self, _ParticleAdaptor d) -> LennardJones
5693 this = _IMP_atom.new_LennardJones(*args)
5695 self.this.append(this)
5699 def show(self, *args):
5701 show(LennardJones self, _ostream out)
5702 show(LennardJones self)
5704 return _IMP_atom.LennardJones_show(self, *args)
5707 def setup_particle(*args):
5709 setup_particle(Model m, ParticleIndex pi) -> LennardJones
5710 setup_particle(_ParticleAdaptor decorator) -> LennardJones
5711 setup_particle(Model m, ParticleIndex pi, IMP::Float well_depth) -> LennardJones
5712 setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
5714 return _IMP_atom.LennardJones_setup_particle(*args)
5716 setup_particle = staticmethod(setup_particle)
5718 def get_well_depth(self):
5719 """get_well_depth(LennardJones self) -> IMP::Float"""
5720 return _IMP_atom.LennardJones_get_well_depth(self)
5723 def set_well_depth(self, well_depth):
5724 """set_well_depth(LennardJones self, IMP::Float well_depth)"""
5725 return _IMP_atom.LennardJones_set_well_depth(self, well_depth)
5728 def get_is_setup(*args):
5730 get_is_setup(_ParticleAdaptor p) -> bool
5731 get_is_setup(Model m, ParticleIndex pi) -> bool
5733 return _IMP_atom.LennardJones_get_is_setup(*args)
5735 get_is_setup = staticmethod(get_is_setup)
5737 def get_well_depth_key():
5738 """get_well_depth_key() -> FloatKey"""
5739 return _IMP_atom.LennardJones_get_well_depth_key()
5741 get_well_depth_key = staticmethod(get_well_depth_key)
5743 def add_attribute(self, *args):
5745 add_attribute(LennardJones self, FloatKey k, IMP::Float v, bool opt)
5746 add_attribute(LennardJones self, FloatKey a0, IMP::Float a1)
5747 add_attribute(LennardJones self, IntKey a0, IMP::Int a1)
5748 add_attribute(LennardJones self, FloatsKey a0, IMP::Floats a1)
5749 add_attribute(LennardJones self, IntsKey a0, IMP::Ints a1)
5750 add_attribute(LennardJones self, StringKey a0, IMP::String a1)
5751 add_attribute(LennardJones self, ParticleIndexKey a0, Particle a1)
5752 add_attribute(LennardJones self, ObjectKey a0, Object a1)
5754 return _IMP_atom.LennardJones_add_attribute(self, *args)
5757 def get_value(self, *args):
5759 get_value(LennardJones self, FloatKey a0) -> IMP::Float
5760 get_value(LennardJones self, IntKey a0) -> IMP::Int
5761 get_value(LennardJones self, FloatsKey a0) -> IMP::Floats
5762 get_value(LennardJones self, IntsKey a0) -> IMP::Ints
5763 get_value(LennardJones self, StringKey a0) -> IMP::String
5764 get_value(LennardJones self, ParticleIndexKey a0) -> Particle
5765 get_value(LennardJones self, ObjectKey a0) -> Object
5767 return _IMP_atom.LennardJones_get_value(self, *args)
5770 def set_value(self, *args):
5772 set_value(LennardJones self, FloatKey a0, IMP::Float a1)
5773 set_value(LennardJones self, IntKey a0, IMP::Int a1)
5774 set_value(LennardJones self, FloatsKey a0, IMP::Floats a1)
5775 set_value(LennardJones self, IntsKey a0, IMP::Ints a1)
5776 set_value(LennardJones self, StringKey a0, IMP::String a1)
5777 set_value(LennardJones self, ParticleIndexKey a0, Particle a1)
5778 set_value(LennardJones self, ObjectKey a0, Object a1)
5780 return _IMP_atom.LennardJones_set_value(self, *args)
5783 def remove_attribute(self, *args):
5785 remove_attribute(LennardJones self, FloatKey a0)
5786 remove_attribute(LennardJones self, IntKey a0)
5787 remove_attribute(LennardJones self, FloatsKey a0)
5788 remove_attribute(LennardJones self, IntsKey a0)
5789 remove_attribute(LennardJones self, StringKey a0)
5790 remove_attribute(LennardJones self, ParticleIndexKey a0)
5791 remove_attribute(LennardJones self, ObjectKey a0)
5793 return _IMP_atom.LennardJones_remove_attribute(self, *args)
5796 def has_attribute(self, *args):
5798 has_attribute(LennardJones self, FloatKey a0) -> bool
5799 has_attribute(LennardJones self, IntKey a0) -> bool
5800 has_attribute(LennardJones self, FloatsKey a0) -> bool
5801 has_attribute(LennardJones self, IntsKey a0) -> bool
5802 has_attribute(LennardJones self, StringKey a0) -> bool
5803 has_attribute(LennardJones self, ParticleIndexKey a0) -> bool
5804 has_attribute(LennardJones self, ObjectKey a0) -> bool
5806 return _IMP_atom.LennardJones_has_attribute(self, *args)
5809 def get_derivative(self, a0):
5810 """get_derivative(LennardJones self, FloatKey a0) -> double"""
5811 return _IMP_atom.LennardJones_get_derivative(self, a0)
5815 """get_name(LennardJones self) -> std::string"""
5816 return _IMP_atom.LennardJones_get_name(self)
5819 def clear_caches(self):
5820 """clear_caches(LennardJones self)"""
5821 return _IMP_atom.LennardJones_clear_caches(self)
5824 def set_name(self, a0):
5825 """set_name(LennardJones self, std::string a0)"""
5826 return _IMP_atom.LennardJones_set_name(self, a0)
5830 """set_check_level(LennardJones self, IMP::CheckLevel a0)"""
5831 return _IMP_atom.LennardJones_set_check_level(self, a0)
5834 def add_to_derivative(self, a0, a1, a2):
5835 """add_to_derivative(LennardJones self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5836 return _IMP_atom.LennardJones_add_to_derivative(self, a0, a1, a2)
5839 def set_is_optimized(self, a0, a1):
5840 """set_is_optimized(LennardJones self, FloatKey a0, bool a1)"""
5841 return _IMP_atom.LennardJones_set_is_optimized(self, a0, a1)
5844 def get_is_optimized(self, a0):
5845 """get_is_optimized(LennardJones self, FloatKey a0) -> bool"""
5846 return _IMP_atom.LennardJones_get_is_optimized(self, a0)
5850 """get_check_level(LennardJones self) -> IMP::CheckLevel"""
5851 return _IMP_atom.LennardJones_get_check_level(self)
5854 def __eq__(self, *args):
5856 __eq__(LennardJones self, LennardJones o) -> bool
5857 __eq__(LennardJones self, Particle d) -> bool
5859 return _IMP_atom.LennardJones___eq__(self, *args)
5862 def __ne__(self, *args):
5864 __ne__(LennardJones self, LennardJones o) -> bool
5865 __ne__(LennardJones self, Particle d) -> bool
5867 return _IMP_atom.LennardJones___ne__(self, *args)
5870 def __le__(self, *args):
5872 __le__(LennardJones self, LennardJones o) -> bool
5873 __le__(LennardJones self, Particle d) -> bool
5875 return _IMP_atom.LennardJones___le__(self, *args)
5878 def __lt__(self, *args):
5880 __lt__(LennardJones self, LennardJones o) -> bool
5881 __lt__(LennardJones self, Particle d) -> bool
5883 return _IMP_atom.LennardJones___lt__(self, *args)
5886 def __ge__(self, *args):
5888 __ge__(LennardJones self, LennardJones o) -> bool
5889 __ge__(LennardJones self, Particle d) -> bool
5891 return _IMP_atom.LennardJones___ge__(self, *args)
5894 def __gt__(self, *args):
5896 __gt__(LennardJones self, LennardJones o) -> bool
5897 __gt__(LennardJones self, Particle d) -> bool
5899 return _IMP_atom.LennardJones___gt__(self, *args)
5903 """__hash__(LennardJones self) -> std::size_t"""
5904 return _IMP_atom.LennardJones___hash__(self)
5908 """__str__(LennardJones self) -> std::string"""
5909 return _IMP_atom.LennardJones___str__(self)
5913 """__repr__(LennardJones self) -> std::string"""
5914 return _IMP_atom.LennardJones___repr__(self)
5916 __swig_destroy__ = _IMP_atom.delete_LennardJones
5917 __del__ =
lambda self:
None
5918 LennardJones_swigregister = _IMP_atom.LennardJones_swigregister
5919 LennardJones_swigregister(LennardJones)
5921 def LennardJones_setup_particle(*args):
5923 setup_particle(Model m, ParticleIndex pi) -> LennardJones
5924 setup_particle(_ParticleAdaptor decorator) -> LennardJones
5925 setup_particle(Model m, ParticleIndex pi, IMP::Float well_depth) -> LennardJones
5926 LennardJones_setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
5928 return _IMP_atom.LennardJones_setup_particle(*args)
5930 def LennardJones_get_is_setup(*args):
5932 get_is_setup(_ParticleAdaptor p) -> bool
5933 LennardJones_get_is_setup(Model m, ParticleIndex pi) -> bool
5935 return _IMP_atom.LennardJones_get_is_setup(*args)
5937 def LennardJones_get_well_depth_key():
5938 """LennardJones_get_well_depth_key() -> FloatKey"""
5939 return _IMP_atom.LennardJones_get_well_depth_key()
5942 """Proxy of C++ IMP::atom::LennardJonesPairScore class"""
5943 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5945 def __init__(self, f):
5946 """__init__(IMP::atom::LennardJonesPairScore self, SmoothingFunction f) -> LennardJonesPairScore"""
5947 this = _IMP_atom.new_LennardJonesPairScore(f)
5949 self.this.append(this)
5953 def set_repulsive_weight(self, repulsive_weight):
5954 """set_repulsive_weight(LennardJonesPairScore self, double repulsive_weight)"""
5955 return _IMP_atom.LennardJonesPairScore_set_repulsive_weight(self, repulsive_weight)
5958 def get_repulsive_weight(self):
5959 """get_repulsive_weight(LennardJonesPairScore self) -> double"""
5960 return _IMP_atom.LennardJonesPairScore_get_repulsive_weight(self)
5963 def set_attractive_weight(self, attractive_weight):
5964 """set_attractive_weight(LennardJonesPairScore self, double attractive_weight)"""
5965 return _IMP_atom.LennardJonesPairScore_set_attractive_weight(self, attractive_weight)
5968 def get_attractive_weight(self):
5969 """get_attractive_weight(LennardJonesPairScore self) -> double"""
5970 return _IMP_atom.LennardJonesPairScore_get_attractive_weight(self)
5973 def do_get_inputs(self, m, pis):
5974 """do_get_inputs(LennardJonesPairScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
5975 return _IMP_atom.LennardJonesPairScore_do_get_inputs(self, m, pis)
5978 def get_version_info(self):
5979 """get_version_info(LennardJonesPairScore self) -> VersionInfo"""
5980 return _IMP_atom.LennardJonesPairScore_get_version_info(self)
5984 """__str__(LennardJonesPairScore self) -> std::string"""
5985 return _IMP_atom.LennardJonesPairScore___str__(self)
5989 """__repr__(LennardJonesPairScore self) -> std::string"""
5990 return _IMP_atom.LennardJonesPairScore___repr__(self)
5995 return _object_cast_to_LennardJonesPairScore(o)
5997 LennardJonesPairScore_swigregister = _IMP_atom.LennardJonesPairScore_swigregister
5998 LennardJonesPairScore_swigregister(LennardJonesPairScore)
6001 """Proxy of C++ IMP::atom::LinearVelocity class"""
6002 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6004 def __init__(self, *args):
6006 __init__(IMP::atom::LinearVelocity self) -> LinearVelocity
6007 __init__(IMP::atom::LinearVelocity self, Model m, ParticleIndex id) -> LinearVelocity
6008 __init__(IMP::atom::LinearVelocity self, _ParticleAdaptor d) -> LinearVelocity
6010 this = _IMP_atom.new_LinearVelocity(*args)
6012 self.this.append(this)
6016 def get_is_setup(*args):
6018 get_is_setup(Model m, ParticleIndex pi) -> bool
6019 get_is_setup(_ParticleAdaptor p) -> bool
6021 return _IMP_atom.LinearVelocity_get_is_setup(*args)
6023 get_is_setup = staticmethod(get_is_setup)
6025 def show(self, *args):
6027 show(LinearVelocity self, _ostream out)
6028 show(LinearVelocity self)
6030 return _IMP_atom.LinearVelocity_show(self, *args)
6033 def setup_particle(*args):
6035 setup_particle(Model m, ParticleIndex pi) -> LinearVelocity
6036 setup_particle(_ParticleAdaptor decorator) -> LinearVelocity
6037 setup_particle(Model m, ParticleIndex pi, Vector3D v) -> LinearVelocity
6038 setup_particle(_ParticleAdaptor decorator, Vector3D v) -> LinearVelocity
6040 return _IMP_atom.LinearVelocity_setup_particle(*args)
6042 setup_particle = staticmethod(setup_particle)
6044 def set_velocity(self, v):
6045 """set_velocity(LinearVelocity self, Vector3D v)"""
6046 return _IMP_atom.LinearVelocity_set_velocity(self, v)
6049 def get_velocity(self):
6050 """get_velocity(LinearVelocity self) -> Vector3D"""
6051 return _IMP_atom.LinearVelocity_get_velocity(self)
6054 def add_attribute(self, *args):
6056 add_attribute(LinearVelocity self, FloatKey k, IMP::Float v, bool opt)
6057 add_attribute(LinearVelocity self, FloatKey a0, IMP::Float a1)
6058 add_attribute(LinearVelocity self, IntKey a0, IMP::Int a1)
6059 add_attribute(LinearVelocity self, FloatsKey a0, IMP::Floats a1)
6060 add_attribute(LinearVelocity self, IntsKey a0, IMP::Ints a1)
6061 add_attribute(LinearVelocity self, StringKey a0, IMP::String a1)
6062 add_attribute(LinearVelocity self, ParticleIndexKey a0, Particle a1)
6063 add_attribute(LinearVelocity self, ObjectKey a0, Object a1)
6065 return _IMP_atom.LinearVelocity_add_attribute(self, *args)
6068 def get_value(self, *args):
6070 get_value(LinearVelocity self, FloatKey a0) -> IMP::Float
6071 get_value(LinearVelocity self, IntKey a0) -> IMP::Int
6072 get_value(LinearVelocity self, FloatsKey a0) -> IMP::Floats
6073 get_value(LinearVelocity self, IntsKey a0) -> IMP::Ints
6074 get_value(LinearVelocity self, StringKey a0) -> IMP::String
6075 get_value(LinearVelocity self, ParticleIndexKey a0) -> Particle
6076 get_value(LinearVelocity self, ObjectKey a0) -> Object
6078 return _IMP_atom.LinearVelocity_get_value(self, *args)
6081 def set_value(self, *args):
6083 set_value(LinearVelocity self, FloatKey a0, IMP::Float a1)
6084 set_value(LinearVelocity self, IntKey a0, IMP::Int a1)
6085 set_value(LinearVelocity self, FloatsKey a0, IMP::Floats a1)
6086 set_value(LinearVelocity self, IntsKey a0, IMP::Ints a1)
6087 set_value(LinearVelocity self, StringKey a0, IMP::String a1)
6088 set_value(LinearVelocity self, ParticleIndexKey a0, Particle a1)
6089 set_value(LinearVelocity self, ObjectKey a0, Object a1)
6091 return _IMP_atom.LinearVelocity_set_value(self, *args)
6094 def remove_attribute(self, *args):
6096 remove_attribute(LinearVelocity self, FloatKey a0)
6097 remove_attribute(LinearVelocity self, IntKey a0)
6098 remove_attribute(LinearVelocity self, FloatsKey a0)
6099 remove_attribute(LinearVelocity self, IntsKey a0)
6100 remove_attribute(LinearVelocity self, StringKey a0)
6101 remove_attribute(LinearVelocity self, ParticleIndexKey a0)
6102 remove_attribute(LinearVelocity self, ObjectKey a0)
6104 return _IMP_atom.LinearVelocity_remove_attribute(self, *args)
6107 def has_attribute(self, *args):
6109 has_attribute(LinearVelocity self, FloatKey a0) -> bool
6110 has_attribute(LinearVelocity self, IntKey a0) -> bool
6111 has_attribute(LinearVelocity self, FloatsKey a0) -> bool
6112 has_attribute(LinearVelocity self, IntsKey a0) -> bool
6113 has_attribute(LinearVelocity self, StringKey a0) -> bool
6114 has_attribute(LinearVelocity self, ParticleIndexKey a0) -> bool
6115 has_attribute(LinearVelocity self, ObjectKey a0) -> bool
6117 return _IMP_atom.LinearVelocity_has_attribute(self, *args)
6120 def get_derivative(self, a0):
6121 """get_derivative(LinearVelocity self, FloatKey a0) -> double"""
6122 return _IMP_atom.LinearVelocity_get_derivative(self, a0)
6126 """get_name(LinearVelocity self) -> std::string"""
6127 return _IMP_atom.LinearVelocity_get_name(self)
6130 def clear_caches(self):
6131 """clear_caches(LinearVelocity self)"""
6132 return _IMP_atom.LinearVelocity_clear_caches(self)
6135 def set_name(self, a0):
6136 """set_name(LinearVelocity self, std::string a0)"""
6137 return _IMP_atom.LinearVelocity_set_name(self, a0)
6141 """set_check_level(LinearVelocity self, IMP::CheckLevel a0)"""
6142 return _IMP_atom.LinearVelocity_set_check_level(self, a0)
6145 def add_to_derivative(self, a0, a1, a2):
6146 """add_to_derivative(LinearVelocity self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6147 return _IMP_atom.LinearVelocity_add_to_derivative(self, a0, a1, a2)
6150 def set_is_optimized(self, a0, a1):
6151 """set_is_optimized(LinearVelocity self, FloatKey a0, bool a1)"""
6152 return _IMP_atom.LinearVelocity_set_is_optimized(self, a0, a1)
6155 def get_is_optimized(self, a0):
6156 """get_is_optimized(LinearVelocity self, FloatKey a0) -> bool"""
6157 return _IMP_atom.LinearVelocity_get_is_optimized(self, a0)
6161 """get_check_level(LinearVelocity self) -> IMP::CheckLevel"""
6162 return _IMP_atom.LinearVelocity_get_check_level(self)
6165 def __eq__(self, *args):
6167 __eq__(LinearVelocity self, LinearVelocity o) -> bool
6168 __eq__(LinearVelocity self, Particle d) -> bool
6170 return _IMP_atom.LinearVelocity___eq__(self, *args)
6173 def __ne__(self, *args):
6175 __ne__(LinearVelocity self, LinearVelocity o) -> bool
6176 __ne__(LinearVelocity self, Particle d) -> bool
6178 return _IMP_atom.LinearVelocity___ne__(self, *args)
6181 def __le__(self, *args):
6183 __le__(LinearVelocity self, LinearVelocity o) -> bool
6184 __le__(LinearVelocity self, Particle d) -> bool
6186 return _IMP_atom.LinearVelocity___le__(self, *args)
6189 def __lt__(self, *args):
6191 __lt__(LinearVelocity self, LinearVelocity o) -> bool
6192 __lt__(LinearVelocity self, Particle d) -> bool
6194 return _IMP_atom.LinearVelocity___lt__(self, *args)
6197 def __ge__(self, *args):
6199 __ge__(LinearVelocity self, LinearVelocity o) -> bool
6200 __ge__(LinearVelocity self, Particle d) -> bool
6202 return _IMP_atom.LinearVelocity___ge__(self, *args)
6205 def __gt__(self, *args):
6207 __gt__(LinearVelocity self, LinearVelocity o) -> bool
6208 __gt__(LinearVelocity self, Particle d) -> bool
6210 return _IMP_atom.LinearVelocity___gt__(self, *args)
6214 """__hash__(LinearVelocity self) -> std::size_t"""
6215 return _IMP_atom.LinearVelocity___hash__(self)
6219 """__str__(LinearVelocity self) -> std::string"""
6220 return _IMP_atom.LinearVelocity___str__(self)
6224 """__repr__(LinearVelocity self) -> std::string"""
6225 return _IMP_atom.LinearVelocity___repr__(self)
6227 __swig_destroy__ = _IMP_atom.delete_LinearVelocity
6228 __del__ =
lambda self:
None
6229 LinearVelocity_swigregister = _IMP_atom.LinearVelocity_swigregister
6230 LinearVelocity_swigregister(LinearVelocity)
6232 def LinearVelocity_get_is_setup(*args):
6234 get_is_setup(Model m, ParticleIndex pi) -> bool
6235 LinearVelocity_get_is_setup(_ParticleAdaptor p) -> bool
6237 return _IMP_atom.LinearVelocity_get_is_setup(*args)
6239 def LinearVelocity_setup_particle(*args):
6241 setup_particle(Model m, ParticleIndex pi) -> LinearVelocity
6242 setup_particle(_ParticleAdaptor decorator) -> LinearVelocity
6243 setup_particle(Model m, ParticleIndex pi, Vector3D v) -> LinearVelocity
6244 LinearVelocity_setup_particle(_ParticleAdaptor decorator, Vector3D v) -> LinearVelocity
6246 return _IMP_atom.LinearVelocity_setup_particle(*args)
6249 """Proxy of C++ IMP::atom::AngularVelocity class"""
6250 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6252 def __init__(self, *args):
6254 __init__(IMP::atom::AngularVelocity self) -> AngularVelocity
6255 __init__(IMP::atom::AngularVelocity self, Model m, ParticleIndex id) -> AngularVelocity
6256 __init__(IMP::atom::AngularVelocity self, _ParticleAdaptor d) -> AngularVelocity
6258 this = _IMP_atom.new_AngularVelocity(*args)
6260 self.this.append(this)
6264 def get_is_setup(*args):
6266 get_is_setup(Model m, ParticleIndex pi) -> bool
6267 get_is_setup(_ParticleAdaptor p) -> bool
6269 return _IMP_atom.AngularVelocity_get_is_setup(*args)
6271 get_is_setup = staticmethod(get_is_setup)
6273 def show(self, *args):
6275 show(AngularVelocity self, _ostream out)
6276 show(AngularVelocity self)
6278 return _IMP_atom.AngularVelocity_show(self, *args)
6281 def setup_particle(*args):
6283 setup_particle(Model m, ParticleIndex pi) -> AngularVelocity
6284 setup_particle(_ParticleAdaptor decorator) -> AngularVelocity
6285 setup_particle(Model m, ParticleIndex pi, Vector4D v) -> AngularVelocity
6286 setup_particle(_ParticleAdaptor decorator, Vector4D v) -> AngularVelocity
6288 return _IMP_atom.AngularVelocity_setup_particle(*args)
6290 setup_particle = staticmethod(setup_particle)
6292 def set_velocity(self, v):
6293 """set_velocity(AngularVelocity self, Vector4D v)"""
6294 return _IMP_atom.AngularVelocity_set_velocity(self, v)
6297 def get_velocity(self):
6298 """get_velocity(AngularVelocity self) -> Vector4D"""
6299 return _IMP_atom.AngularVelocity_get_velocity(self)
6302 def add_attribute(self, *args):
6304 add_attribute(AngularVelocity self, FloatKey k, IMP::Float v, bool opt)
6305 add_attribute(AngularVelocity self, FloatKey a0, IMP::Float a1)
6306 add_attribute(AngularVelocity self, IntKey a0, IMP::Int a1)
6307 add_attribute(AngularVelocity self, FloatsKey a0, IMP::Floats a1)
6308 add_attribute(AngularVelocity self, IntsKey a0, IMP::Ints a1)
6309 add_attribute(AngularVelocity self, StringKey a0, IMP::String a1)
6310 add_attribute(AngularVelocity self, ParticleIndexKey a0, Particle a1)
6311 add_attribute(AngularVelocity self, ObjectKey a0, Object a1)
6313 return _IMP_atom.AngularVelocity_add_attribute(self, *args)
6316 def get_value(self, *args):
6318 get_value(AngularVelocity self, FloatKey a0) -> IMP::Float
6319 get_value(AngularVelocity self, IntKey a0) -> IMP::Int
6320 get_value(AngularVelocity self, FloatsKey a0) -> IMP::Floats
6321 get_value(AngularVelocity self, IntsKey a0) -> IMP::Ints
6322 get_value(AngularVelocity self, StringKey a0) -> IMP::String
6323 get_value(AngularVelocity self, ParticleIndexKey a0) -> Particle
6324 get_value(AngularVelocity self, ObjectKey a0) -> Object
6326 return _IMP_atom.AngularVelocity_get_value(self, *args)
6329 def set_value(self, *args):
6331 set_value(AngularVelocity self, FloatKey a0, IMP::Float a1)
6332 set_value(AngularVelocity self, IntKey a0, IMP::Int a1)
6333 set_value(AngularVelocity self, FloatsKey a0, IMP::Floats a1)
6334 set_value(AngularVelocity self, IntsKey a0, IMP::Ints a1)
6335 set_value(AngularVelocity self, StringKey a0, IMP::String a1)
6336 set_value(AngularVelocity self, ParticleIndexKey a0, Particle a1)
6337 set_value(AngularVelocity self, ObjectKey a0, Object a1)
6339 return _IMP_atom.AngularVelocity_set_value(self, *args)
6342 def remove_attribute(self, *args):
6344 remove_attribute(AngularVelocity self, FloatKey a0)
6345 remove_attribute(AngularVelocity self, IntKey a0)
6346 remove_attribute(AngularVelocity self, FloatsKey a0)
6347 remove_attribute(AngularVelocity self, IntsKey a0)
6348 remove_attribute(AngularVelocity self, StringKey a0)
6349 remove_attribute(AngularVelocity self, ParticleIndexKey a0)
6350 remove_attribute(AngularVelocity self, ObjectKey a0)
6352 return _IMP_atom.AngularVelocity_remove_attribute(self, *args)
6355 def has_attribute(self, *args):
6357 has_attribute(AngularVelocity self, FloatKey a0) -> bool
6358 has_attribute(AngularVelocity self, IntKey a0) -> bool
6359 has_attribute(AngularVelocity self, FloatsKey a0) -> bool
6360 has_attribute(AngularVelocity self, IntsKey a0) -> bool
6361 has_attribute(AngularVelocity self, StringKey a0) -> bool
6362 has_attribute(AngularVelocity self, ParticleIndexKey a0) -> bool
6363 has_attribute(AngularVelocity self, ObjectKey a0) -> bool
6365 return _IMP_atom.AngularVelocity_has_attribute(self, *args)
6368 def get_derivative(self, a0):
6369 """get_derivative(AngularVelocity self, FloatKey a0) -> double"""
6370 return _IMP_atom.AngularVelocity_get_derivative(self, a0)
6374 """get_name(AngularVelocity self) -> std::string"""
6375 return _IMP_atom.AngularVelocity_get_name(self)
6378 def clear_caches(self):
6379 """clear_caches(AngularVelocity self)"""
6380 return _IMP_atom.AngularVelocity_clear_caches(self)
6383 def set_name(self, a0):
6384 """set_name(AngularVelocity self, std::string a0)"""
6385 return _IMP_atom.AngularVelocity_set_name(self, a0)
6389 """set_check_level(AngularVelocity self, IMP::CheckLevel a0)"""
6390 return _IMP_atom.AngularVelocity_set_check_level(self, a0)
6393 def add_to_derivative(self, a0, a1, a2):
6394 """add_to_derivative(AngularVelocity self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6395 return _IMP_atom.AngularVelocity_add_to_derivative(self, a0, a1, a2)
6398 def set_is_optimized(self, a0, a1):
6399 """set_is_optimized(AngularVelocity self, FloatKey a0, bool a1)"""
6400 return _IMP_atom.AngularVelocity_set_is_optimized(self, a0, a1)
6403 def get_is_optimized(self, a0):
6404 """get_is_optimized(AngularVelocity self, FloatKey a0) -> bool"""
6405 return _IMP_atom.AngularVelocity_get_is_optimized(self, a0)
6409 """get_check_level(AngularVelocity self) -> IMP::CheckLevel"""
6410 return _IMP_atom.AngularVelocity_get_check_level(self)
6413 def __eq__(self, *args):
6415 __eq__(AngularVelocity self, AngularVelocity o) -> bool
6416 __eq__(AngularVelocity self, Particle d) -> bool
6418 return _IMP_atom.AngularVelocity___eq__(self, *args)
6421 def __ne__(self, *args):
6423 __ne__(AngularVelocity self, AngularVelocity o) -> bool
6424 __ne__(AngularVelocity self, Particle d) -> bool
6426 return _IMP_atom.AngularVelocity___ne__(self, *args)
6429 def __le__(self, *args):
6431 __le__(AngularVelocity self, AngularVelocity o) -> bool
6432 __le__(AngularVelocity self, Particle d) -> bool
6434 return _IMP_atom.AngularVelocity___le__(self, *args)
6437 def __lt__(self, *args):
6439 __lt__(AngularVelocity self, AngularVelocity o) -> bool
6440 __lt__(AngularVelocity self, Particle d) -> bool
6442 return _IMP_atom.AngularVelocity___lt__(self, *args)
6445 def __ge__(self, *args):
6447 __ge__(AngularVelocity self, AngularVelocity o) -> bool
6448 __ge__(AngularVelocity self, Particle d) -> bool
6450 return _IMP_atom.AngularVelocity___ge__(self, *args)
6453 def __gt__(self, *args):
6455 __gt__(AngularVelocity self, AngularVelocity o) -> bool
6456 __gt__(AngularVelocity self, Particle d) -> bool
6458 return _IMP_atom.AngularVelocity___gt__(self, *args)
6462 """__hash__(AngularVelocity self) -> std::size_t"""
6463 return _IMP_atom.AngularVelocity___hash__(self)
6467 """__str__(AngularVelocity self) -> std::string"""
6468 return _IMP_atom.AngularVelocity___str__(self)
6472 """__repr__(AngularVelocity self) -> std::string"""
6473 return _IMP_atom.AngularVelocity___repr__(self)
6475 __swig_destroy__ = _IMP_atom.delete_AngularVelocity
6476 __del__ =
lambda self:
None
6477 AngularVelocity_swigregister = _IMP_atom.AngularVelocity_swigregister
6478 AngularVelocity_swigregister(AngularVelocity)
6480 def AngularVelocity_get_is_setup(*args):
6482 get_is_setup(Model m, ParticleIndex pi) -> bool
6483 AngularVelocity_get_is_setup(_ParticleAdaptor p) -> bool
6485 return _IMP_atom.AngularVelocity_get_is_setup(*args)
6487 def AngularVelocity_setup_particle(*args):
6489 setup_particle(Model m, ParticleIndex pi) -> AngularVelocity
6490 setup_particle(_ParticleAdaptor decorator) -> AngularVelocity
6491 setup_particle(Model m, ParticleIndex pi, Vector4D v) -> AngularVelocity
6492 AngularVelocity_setup_particle(_ParticleAdaptor decorator, Vector4D v) -> AngularVelocity
6494 return _IMP_atom.AngularVelocity_setup_particle(*args)
6496 class MolecularDynamics(Simulator):
6497 """Proxy of C++ IMP::atom::MolecularDynamics class"""
6498 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6500 def __init__(self, m):
6501 """__init__(IMP::atom::MolecularDynamics self, Model m) -> MolecularDynamics"""
6502 this = _IMP_atom.new_MolecularDynamics(m)
6504 self.this.append(this)
6508 def get_kinetic_energy(self):
6509 """get_kinetic_energy(MolecularDynamics self) -> IMP::Float"""
6510 return _IMP_atom.MolecularDynamics_get_kinetic_energy(self)
6513 def get_kinetic_temperature(self, ekinetic):
6514 """get_kinetic_temperature(MolecularDynamics self, IMP::Float ekinetic) -> IMP::Float"""
6515 return _IMP_atom.MolecularDynamics_get_kinetic_temperature(self, ekinetic)
6518 def set_velocity_cap(self, velocity_cap):
6519 """set_velocity_cap(MolecularDynamics self, IMP::Float velocity_cap)"""
6520 return _IMP_atom.MolecularDynamics_set_velocity_cap(self, velocity_cap)
6523 def assign_velocities(self, temperature):
6524 """assign_velocities(MolecularDynamics self, IMP::Float temperature)"""
6525 return _IMP_atom.MolecularDynamics_assign_velocities(self, temperature)
6528 def setup(self, ps):
6529 """setup(MolecularDynamics self, IMP::ParticleIndexes const & ps)"""
6530 return _IMP_atom.MolecularDynamics_setup(self, ps)
6533 def do_step(self, sc, dt):
6534 """do_step(MolecularDynamics self, IMP::ParticleIndexes const & sc, double dt) -> double"""
6535 return _IMP_atom.MolecularDynamics_do_step(self, sc, dt)
6538 def get_is_simulation_particle(self, p):
6539 """get_is_simulation_particle(MolecularDynamics self, ParticleIndex p) -> bool"""
6540 return _IMP_atom.MolecularDynamics_get_is_simulation_particle(self, p)
6543 def get_version_info(self):
6544 """get_version_info(MolecularDynamics self) -> VersionInfo"""
6545 return _IMP_atom.MolecularDynamics_get_version_info(self)
6549 """__str__(MolecularDynamics self) -> std::string"""
6550 return _IMP_atom.MolecularDynamics___str__(self)
6554 """__repr__(MolecularDynamics self) -> std::string"""
6555 return _IMP_atom.MolecularDynamics___repr__(self)
6560 return _object_cast_to_MolecularDynamics(o)
6562 MolecularDynamics_swigregister = _IMP_atom.MolecularDynamics_swigregister
6563 MolecularDynamics_swigregister(MolecularDynamics)
6566 """Proxy of C++ IMP::atom::VelocityScalingOptimizerState class"""
6567 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6569 def __init__(self, m, pis, temperature):
6570 """__init__(IMP::atom::VelocityScalingOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature) -> VelocityScalingOptimizerState"""
6571 this = _IMP_atom.new_VelocityScalingOptimizerState(m, pis, temperature)
6573 self.this.append(this)
6577 def set_particles(self, pis):
6578 """set_particles(VelocityScalingOptimizerState self, IMP::Particles const & pis)"""
6579 return _IMP_atom.VelocityScalingOptimizerState_set_particles(self, pis)
6582 def set_temperature(self, temperature):
6583 """set_temperature(VelocityScalingOptimizerState self, IMP::Float temperature)"""
6584 return _IMP_atom.VelocityScalingOptimizerState_set_temperature(self, temperature)
6587 def rescale_velocities(self):
6588 """rescale_velocities(VelocityScalingOptimizerState self)"""
6589 return _IMP_atom.VelocityScalingOptimizerState_rescale_velocities(self)
6592 def get_version_info(self):
6593 """get_version_info(VelocityScalingOptimizerState self) -> VersionInfo"""
6594 return _IMP_atom.VelocityScalingOptimizerState_get_version_info(self)
6598 """__str__(VelocityScalingOptimizerState self) -> std::string"""
6599 return _IMP_atom.VelocityScalingOptimizerState___str__(self)
6603 """__repr__(VelocityScalingOptimizerState self) -> std::string"""
6604 return _IMP_atom.VelocityScalingOptimizerState___repr__(self)
6609 return _object_cast_to_VelocityScalingOptimizerState(o)
6611 VelocityScalingOptimizerState_swigregister = _IMP_atom.VelocityScalingOptimizerState_swigregister
6612 VelocityScalingOptimizerState_swigregister(VelocityScalingOptimizerState)
6614 class Fragment(Hierarchy):
6615 """Proxy of C++ IMP::atom::Fragment class"""
6616 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6618 def set_residue_indexes(self, o):
6619 """set_residue_indexes(Fragment self, IMP::Ints o)"""
6620 return _IMP_atom.Fragment_set_residue_indexes(self, o)
6623 def get_residue_indexes(self):
6624 """get_residue_indexes(Fragment self) -> IMP::Ints"""
6625 return _IMP_atom.Fragment_get_residue_indexes(self)
6628 def get_contains_residue(self, rindex):
6629 """get_contains_residue(Fragment self, int rindex) -> bool"""
6630 return _IMP_atom.Fragment_get_contains_residue(self, rindex)
6633 def __init__(self, *args):
6635 __init__(IMP::atom::Fragment self) -> Fragment
6636 __init__(IMP::atom::Fragment self, Model m, ParticleIndex id) -> Fragment
6637 __init__(IMP::atom::Fragment self, _ParticleAdaptor d) -> Fragment
6639 this = _IMP_atom.new_Fragment(*args)
6641 self.this.append(this)
6645 def get_is_setup(*args):
6647 get_is_setup(Model m, ParticleIndex pi) -> bool
6648 get_is_setup(_ParticleAdaptor p) -> bool
6650 return _IMP_atom.Fragment_get_is_setup(*args)
6652 get_is_setup = staticmethod(get_is_setup)
6654 def show(self, *args):
6656 show(Fragment self, _ostream out)
6659 return _IMP_atom.Fragment_show(self, *args)
6662 def setup_particle(*args):
6664 setup_particle(Model m, ParticleIndex pi) -> Fragment
6665 setup_particle(_ParticleAdaptor decorator) -> Fragment
6666 setup_particle(Model m, ParticleIndex pi, Fragment other) -> Fragment
6667 setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
6668 setup_particle(Model m, ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
6669 setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
6671 return _IMP_atom.Fragment_setup_particle(*args)
6673 setup_particle = staticmethod(setup_particle)
6675 def add_attribute(self, *args):
6677 add_attribute(Fragment self, FloatKey k, IMP::Float v, bool opt)
6678 add_attribute(Fragment self, FloatKey a0, IMP::Float a1)
6679 add_attribute(Fragment self, IntKey a0, IMP::Int a1)
6680 add_attribute(Fragment self, FloatsKey a0, IMP::Floats a1)
6681 add_attribute(Fragment self, IntsKey a0, IMP::Ints a1)
6682 add_attribute(Fragment self, StringKey a0, IMP::String a1)
6683 add_attribute(Fragment self, ParticleIndexKey a0, Particle a1)
6684 add_attribute(Fragment self, ObjectKey a0, Object a1)
6686 return _IMP_atom.Fragment_add_attribute(self, *args)
6689 def get_value(self, *args):
6691 get_value(Fragment self, FloatKey a0) -> IMP::Float
6692 get_value(Fragment self, IntKey a0) -> IMP::Int
6693 get_value(Fragment self, FloatsKey a0) -> IMP::Floats
6694 get_value(Fragment self, IntsKey a0) -> IMP::Ints
6695 get_value(Fragment self, StringKey a0) -> IMP::String
6696 get_value(Fragment self, ParticleIndexKey a0) -> Particle
6697 get_value(Fragment self, ObjectKey a0) -> Object
6699 return _IMP_atom.Fragment_get_value(self, *args)
6702 def set_value(self, *args):
6704 set_value(Fragment self, FloatKey a0, IMP::Float a1)
6705 set_value(Fragment self, IntKey a0, IMP::Int a1)
6706 set_value(Fragment self, FloatsKey a0, IMP::Floats a1)
6707 set_value(Fragment self, IntsKey a0, IMP::Ints a1)
6708 set_value(Fragment self, StringKey a0, IMP::String a1)
6709 set_value(Fragment self, ParticleIndexKey a0, Particle a1)
6710 set_value(Fragment self, ObjectKey a0, Object a1)
6712 return _IMP_atom.Fragment_set_value(self, *args)
6715 def remove_attribute(self, *args):
6717 remove_attribute(Fragment self, FloatKey a0)
6718 remove_attribute(Fragment self, IntKey a0)
6719 remove_attribute(Fragment self, FloatsKey a0)
6720 remove_attribute(Fragment self, IntsKey a0)
6721 remove_attribute(Fragment self, StringKey a0)
6722 remove_attribute(Fragment self, ParticleIndexKey a0)
6723 remove_attribute(Fragment self, ObjectKey a0)
6725 return _IMP_atom.Fragment_remove_attribute(self, *args)
6728 def has_attribute(self, *args):
6730 has_attribute(Fragment self, FloatKey a0) -> bool
6731 has_attribute(Fragment self, IntKey a0) -> bool
6732 has_attribute(Fragment self, FloatsKey a0) -> bool
6733 has_attribute(Fragment self, IntsKey a0) -> bool
6734 has_attribute(Fragment self, StringKey a0) -> bool
6735 has_attribute(Fragment self, ParticleIndexKey a0) -> bool
6736 has_attribute(Fragment self, ObjectKey a0) -> bool
6738 return _IMP_atom.Fragment_has_attribute(self, *args)
6741 def get_derivative(self, a0):
6742 """get_derivative(Fragment self, FloatKey a0) -> double"""
6743 return _IMP_atom.Fragment_get_derivative(self, a0)
6747 """get_name(Fragment self) -> std::string"""
6748 return _IMP_atom.Fragment_get_name(self)
6751 def clear_caches(self):
6752 """clear_caches(Fragment self)"""
6753 return _IMP_atom.Fragment_clear_caches(self)
6756 def set_name(self, a0):
6757 """set_name(Fragment self, std::string a0)"""
6758 return _IMP_atom.Fragment_set_name(self, a0)
6762 """set_check_level(Fragment self, IMP::CheckLevel a0)"""
6763 return _IMP_atom.Fragment_set_check_level(self, a0)
6766 def add_to_derivative(self, a0, a1, a2):
6767 """add_to_derivative(Fragment self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6768 return _IMP_atom.Fragment_add_to_derivative(self, a0, a1, a2)
6771 def set_is_optimized(self, a0, a1):
6772 """set_is_optimized(Fragment self, FloatKey a0, bool a1)"""
6773 return _IMP_atom.Fragment_set_is_optimized(self, a0, a1)
6776 def get_is_optimized(self, a0):
6777 """get_is_optimized(Fragment self, FloatKey a0) -> bool"""
6778 return _IMP_atom.Fragment_get_is_optimized(self, a0)
6782 """get_check_level(Fragment self) -> IMP::CheckLevel"""
6783 return _IMP_atom.Fragment_get_check_level(self)
6786 def __eq__(self, *args):
6788 __eq__(Fragment self, Fragment o) -> bool
6789 __eq__(Fragment self, Particle d) -> bool
6791 return _IMP_atom.Fragment___eq__(self, *args)
6794 def __ne__(self, *args):
6796 __ne__(Fragment self, Fragment o) -> bool
6797 __ne__(Fragment self, Particle d) -> bool
6799 return _IMP_atom.Fragment___ne__(self, *args)
6802 def __le__(self, *args):
6804 __le__(Fragment self, Fragment o) -> bool
6805 __le__(Fragment self, Particle d) -> bool
6807 return _IMP_atom.Fragment___le__(self, *args)
6810 def __lt__(self, *args):
6812 __lt__(Fragment self, Fragment o) -> bool
6813 __lt__(Fragment self, Particle d) -> bool
6815 return _IMP_atom.Fragment___lt__(self, *args)
6818 def __ge__(self, *args):
6820 __ge__(Fragment self, Fragment o) -> bool
6821 __ge__(Fragment self, Particle d) -> bool
6823 return _IMP_atom.Fragment___ge__(self, *args)
6826 def __gt__(self, *args):
6828 __gt__(Fragment self, Fragment o) -> bool
6829 __gt__(Fragment self, Particle d) -> bool
6831 return _IMP_atom.Fragment___gt__(self, *args)
6835 """__hash__(Fragment self) -> std::size_t"""
6836 return _IMP_atom.Fragment___hash__(self)
6840 """__str__(Fragment self) -> std::string"""
6841 return _IMP_atom.Fragment___str__(self)
6845 """__repr__(Fragment self) -> std::string"""
6846 return _IMP_atom.Fragment___repr__(self)
6848 __swig_destroy__ = _IMP_atom.delete_Fragment
6849 __del__ =
lambda self:
None
6850 Fragment_swigregister = _IMP_atom.Fragment_swigregister
6851 Fragment_swigregister(Fragment)
6853 def Fragment_get_is_setup(*args):
6855 get_is_setup(Model m, ParticleIndex pi) -> bool
6856 Fragment_get_is_setup(_ParticleAdaptor p) -> bool
6858 return _IMP_atom.Fragment_get_is_setup(*args)
6860 def Fragment_setup_particle(*args):
6862 setup_particle(Model m, ParticleIndex pi) -> Fragment
6863 setup_particle(_ParticleAdaptor decorator) -> Fragment
6864 setup_particle(Model m, ParticleIndex pi, Fragment other) -> Fragment
6865 setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
6866 setup_particle(Model m, ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
6867 Fragment_setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
6869 return _IMP_atom.Fragment_setup_particle(*args)
6872 """Proxy of C++ IMP::atom::StereochemistryPairFilter class"""
6873 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6876 """__init__(IMP::atom::StereochemistryPairFilter self) -> StereochemistryPairFilter"""
6877 this = _IMP_atom.new_StereochemistryPairFilter()
6879 self.this.append(this)
6883 def set_bonds(self, bonds):
6884 """set_bonds(StereochemistryPairFilter self, IMP::Particles const & bonds)"""
6885 return _IMP_atom.StereochemistryPairFilter_set_bonds(self, bonds)
6888 def set_angles(self, angles):
6889 """set_angles(StereochemistryPairFilter self, IMP::Particles const & angles)"""
6890 return _IMP_atom.StereochemistryPairFilter_set_angles(self, angles)
6893 def set_dihedrals(self, dihedrals):
6894 """set_dihedrals(StereochemistryPairFilter self, IMP::Particles const & dihedrals)"""
6895 return _IMP_atom.StereochemistryPairFilter_set_dihedrals(self, dihedrals)
6898 def do_get_inputs(self, m, pis):
6899 """do_get_inputs(StereochemistryPairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
6900 return _IMP_atom.StereochemistryPairFilter_do_get_inputs(self, m, pis)
6903 def get_value(self, *args):
6905 get_value(StereochemistryPairFilter self, IMP::ParticlePair const & a) -> int
6906 get_value(StereochemistryPairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
6908 return _IMP_atom.StereochemistryPairFilter_get_value(self, *args)
6911 def get_value_index(self, *args):
6913 get_value_index(StereochemistryPairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
6914 get_value_index(StereochemistryPairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
6916 return _IMP_atom.StereochemistryPairFilter_get_value_index(self, *args)
6919 def get_version_info(self):
6920 """get_version_info(StereochemistryPairFilter self) -> VersionInfo"""
6921 return _IMP_atom.StereochemistryPairFilter_get_version_info(self)
6925 """__str__(StereochemistryPairFilter self) -> std::string"""
6926 return _IMP_atom.StereochemistryPairFilter___str__(self)
6930 """__repr__(StereochemistryPairFilter self) -> std::string"""
6931 return _IMP_atom.StereochemistryPairFilter___repr__(self)
6936 return _object_cast_to_StereochemistryPairFilter(o)
6938 StereochemistryPairFilter_swigregister = _IMP_atom.StereochemistryPairFilter_swigregister
6939 StereochemistryPairFilter_swigregister(StereochemistryPairFilter)
6942 """Proxy of C++ IMP::atom::SoapPairFilter class"""
6943 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6945 def __init__(self, library):
6946 """__init__(IMP::atom::SoapPairFilter self, std::string library) -> SoapPairFilter"""
6947 this = _IMP_atom.new_SoapPairFilter(library)
6949 self.this.append(this)
6953 def do_get_inputs(self, m, pis):
6954 """do_get_inputs(SoapPairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
6955 return _IMP_atom.SoapPairFilter_do_get_inputs(self, m, pis)
6958 def get_value(self, *args):
6960 get_value(SoapPairFilter self, IMP::ParticlePair const & a) -> int
6961 get_value(SoapPairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
6963 return _IMP_atom.SoapPairFilter_get_value(self, *args)
6966 def get_value_index(self, *args):
6968 get_value_index(SoapPairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
6969 get_value_index(SoapPairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
6971 return _IMP_atom.SoapPairFilter_get_value_index(self, *args)
6974 def get_version_info(self):
6975 """get_version_info(SoapPairFilter self) -> VersionInfo"""
6976 return _IMP_atom.SoapPairFilter_get_version_info(self)
6980 """__str__(SoapPairFilter self) -> std::string"""
6981 return _IMP_atom.SoapPairFilter___str__(self)
6985 """__repr__(SoapPairFilter self) -> std::string"""
6986 return _IMP_atom.SoapPairFilter___repr__(self)
6991 return _object_cast_to_SoapPairFilter(o)
6993 SoapPairFilter_swigregister = _IMP_atom.SoapPairFilter_swigregister
6994 SoapPairFilter_swigregister(SoapPairFilter)
6997 """Proxy of C++ IMP::atom::Mass class"""
6998 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7001 """get_mass(Mass self) -> IMP::Float"""
7002 return _IMP_atom.Mass_get_mass(self)
7005 def set_mass(self, d):
7006 """set_mass(Mass self, IMP::Float d)"""
7007 return _IMP_atom.Mass_set_mass(self, d)
7010 def __init__(self, *args):
7012 __init__(IMP::atom::Mass self) -> Mass
7013 __init__(IMP::atom::Mass self, Model m, ParticleIndex id) -> Mass
7014 __init__(IMP::atom::Mass self, _ParticleAdaptor d) -> Mass
7016 this = _IMP_atom.new_Mass(*args)
7018 self.this.append(this)
7022 def get_is_setup(*args):
7024 get_is_setup(Model m, ParticleIndex pi) -> bool
7025 get_is_setup(_ParticleAdaptor p) -> bool
7027 return _IMP_atom.Mass_get_is_setup(*args)
7029 get_is_setup = staticmethod(get_is_setup)
7031 def show(self, *args):
7033 show(Mass self, _ostream out)
7036 return _IMP_atom.Mass_show(self, *args)
7039 def setup_particle(*args):
7041 setup_particle(Model m, ParticleIndex pi, IMP::Float mass) -> Mass
7042 setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
7043 setup_particle(Model m, ParticleIndex pi, Mass other) -> Mass
7044 setup_particle(_ParticleAdaptor decorator, Mass other) -> Mass
7046 return _IMP_atom.Mass_setup_particle(*args)
7048 setup_particle = staticmethod(setup_particle)
7051 """get_mass_key() -> FloatKey"""
7052 return _IMP_atom.Mass_get_mass_key()
7054 get_mass_key = staticmethod(get_mass_key)
7056 def add_attribute(self, *args):
7058 add_attribute(Mass self, FloatKey k, IMP::Float v, bool opt)
7059 add_attribute(Mass self, FloatKey a0, IMP::Float a1)
7060 add_attribute(Mass self, IntKey a0, IMP::Int a1)
7061 add_attribute(Mass self, FloatsKey a0, IMP::Floats a1)
7062 add_attribute(Mass self, IntsKey a0, IMP::Ints a1)
7063 add_attribute(Mass self, StringKey a0, IMP::String a1)
7064 add_attribute(Mass self, ParticleIndexKey a0, Particle a1)
7065 add_attribute(Mass self, ObjectKey a0, Object a1)
7067 return _IMP_atom.Mass_add_attribute(self, *args)
7070 def get_value(self, *args):
7072 get_value(Mass self, FloatKey a0) -> IMP::Float
7073 get_value(Mass self, IntKey a0) -> IMP::Int
7074 get_value(Mass self, FloatsKey a0) -> IMP::Floats
7075 get_value(Mass self, IntsKey a0) -> IMP::Ints
7076 get_value(Mass self, StringKey a0) -> IMP::String
7077 get_value(Mass self, ParticleIndexKey a0) -> Particle
7078 get_value(Mass self, ObjectKey a0) -> Object
7080 return _IMP_atom.Mass_get_value(self, *args)
7083 def set_value(self, *args):
7085 set_value(Mass self, FloatKey a0, IMP::Float a1)
7086 set_value(Mass self, IntKey a0, IMP::Int a1)
7087 set_value(Mass self, FloatsKey a0, IMP::Floats a1)
7088 set_value(Mass self, IntsKey a0, IMP::Ints a1)
7089 set_value(Mass self, StringKey a0, IMP::String a1)
7090 set_value(Mass self, ParticleIndexKey a0, Particle a1)
7091 set_value(Mass self, ObjectKey a0, Object a1)
7093 return _IMP_atom.Mass_set_value(self, *args)
7096 def remove_attribute(self, *args):
7098 remove_attribute(Mass self, FloatKey a0)
7099 remove_attribute(Mass self, IntKey a0)
7100 remove_attribute(Mass self, FloatsKey a0)
7101 remove_attribute(Mass self, IntsKey a0)
7102 remove_attribute(Mass self, StringKey a0)
7103 remove_attribute(Mass self, ParticleIndexKey a0)
7104 remove_attribute(Mass self, ObjectKey a0)
7106 return _IMP_atom.Mass_remove_attribute(self, *args)
7109 def has_attribute(self, *args):
7111 has_attribute(Mass self, FloatKey a0) -> bool
7112 has_attribute(Mass self, IntKey a0) -> bool
7113 has_attribute(Mass self, FloatsKey a0) -> bool
7114 has_attribute(Mass self, IntsKey a0) -> bool
7115 has_attribute(Mass self, StringKey a0) -> bool
7116 has_attribute(Mass self, ParticleIndexKey a0) -> bool
7117 has_attribute(Mass self, ObjectKey a0) -> bool
7119 return _IMP_atom.Mass_has_attribute(self, *args)
7122 def get_derivative(self, a0):
7123 """get_derivative(Mass self, FloatKey a0) -> double"""
7124 return _IMP_atom.Mass_get_derivative(self, a0)
7128 """get_name(Mass self) -> std::string"""
7129 return _IMP_atom.Mass_get_name(self)
7132 def clear_caches(self):
7133 """clear_caches(Mass self)"""
7134 return _IMP_atom.Mass_clear_caches(self)
7137 def set_name(self, a0):
7138 """set_name(Mass self, std::string a0)"""
7139 return _IMP_atom.Mass_set_name(self, a0)
7143 """set_check_level(Mass self, IMP::CheckLevel a0)"""
7144 return _IMP_atom.Mass_set_check_level(self, a0)
7147 def add_to_derivative(self, a0, a1, a2):
7148 """add_to_derivative(Mass self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7149 return _IMP_atom.Mass_add_to_derivative(self, a0, a1, a2)
7152 def set_is_optimized(self, a0, a1):
7153 """set_is_optimized(Mass self, FloatKey a0, bool a1)"""
7154 return _IMP_atom.Mass_set_is_optimized(self, a0, a1)
7157 def get_is_optimized(self, a0):
7158 """get_is_optimized(Mass self, FloatKey a0) -> bool"""
7159 return _IMP_atom.Mass_get_is_optimized(self, a0)
7163 """get_check_level(Mass self) -> IMP::CheckLevel"""
7164 return _IMP_atom.Mass_get_check_level(self)
7167 def __eq__(self, *args):
7169 __eq__(Mass self, Mass o) -> bool
7170 __eq__(Mass self, Particle d) -> bool
7172 return _IMP_atom.Mass___eq__(self, *args)
7175 def __ne__(self, *args):
7177 __ne__(Mass self, Mass o) -> bool
7178 __ne__(Mass self, Particle d) -> bool
7180 return _IMP_atom.Mass___ne__(self, *args)
7183 def __le__(self, *args):
7185 __le__(Mass self, Mass o) -> bool
7186 __le__(Mass self, Particle d) -> bool
7188 return _IMP_atom.Mass___le__(self, *args)
7191 def __lt__(self, *args):
7193 __lt__(Mass self, Mass o) -> bool
7194 __lt__(Mass self, Particle d) -> bool
7196 return _IMP_atom.Mass___lt__(self, *args)
7199 def __ge__(self, *args):
7201 __ge__(Mass self, Mass o) -> bool
7202 __ge__(Mass self, Particle d) -> bool
7204 return _IMP_atom.Mass___ge__(self, *args)
7207 def __gt__(self, *args):
7209 __gt__(Mass self, Mass o) -> bool
7210 __gt__(Mass self, Particle d) -> bool
7212 return _IMP_atom.Mass___gt__(self, *args)
7216 """__hash__(Mass self) -> std::size_t"""
7217 return _IMP_atom.Mass___hash__(self)
7221 """__str__(Mass self) -> std::string"""
7222 return _IMP_atom.Mass___str__(self)
7226 """__repr__(Mass self) -> std::string"""
7227 return _IMP_atom.Mass___repr__(self)
7229 __swig_destroy__ = _IMP_atom.delete_Mass
7230 __del__ =
lambda self:
None
7231 Mass_swigregister = _IMP_atom.Mass_swigregister
7232 Mass_swigregister(Mass)
7234 def Mass_get_is_setup(*args):
7236 get_is_setup(Model m, ParticleIndex pi) -> bool
7237 Mass_get_is_setup(_ParticleAdaptor p) -> bool
7239 return _IMP_atom.Mass_get_is_setup(*args)
7241 def Mass_setup_particle(*args):
7243 setup_particle(Model m, ParticleIndex pi, IMP::Float mass) -> Mass
7244 setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
7245 setup_particle(Model m, ParticleIndex pi, Mass other) -> Mass
7246 Mass_setup_particle(_ParticleAdaptor decorator, Mass other) -> Mass
7248 return _IMP_atom.Mass_setup_particle(*args)
7250 def Mass_get_mass_key():
7251 """Mass_get_mass_key() -> FloatKey"""
7252 return _IMP_atom.Mass_get_mass_key()
7255 """Proxy of C++ IMP::atom::BondedPairFilter class"""
7256 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7259 """__init__(IMP::atom::BondedPairFilter self) -> BondedPairFilter"""
7260 this = _IMP_atom.new_BondedPairFilter()
7262 self.this.append(this)
7266 def do_get_inputs(self, m, pis):
7267 """do_get_inputs(BondedPairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7268 return _IMP_atom.BondedPairFilter_do_get_inputs(self, m, pis)
7271 def get_value(self, *args):
7273 get_value(BondedPairFilter self, IMP::ParticlePair const & a) -> int
7274 get_value(BondedPairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
7276 return _IMP_atom.BondedPairFilter_get_value(self, *args)
7279 def get_value_index(self, *args):
7281 get_value_index(BondedPairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
7282 get_value_index(BondedPairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
7284 return _IMP_atom.BondedPairFilter_get_value_index(self, *args)
7287 def get_version_info(self):
7288 """get_version_info(BondedPairFilter self) -> VersionInfo"""
7289 return _IMP_atom.BondedPairFilter_get_version_info(self)
7293 """__str__(BondedPairFilter self) -> std::string"""
7294 return _IMP_atom.BondedPairFilter___str__(self)
7298 """__repr__(BondedPairFilter self) -> std::string"""
7299 return _IMP_atom.BondedPairFilter___repr__(self)
7304 return _object_cast_to_BondedPairFilter(o)
7306 BondedPairFilter_swigregister = _IMP_atom.BondedPairFilter_swigregister
7307 BondedPairFilter_swigregister(BondedPairFilter)
7310 """Proxy of C++ IMP::atom::Mol2Selector class"""
7311 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7313 def __init__(self, *args, **kwargs):
7314 raise AttributeError(
"No constructor defined - class is abstract")
7316 def get_is_selected(self, atom_line):
7317 """get_is_selected(Mol2Selector self, std::string const & atom_line) -> bool"""
7318 return _IMP_atom.Mol2Selector_get_is_selected(self, atom_line)
7320 __swig_destroy__ = _IMP_atom.delete_Mol2Selector
7321 __del__ =
lambda self:
None
7324 """__str__(Mol2Selector self) -> std::string"""
7325 return _IMP_atom.Mol2Selector___str__(self)
7329 """__repr__(Mol2Selector self) -> std::string"""
7330 return _IMP_atom.Mol2Selector___repr__(self)
7335 return _object_cast_to_Mol2Selector(o)
7337 Mol2Selector_swigregister = _IMP_atom.Mol2Selector_swigregister
7338 Mol2Selector_swigregister(Mol2Selector)
7340 class AllMol2Selector(Mol2Selector):
7341 """Proxy of C++ IMP::atom::AllMol2Selector class"""
7342 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7345 """__str__(AllMol2Selector self) -> std::string"""
7346 return _IMP_atom.AllMol2Selector___str__(self)
7350 """__repr__(AllMol2Selector self) -> std::string"""
7351 return _IMP_atom.AllMol2Selector___repr__(self)
7356 return _object_cast_to_AllMol2Selector(o)
7360 """__init__(IMP::atom::AllMol2Selector self) -> AllMol2Selector"""
7361 this = _IMP_atom.new_AllMol2Selector()
7363 self.this.append(this)
7366 __swig_destroy__ = _IMP_atom.delete_AllMol2Selector
7367 __del__ =
lambda self:
None
7368 AllMol2Selector_swigregister = _IMP_atom.AllMol2Selector_swigregister
7369 AllMol2Selector_swigregister(AllMol2Selector)
7371 class NonHydrogenMol2Selector(Mol2Selector):
7372 """Proxy of C++ IMP::atom::NonHydrogenMol2Selector class"""
7373 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7376 """__str__(NonHydrogenMol2Selector self) -> std::string"""
7377 return _IMP_atom.NonHydrogenMol2Selector___str__(self)
7381 """__repr__(NonHydrogenMol2Selector self) -> std::string"""
7382 return _IMP_atom.NonHydrogenMol2Selector___repr__(self)
7387 return _object_cast_to_NonHydrogenMol2Selector(o)
7391 """__init__(IMP::atom::NonHydrogenMol2Selector self) -> NonHydrogenMol2Selector"""
7392 this = _IMP_atom.new_NonHydrogenMol2Selector()
7394 self.this.append(this)
7397 __swig_destroy__ = _IMP_atom.delete_NonHydrogenMol2Selector
7398 __del__ =
lambda self:
None
7399 NonHydrogenMol2Selector_swigregister = _IMP_atom.NonHydrogenMol2Selector_swigregister
7400 NonHydrogenMol2Selector_swigregister(NonHydrogenMol2Selector)
7403 def read_mol2(mol2_file, model, mol2sel=None):
7405 read_mol2(TextInput mol2_file, Model model, Mol2Selector mol2sel=None) -> Hierarchy
7406 read_mol2(TextInput mol2_file, Model model) -> Hierarchy
7408 return _IMP_atom.read_mol2(mol2_file, model, mol2sel)
7411 """write_mol2(Hierarchy rhd, TextOutput file_name)"""
7412 return _IMP_atom.write_mol2(rhd, file_name)
7414 """Proxy of C++ IMP::atom::SecondaryStructureResidue class"""
7415 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7417 def __init__(self, *args):
7419 __init__(IMP::atom::SecondaryStructureResidue self) -> SecondaryStructureResidue
7420 __init__(IMP::atom::SecondaryStructureResidue self, Model m, ParticleIndex id) -> SecondaryStructureResidue
7421 __init__(IMP::atom::SecondaryStructureResidue self, _ParticleAdaptor d) -> SecondaryStructureResidue
7423 this = _IMP_atom.new_SecondaryStructureResidue(*args)
7425 self.this.append(this)
7429 def show(self, *args):
7431 show(SecondaryStructureResidue self, _ostream out)
7432 show(SecondaryStructureResidue self)
7434 return _IMP_atom.SecondaryStructureResidue_show(self, *args)
7437 def setup_particle(*args):
7439 setup_particle(Model m, ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7440 setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7441 setup_particle(Particle res_p) -> SecondaryStructureResidue
7443 return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
7445 setup_particle = staticmethod(setup_particle)
7447 def get_is_setup(*args):
7449 get_is_setup(_ParticleAdaptor p) -> bool
7450 get_is_setup(Model m, ParticleIndex pi) -> bool
7452 return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
7454 get_is_setup = staticmethod(get_is_setup)
7456 def get_particle(self):
7457 """get_particle(SecondaryStructureResidue self) -> Particle"""
7458 return _IMP_atom.SecondaryStructureResidue_get_particle(self)
7461 def get_all_probabilities(self):
7462 """get_all_probabilities(SecondaryStructureResidue self) -> IMP::Floats"""
7463 return _IMP_atom.SecondaryStructureResidue_get_all_probabilities(self)
7466 def get_prob_helix(self):
7467 """get_prob_helix(SecondaryStructureResidue self) -> IMP::Float"""
7468 return _IMP_atom.SecondaryStructureResidue_get_prob_helix(self)
7471 def set_prob_helix(self, t):
7472 """set_prob_helix(SecondaryStructureResidue self, IMP::Float t)"""
7473 return _IMP_atom.SecondaryStructureResidue_set_prob_helix(self, t)
7476 def get_prob_strand(self):
7477 """get_prob_strand(SecondaryStructureResidue self) -> IMP::Float"""
7478 return _IMP_atom.SecondaryStructureResidue_get_prob_strand(self)
7481 def set_prob_strand(self, t):
7482 """set_prob_strand(SecondaryStructureResidue self, IMP::Float t)"""
7483 return _IMP_atom.SecondaryStructureResidue_set_prob_strand(self, t)
7486 def get_prob_coil(self):
7487 """get_prob_coil(SecondaryStructureResidue self) -> IMP::Float"""
7488 return _IMP_atom.SecondaryStructureResidue_get_prob_coil(self)
7491 def set_prob_coil(self, t):
7492 """set_prob_coil(SecondaryStructureResidue self, IMP::Float t)"""
7493 return _IMP_atom.SecondaryStructureResidue_set_prob_coil(self, t)
7496 def get_prob_helix_key():
7497 """get_prob_helix_key() -> FloatKey"""
7498 return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
7500 get_prob_helix_key = staticmethod(get_prob_helix_key)
7502 def get_prob_strand_key():
7503 """get_prob_strand_key() -> FloatKey"""
7504 return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
7506 get_prob_strand_key = staticmethod(get_prob_strand_key)
7508 def get_prob_coil_key():
7509 """get_prob_coil_key() -> FloatKey"""
7510 return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
7512 get_prob_coil_key = staticmethod(get_prob_coil_key)
7514 def add_attribute(self, *args):
7516 add_attribute(SecondaryStructureResidue self, FloatKey k, IMP::Float v, bool opt)
7517 add_attribute(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
7518 add_attribute(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
7519 add_attribute(SecondaryStructureResidue self, FloatsKey a0, IMP::Floats a1)
7520 add_attribute(SecondaryStructureResidue self, IntsKey a0, IMP::Ints a1)
7521 add_attribute(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
7522 add_attribute(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
7523 add_attribute(SecondaryStructureResidue self, ObjectKey a0, Object a1)
7525 return _IMP_atom.SecondaryStructureResidue_add_attribute(self, *args)
7528 def get_value(self, *args):
7530 get_value(SecondaryStructureResidue self, FloatKey a0) -> IMP::Float
7531 get_value(SecondaryStructureResidue self, IntKey a0) -> IMP::Int
7532 get_value(SecondaryStructureResidue self, FloatsKey a0) -> IMP::Floats
7533 get_value(SecondaryStructureResidue self, IntsKey a0) -> IMP::Ints
7534 get_value(SecondaryStructureResidue self, StringKey a0) -> IMP::String
7535 get_value(SecondaryStructureResidue self, ParticleIndexKey a0) -> Particle
7536 get_value(SecondaryStructureResidue self, ObjectKey a0) -> Object
7538 return _IMP_atom.SecondaryStructureResidue_get_value(self, *args)
7541 def set_value(self, *args):
7543 set_value(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
7544 set_value(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
7545 set_value(SecondaryStructureResidue self, FloatsKey a0, IMP::Floats a1)
7546 set_value(SecondaryStructureResidue self, IntsKey a0, IMP::Ints a1)
7547 set_value(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
7548 set_value(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
7549 set_value(SecondaryStructureResidue self, ObjectKey a0, Object a1)
7551 return _IMP_atom.SecondaryStructureResidue_set_value(self, *args)
7554 def remove_attribute(self, *args):
7556 remove_attribute(SecondaryStructureResidue self, FloatKey a0)
7557 remove_attribute(SecondaryStructureResidue self, IntKey a0)
7558 remove_attribute(SecondaryStructureResidue self, FloatsKey a0)
7559 remove_attribute(SecondaryStructureResidue self, IntsKey a0)
7560 remove_attribute(SecondaryStructureResidue self, StringKey a0)
7561 remove_attribute(SecondaryStructureResidue self, ParticleIndexKey a0)
7562 remove_attribute(SecondaryStructureResidue self, ObjectKey a0)
7564 return _IMP_atom.SecondaryStructureResidue_remove_attribute(self, *args)
7567 def has_attribute(self, *args):
7569 has_attribute(SecondaryStructureResidue self, FloatKey a0) -> bool
7570 has_attribute(SecondaryStructureResidue self, IntKey a0) -> bool
7571 has_attribute(SecondaryStructureResidue self, FloatsKey a0) -> bool
7572 has_attribute(SecondaryStructureResidue self, IntsKey a0) -> bool
7573 has_attribute(SecondaryStructureResidue self, StringKey a0) -> bool
7574 has_attribute(SecondaryStructureResidue self, ParticleIndexKey a0) -> bool
7575 has_attribute(SecondaryStructureResidue self, ObjectKey a0) -> bool
7577 return _IMP_atom.SecondaryStructureResidue_has_attribute(self, *args)
7580 def get_derivative(self, a0):
7581 """get_derivative(SecondaryStructureResidue self, FloatKey a0) -> double"""
7582 return _IMP_atom.SecondaryStructureResidue_get_derivative(self, a0)
7586 """get_name(SecondaryStructureResidue self) -> std::string"""
7587 return _IMP_atom.SecondaryStructureResidue_get_name(self)
7590 def clear_caches(self):
7591 """clear_caches(SecondaryStructureResidue self)"""
7592 return _IMP_atom.SecondaryStructureResidue_clear_caches(self)
7595 def set_name(self, a0):
7596 """set_name(SecondaryStructureResidue self, std::string a0)"""
7597 return _IMP_atom.SecondaryStructureResidue_set_name(self, a0)
7601 """set_check_level(SecondaryStructureResidue self, IMP::CheckLevel a0)"""
7602 return _IMP_atom.SecondaryStructureResidue_set_check_level(self, a0)
7605 def add_to_derivative(self, a0, a1, a2):
7606 """add_to_derivative(SecondaryStructureResidue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7607 return _IMP_atom.SecondaryStructureResidue_add_to_derivative(self, a0, a1, a2)
7610 def set_is_optimized(self, a0, a1):
7611 """set_is_optimized(SecondaryStructureResidue self, FloatKey a0, bool a1)"""
7612 return _IMP_atom.SecondaryStructureResidue_set_is_optimized(self, a0, a1)
7615 def get_is_optimized(self, a0):
7616 """get_is_optimized(SecondaryStructureResidue self, FloatKey a0) -> bool"""
7617 return _IMP_atom.SecondaryStructureResidue_get_is_optimized(self, a0)
7621 """get_check_level(SecondaryStructureResidue self) -> IMP::CheckLevel"""
7622 return _IMP_atom.SecondaryStructureResidue_get_check_level(self)
7625 def __eq__(self, *args):
7627 __eq__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7628 __eq__(SecondaryStructureResidue self, Particle d) -> bool
7630 return _IMP_atom.SecondaryStructureResidue___eq__(self, *args)
7633 def __ne__(self, *args):
7635 __ne__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7636 __ne__(SecondaryStructureResidue self, Particle d) -> bool
7638 return _IMP_atom.SecondaryStructureResidue___ne__(self, *args)
7641 def __le__(self, *args):
7643 __le__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7644 __le__(SecondaryStructureResidue self, Particle d) -> bool
7646 return _IMP_atom.SecondaryStructureResidue___le__(self, *args)
7649 def __lt__(self, *args):
7651 __lt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7652 __lt__(SecondaryStructureResidue self, Particle d) -> bool
7654 return _IMP_atom.SecondaryStructureResidue___lt__(self, *args)
7657 def __ge__(self, *args):
7659 __ge__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7660 __ge__(SecondaryStructureResidue self, Particle d) -> bool
7662 return _IMP_atom.SecondaryStructureResidue___ge__(self, *args)
7665 def __gt__(self, *args):
7667 __gt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7668 __gt__(SecondaryStructureResidue self, Particle d) -> bool
7670 return _IMP_atom.SecondaryStructureResidue___gt__(self, *args)
7674 """__hash__(SecondaryStructureResidue self) -> std::size_t"""
7675 return _IMP_atom.SecondaryStructureResidue___hash__(self)
7679 """__str__(SecondaryStructureResidue self) -> std::string"""
7680 return _IMP_atom.SecondaryStructureResidue___str__(self)
7684 """__repr__(SecondaryStructureResidue self) -> std::string"""
7685 return _IMP_atom.SecondaryStructureResidue___repr__(self)
7687 __swig_destroy__ = _IMP_atom.delete_SecondaryStructureResidue
7688 __del__ =
lambda self:
None
7689 SecondaryStructureResidue_swigregister = _IMP_atom.SecondaryStructureResidue_swigregister
7690 SecondaryStructureResidue_swigregister(SecondaryStructureResidue)
7692 def SecondaryStructureResidue_setup_particle(*args):
7694 setup_particle(Model m, ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7695 setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7696 SecondaryStructureResidue_setup_particle(Particle res_p) -> SecondaryStructureResidue
7698 return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
7700 def SecondaryStructureResidue_get_is_setup(*args):
7702 get_is_setup(_ParticleAdaptor p) -> bool
7703 SecondaryStructureResidue_get_is_setup(Model m, ParticleIndex pi) -> bool
7705 return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
7707 def SecondaryStructureResidue_get_prob_helix_key():
7708 """SecondaryStructureResidue_get_prob_helix_key() -> FloatKey"""
7709 return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
7711 def SecondaryStructureResidue_get_prob_strand_key():
7712 """SecondaryStructureResidue_get_prob_strand_key() -> FloatKey"""
7713 return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
7715 def SecondaryStructureResidue_get_prob_coil_key():
7716 """SecondaryStructureResidue_get_prob_coil_key() -> FloatKey"""
7717 return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
7722 setup_coarse_secondary_structure_residue(IMP::Particles const & ssr_ps, Model mdl, bool winner_takes_all_per_res=False) -> SecondaryStructureResidue
7723 setup_coarse_secondary_structure_residue(IMP::Particles const & ssr_ps, Model mdl) -> SecondaryStructureResidue
7725 return _IMP_atom.setup_coarse_secondary_structure_residue(ssr_ps, mdl, winner_takes_all_per_res)
7729 setup_coarse_secondary_structure_residues(IMP::Particles const & ssr_ps, Model mdl, int coarse_factor, int start_res_num, bool winner_takes_all_per_res=False) -> IMP::atom::SecondaryStructureResidues
7730 setup_coarse_secondary_structure_residues(IMP::Particles const & ssr_ps, Model mdl, int coarse_factor, int start_res_num) -> IMP::atom::SecondaryStructureResidues
7732 return _IMP_atom.setup_coarse_secondary_structure_residues(ssr_ps, mdl, coarse_factor, start_res_num, winner_takes_all_per_res)
7735 """get_secondary_structure_match_score(SecondaryStructureResidue ssr1, SecondaryStructureResidue ssr2) -> IMP::Float"""
7736 return _IMP_atom.get_secondary_structure_match_score(ssr1, ssr2)
7738 def read_psipred(*args):
7740 read_psipred(TextInput inf, Model mdl) -> IMP::atom::SecondaryStructureResidues
7741 read_psipred(TextInput inf, IMP::Particles ps) -> IMP::atom::SecondaryStructureResidues
7743 return _IMP_atom.read_psipred(*args)
7745 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> class"""
7746 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7747 __repr__ = _swig_repr
7749 def __init__(self, *args):
7751 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0, std::string name) -> _ADopeBase
7752 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0) -> _ADopeBase
7754 this = _IMP_atom.new__ADopeBase(*args)
7756 self.this.append(this)
7760 def do_get_inputs(self, m, pis):
7761 """do_get_inputs(_ADopeBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7762 return _IMP_atom._ADopeBase_do_get_inputs(self, m, pis)
7765 def get_score_functor(self):
7766 """get_score_functor(_ADopeBase self) -> Dope"""
7767 return _IMP_atom._ADopeBase_get_score_functor(self)
7770 def get_version_info(self):
7771 """get_version_info(_ADopeBase self) -> VersionInfo"""
7772 return _IMP_atom._ADopeBase_get_version_info(self)
7774 _ADopeBase_swigregister = _IMP_atom._ADopeBase_swigregister
7775 _ADopeBase_swigregister(_ADopeBase)
7778 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::DopeType,false,true,false)>)> class"""
7779 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7780 __repr__ = _swig_repr
7782 def __init__(self, *args):
7784 __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, std::string name) -> _BDopeBase
7785 __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
7787 this = _IMP_atom.new__BDopeBase(*args)
7789 self.this.append(this)
7793 def do_get_inputs(self, m, pis):
7794 """do_get_inputs(_BDopeBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7795 return _IMP_atom._BDopeBase_do_get_inputs(self, m, pis)
7798 def get_score_functor(self):
7799 """get_score_functor(_BDopeBase self) -> _DopeBase"""
7800 return _IMP_atom._BDopeBase_get_score_functor(self)
7803 def get_version_info(self):
7804 """get_version_info(_BDopeBase self) -> VersionInfo"""
7805 return _IMP_atom._BDopeBase_get_version_info(self)
7807 _BDopeBase_swigregister = _IMP_atom._BDopeBase_swigregister
7808 _BDopeBase_swigregister(_BDopeBase)
7811 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::LoopStatistical)> class"""
7812 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7813 __repr__ = _swig_repr
7815 def __init__(self, *args):
7817 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::LoopStatistical)> self, LoopStatistical t0, std::string name) -> _ALoopStatisticalBase
7818 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::LoopStatistical)> self, LoopStatistical t0) -> _ALoopStatisticalBase
7820 this = _IMP_atom.new__ALoopStatisticalBase(*args)
7822 self.this.append(this)
7826 def do_get_inputs(self, m, pis):
7827 """do_get_inputs(_ALoopStatisticalBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7828 return _IMP_atom._ALoopStatisticalBase_do_get_inputs(self, m, pis)
7831 def get_score_functor(self):
7832 """get_score_functor(_ALoopStatisticalBase self) -> LoopStatistical"""
7833 return _IMP_atom._ALoopStatisticalBase_get_score_functor(self)
7836 def get_version_info(self):
7837 """get_version_info(_ALoopStatisticalBase self) -> VersionInfo"""
7838 return _IMP_atom._ALoopStatisticalBase_get_version_info(self)
7840 _ALoopStatisticalBase_swigregister = _IMP_atom._ALoopStatisticalBase_swigregister
7841 _ALoopStatisticalBase_swigregister(_ALoopStatisticalBase)
7844 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::LoopStatisticalType,false,true,false)>)> class"""
7845 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7846 __repr__ = _swig_repr
7848 def __init__(self, *args):
7850 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::LoopStatisticalType,false,true,false)>)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::Statistical< IMP::atom::LoopStatisticalType,false,true,false > >::DistanceScore const & t0, std::string name) -> _BLoopStatisticalBase
7851 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::LoopStatisticalType,false,true,false)>)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::Statistical< IMP::atom::LoopStatisticalType,false,true,false > >::DistanceScore const & t0) -> _BLoopStatisticalBase
7853 this = _IMP_atom.new__BLoopStatisticalBase(*args)
7855 self.this.append(this)
7859 def do_get_inputs(self, m, pis):
7860 """do_get_inputs(_BLoopStatisticalBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7861 return _IMP_atom._BLoopStatisticalBase_do_get_inputs(self, m, pis)
7864 def get_score_functor(self):
7865 """get_score_functor(_BLoopStatisticalBase self) -> _LoopStatisticalBase"""
7866 return _IMP_atom._BLoopStatisticalBase_get_score_functor(self)
7869 def get_version_info(self):
7870 """get_version_info(_BLoopStatisticalBase self) -> VersionInfo"""
7871 return _IMP_atom._BLoopStatisticalBase_get_version_info(self)
7873 _BLoopStatisticalBase_swigregister = _IMP_atom._BLoopStatisticalBase_swigregister
7874 _BLoopStatisticalBase_swigregister(_BLoopStatisticalBase)
7877 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> class"""
7878 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7879 __repr__ = _swig_repr
7881 def __init__(self, *args):
7883 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::OrientedSoap >::DistanceScore const & t0, std::string name) -> _OrientedSoapBase
7884 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::OrientedSoap)> self, IMP::score_functor::DistancePairScore< IMP::score_functor::OrientedSoap >::DistanceScore const & t0) -> _OrientedSoapBase
7886 this = _IMP_atom.new__OrientedSoapBase(*args)
7888 self.this.append(this)
7892 def do_get_inputs(self, m, pis):
7893 """do_get_inputs(_OrientedSoapBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7894 return _IMP_atom._OrientedSoapBase_do_get_inputs(self, m, pis)
7897 def get_score_functor(self):
7898 """get_score_functor(_OrientedSoapBase self) -> IMP::score_functor::OrientedSoap &"""
7899 return _IMP_atom._OrientedSoapBase_get_score_functor(self)
7902 def get_version_info(self):
7903 """get_version_info(_OrientedSoapBase self) -> VersionInfo"""
7904 return _IMP_atom._OrientedSoapBase_get_version_info(self)
7906 _OrientedSoapBase_swigregister = _IMP_atom._OrientedSoapBase_swigregister
7907 _OrientedSoapBase_swigregister(_OrientedSoapBase)
7910 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::ProteinLigandType,true,false)>)> class"""
7911 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7912 __repr__ = _swig_repr
7914 def __init__(self, *args):
7916 __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, std::string name) -> _SPSFTB
7917 __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
7919 this = _IMP_atom.new__SPSFTB(*args)
7921 self.this.append(this)
7925 def do_get_inputs(self, m, pis):
7926 """do_get_inputs(_SPSFTB self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7927 return _IMP_atom._SPSFTB_do_get_inputs(self, m, pis)
7930 def get_score_functor(self):
7931 """get_score_functor(_SPSFTB self) -> IMP::score_functor::Statistical< IMP::atom::ProteinLigandType,true,false,false > &"""
7932 return _IMP_atom._SPSFTB_get_score_functor(self)
7935 def get_version_info(self):
7936 """get_version_info(_SPSFTB self) -> VersionInfo"""
7937 return _IMP_atom._SPSFTB_get_version_info(self)
7939 _SPSFTB_swigregister = _IMP_atom._SPSFTB_swigregister
7940 _SPSFTB_swigregister(_SPSFTB)
7942 class _SPSTF(_SPSFTB):
7943 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> class"""
7944 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7945 __repr__ = _swig_repr
7947 def __init__(self, *args):
7949 __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file) -> _SPSTF
7950 __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSTF
7952 this = _IMP_atom.new__SPSTF(*args)
7954 self.this.append(this)
7957 __swig_destroy__ = _IMP_atom.delete__SPSTF
7958 __del__ =
lambda self:
None
7959 _SPSTF_swigregister = _IMP_atom._SPSTF_swigregister
7960 _SPSTF_swigregister(_SPSTF)
7962 class _SPSFT(_BDopeBase):
7963 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> class"""
7964 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7965 __repr__ = _swig_repr
7967 def __init__(self, *args):
7969 __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file) -> _SPSFT
7970 __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSFT
7972 this = _IMP_atom.new__SPSFT(*args)
7974 self.this.append(this)
7977 __swig_destroy__ = _IMP_atom.delete__SPSFT
7978 __del__ =
lambda self:
None
7979 _SPSFT_swigregister = _IMP_atom._SPSFT_swigregister
7980 _SPSFT_swigregister(_SPSFT)
7982 class _SPSFTL(_BLoopStatisticalBase):
7983 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::LoopStatisticalType,false,true)> class"""
7984 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7985 __repr__ = _swig_repr
7987 def __init__(self, *args):
7989 __init__(IMP::core::StatisticalPairScore<(IMP::atom::LoopStatisticalType,false,true)> self, IntKey k, double threshold, TextInput data_file) -> _SPSFTL
7990 __init__(IMP::core::StatisticalPairScore<(IMP::atom::LoopStatisticalType,false,true)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSFTL
7992 this = _IMP_atom.new__SPSFTL(*args)
7994 self.this.append(this)
7997 __swig_destroy__ = _IMP_atom.delete__SPSFTL
7998 __del__ =
lambda self:
None
7999 _SPSFTL_swigregister = _IMP_atom._SPSFTL_swigregister
8000 _SPSFTL_swigregister(_SPSFTL)
8002 class ProteinLigandAtomPairScore(_SPSTF):
8003 """Proxy of C++ IMP::atom::ProteinLigandAtomPairScore class"""
8004 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8006 def __init__(self, *args):
8008 __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold) -> ProteinLigandAtomPairScore
8009 __init__(IMP::atom::ProteinLigandAtomPairScore self) -> ProteinLigandAtomPairScore
8010 __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold, TextInput data_file) -> ProteinLigandAtomPairScore
8012 this = _IMP_atom.new_ProteinLigandAtomPairScore(*args)
8014 self.this.append(this)
8018 def get_maximum_distance(self):
8019 """get_maximum_distance(ProteinLigandAtomPairScore self) -> double"""
8020 return _IMP_atom.ProteinLigandAtomPairScore_get_maximum_distance(self)
8024 """__str__(ProteinLigandAtomPairScore self) -> std::string"""
8025 return _IMP_atom.ProteinLigandAtomPairScore___str__(self)
8029 """__repr__(ProteinLigandAtomPairScore self) -> std::string"""
8030 return _IMP_atom.ProteinLigandAtomPairScore___repr__(self)
8035 return _object_cast_to_ProteinLigandAtomPairScore(o)
8037 __swig_destroy__ = _IMP_atom.delete_ProteinLigandAtomPairScore
8038 __del__ =
lambda self:
None
8039 ProteinLigandAtomPairScore_swigregister = _IMP_atom.ProteinLigandAtomPairScore_swigregister
8040 ProteinLigandAtomPairScore_swigregister(ProteinLigandAtomPairScore)
8043 """Proxy of C++ IMP::atom::ProteinLigandRestraint class"""
8044 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8046 def __init__(self, *args):
8048 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold) -> ProteinLigandRestraint
8049 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand) -> ProteinLigandRestraint
8050 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold, TextInput data_file) -> ProteinLigandRestraint
8052 this = _IMP_atom.new_ProteinLigandRestraint(*args)
8054 self.this.append(this)
8059 """__str__(ProteinLigandRestraint self) -> std::string"""
8060 return _IMP_atom.ProteinLigandRestraint___str__(self)
8064 """__repr__(ProteinLigandRestraint self) -> std::string"""
8065 return _IMP_atom.ProteinLigandRestraint___repr__(self)
8070 return _object_cast_to_ProteinLigandRestraint(o)
8072 __swig_destroy__ = _IMP_atom.delete_ProteinLigandRestraint
8073 __del__ =
lambda self:
None
8074 ProteinLigandRestraint_swigregister = _IMP_atom.ProteinLigandRestraint_swigregister
8075 ProteinLigandRestraint_swigregister(ProteinLigandRestraint)
8079 """add_protein_ligand_score_data(Hierarchy h)"""
8080 return _IMP_atom.add_protein_ligand_score_data(h)
8081 class AtomType(IMP._Value):
8082 """Proxy of C++ IMP::Key<(8974343)> class"""
8083 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8085 def __init__(self, *args):
8087 __init__(IMP::Key<(8974343)> self) -> AtomType
8088 __init__(IMP::Key<(8974343)> self, std::string const & c, bool is_implicit_add_permitted=True) -> AtomType
8089 __init__(IMP::Key<(8974343)> self, std::string const & c) -> AtomType
8090 __init__(IMP::Key<(8974343)> self, unsigned int i) -> AtomType
8092 this = _IMP_atom.new_AtomType(*args)
8094 self.this.append(this)
8099 """add_key(std::string sc) -> unsigned int"""
8100 return _IMP_atom.AtomType_add_key(sc)
8102 add_key = staticmethod(add_key)
8104 def get_key_exists(sc):
8105 """get_key_exists(std::string sc) -> bool"""
8106 return _IMP_atom.AtomType_get_key_exists(sc)
8108 get_key_exists = staticmethod(get_key_exists)
8110 def get_string(self):
8111 """get_string(AtomType self) -> std::string const"""
8112 return _IMP_atom.AtomType_get_string(self)
8115 def __cmp__(self, o):
8116 """__cmp__(AtomType self, AtomType o) -> int"""
8117 return _IMP_atom.AtomType___cmp__(self, o)
8120 def __eq__(self, o):
8121 """__eq__(AtomType self, AtomType o) -> bool"""
8122 return _IMP_atom.AtomType___eq__(self, o)
8125 def __ne__(self, o):
8126 """__ne__(AtomType self, AtomType o) -> bool"""
8127 return _IMP_atom.AtomType___ne__(self, o)
8130 def __lt__(self, o):
8131 """__lt__(AtomType self, AtomType o) -> bool"""
8132 return _IMP_atom.AtomType___lt__(self, o)
8135 def __gt__(self, o):
8136 """__gt__(AtomType self, AtomType o) -> bool"""
8137 return _IMP_atom.AtomType___gt__(self, o)
8140 def __ge__(self, o):
8141 """__ge__(AtomType self, AtomType o) -> bool"""
8142 return _IMP_atom.AtomType___ge__(self, o)
8145 def __le__(self, o):
8146 """__le__(AtomType self, AtomType o) -> bool"""
8147 return _IMP_atom.AtomType___le__(self, o)
8151 """__hash__(AtomType self) -> std::size_t"""
8152 return _IMP_atom.AtomType___hash__(self)
8155 def show(self, *args):
8157 show(AtomType self, _ostream out)
8160 return _IMP_atom.AtomType_show(self, *args)
8163 def add_alias(old_key, new_name):
8164 """add_alias(AtomType old_key, std::string new_name) -> AtomType"""
8165 return _IMP_atom.AtomType_add_alias(old_key, new_name)
8167 add_alias = staticmethod(add_alias)
8169 def get_number_of_keys():
8170 """get_number_of_keys() -> unsigned int"""
8171 return _IMP_atom.AtomType_get_number_of_keys()
8173 get_number_of_keys = staticmethod(get_number_of_keys)
8176 """get_index(AtomType self) -> unsigned int"""
8177 return _IMP_atom.AtomType_get_index(self)
8181 """show_all(_ostream out)"""
8182 return _IMP_atom.AtomType_show_all(out)
8184 show_all = staticmethod(show_all)
8186 def get_all_strings():
8187 """get_all_strings() -> IMP::Vector< std::string >"""
8188 return _IMP_atom.AtomType_get_all_strings()
8190 get_all_strings = staticmethod(get_all_strings)
8192 def get_number_unique():
8193 """get_number_unique() -> unsigned int"""
8194 return _IMP_atom.AtomType_get_number_unique()
8196 get_number_unique = staticmethod(get_number_unique)
8199 """__str__(AtomType self) -> std::string"""
8200 return _IMP_atom.AtomType___str__(self)
8204 """__repr__(AtomType self) -> std::string"""
8205 return _IMP_atom.AtomType___repr__(self)
8207 __swig_destroy__ = _IMP_atom.delete_AtomType
8208 __del__ =
lambda self:
None
8209 AtomType_swigregister = _IMP_atom.AtomType_swigregister
8210 AtomType_swigregister(AtomType)
8212 def AtomType_add_key(sc):
8213 """AtomType_add_key(std::string sc) -> unsigned int"""
8214 return _IMP_atom.AtomType_add_key(sc)
8216 def AtomType_get_key_exists(sc):
8217 """AtomType_get_key_exists(std::string sc) -> bool"""
8218 return _IMP_atom.AtomType_get_key_exists(sc)
8220 def AtomType_add_alias(old_key, new_name):
8221 """AtomType_add_alias(AtomType old_key, std::string new_name) -> AtomType"""
8222 return _IMP_atom.AtomType_add_alias(old_key, new_name)
8224 def AtomType_get_number_of_keys():
8225 """AtomType_get_number_of_keys() -> unsigned int"""
8226 return _IMP_atom.AtomType_get_number_of_keys()
8228 def AtomType_show_all(out):
8229 """AtomType_show_all(_ostream out)"""
8230 return _IMP_atom.AtomType_show_all(out)
8232 def AtomType_get_all_strings():
8233 """AtomType_get_all_strings() -> IMP::Vector< std::string >"""
8234 return _IMP_atom.AtomType_get_all_strings()
8236 def AtomType_get_number_unique():
8237 """AtomType_get_number_unique() -> unsigned int"""
8238 return _IMP_atom.AtomType_get_number_unique()
8240 class ResidueType(IMP._Value):
8241 """Proxy of C++ IMP::Key<(90784334)> class"""
8242 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8244 def __init__(self, *args):
8246 __init__(IMP::Key<(90784334)> self) -> ResidueType
8247 __init__(IMP::Key<(90784334)> self, std::string const & c, bool is_implicit_add_permitted=True) -> ResidueType
8248 __init__(IMP::Key<(90784334)> self, std::string const & c) -> ResidueType
8249 __init__(IMP::Key<(90784334)> self, unsigned int i) -> ResidueType
8251 this = _IMP_atom.new_ResidueType(*args)
8253 self.this.append(this)
8258 """add_key(std::string sc) -> unsigned int"""
8259 return _IMP_atom.ResidueType_add_key(sc)
8261 add_key = staticmethod(add_key)
8263 def get_key_exists(sc):
8264 """get_key_exists(std::string sc) -> bool"""
8265 return _IMP_atom.ResidueType_get_key_exists(sc)
8267 get_key_exists = staticmethod(get_key_exists)
8269 def get_string(self):
8270 """get_string(ResidueType self) -> std::string const"""
8271 return _IMP_atom.ResidueType_get_string(self)
8274 def __cmp__(self, o):
8275 """__cmp__(ResidueType self, ResidueType o) -> int"""
8276 return _IMP_atom.ResidueType___cmp__(self, o)
8279 def __eq__(self, o):
8280 """__eq__(ResidueType self, ResidueType o) -> bool"""
8281 return _IMP_atom.ResidueType___eq__(self, o)
8284 def __ne__(self, o):
8285 """__ne__(ResidueType self, ResidueType o) -> bool"""
8286 return _IMP_atom.ResidueType___ne__(self, o)
8289 def __lt__(self, o):
8290 """__lt__(ResidueType self, ResidueType o) -> bool"""
8291 return _IMP_atom.ResidueType___lt__(self, o)
8294 def __gt__(self, o):
8295 """__gt__(ResidueType self, ResidueType o) -> bool"""
8296 return _IMP_atom.ResidueType___gt__(self, o)
8299 def __ge__(self, o):
8300 """__ge__(ResidueType self, ResidueType o) -> bool"""
8301 return _IMP_atom.ResidueType___ge__(self, o)
8304 def __le__(self, o):
8305 """__le__(ResidueType self, ResidueType o) -> bool"""
8306 return _IMP_atom.ResidueType___le__(self, o)
8310 """__hash__(ResidueType self) -> std::size_t"""
8311 return _IMP_atom.ResidueType___hash__(self)
8314 def show(self, *args):
8316 show(ResidueType self, _ostream out)
8317 show(ResidueType self)
8319 return _IMP_atom.ResidueType_show(self, *args)
8322 def add_alias(old_key, new_name):
8323 """add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
8324 return _IMP_atom.ResidueType_add_alias(old_key, new_name)
8326 add_alias = staticmethod(add_alias)
8328 def get_number_of_keys():
8329 """get_number_of_keys() -> unsigned int"""
8330 return _IMP_atom.ResidueType_get_number_of_keys()
8332 get_number_of_keys = staticmethod(get_number_of_keys)
8335 """get_index(ResidueType self) -> unsigned int"""
8336 return _IMP_atom.ResidueType_get_index(self)
8340 """show_all(_ostream out)"""
8341 return _IMP_atom.ResidueType_show_all(out)
8343 show_all = staticmethod(show_all)
8345 def get_all_strings():
8346 """get_all_strings() -> IMP::Vector< std::string >"""
8347 return _IMP_atom.ResidueType_get_all_strings()
8349 get_all_strings = staticmethod(get_all_strings)
8351 def get_number_unique():
8352 """get_number_unique() -> unsigned int"""
8353 return _IMP_atom.ResidueType_get_number_unique()
8355 get_number_unique = staticmethod(get_number_unique)
8358 """__str__(ResidueType self) -> std::string"""
8359 return _IMP_atom.ResidueType___str__(self)
8363 """__repr__(ResidueType self) -> std::string"""
8364 return _IMP_atom.ResidueType___repr__(self)
8366 __swig_destroy__ = _IMP_atom.delete_ResidueType
8367 __del__ =
lambda self:
None
8368 ResidueType_swigregister = _IMP_atom.ResidueType_swigregister
8369 ResidueType_swigregister(ResidueType)
8371 def ResidueType_add_key(sc):
8372 """ResidueType_add_key(std::string sc) -> unsigned int"""
8373 return _IMP_atom.ResidueType_add_key(sc)
8375 def ResidueType_get_key_exists(sc):
8376 """ResidueType_get_key_exists(std::string sc) -> bool"""
8377 return _IMP_atom.ResidueType_get_key_exists(sc)
8379 def ResidueType_add_alias(old_key, new_name):
8380 """ResidueType_add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
8381 return _IMP_atom.ResidueType_add_alias(old_key, new_name)
8383 def ResidueType_get_number_of_keys():
8384 """ResidueType_get_number_of_keys() -> unsigned int"""
8385 return _IMP_atom.ResidueType_get_number_of_keys()
8387 def ResidueType_show_all(out):
8388 """ResidueType_show_all(_ostream out)"""
8389 return _IMP_atom.ResidueType_show_all(out)
8391 def ResidueType_get_all_strings():
8392 """ResidueType_get_all_strings() -> IMP::Vector< std::string >"""
8393 return _IMP_atom.ResidueType_get_all_strings()
8395 def ResidueType_get_number_unique():
8396 """ResidueType_get_number_unique() -> unsigned int"""
8397 return _IMP_atom.ResidueType_get_number_unique()
8399 class ChainType(IMP._Value):
8400 """Proxy of C++ IMP::Key<(90784336)> class"""
8401 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8403 def __init__(self, *args):
8405 __init__(IMP::Key<(90784336)> self) -> ChainType
8406 __init__(IMP::Key<(90784336)> self, std::string const & c, bool is_implicit_add_permitted=True) -> ChainType
8407 __init__(IMP::Key<(90784336)> self, std::string const & c) -> ChainType
8408 __init__(IMP::Key<(90784336)> self, unsigned int i) -> ChainType
8410 this = _IMP_atom.new_ChainType(*args)
8412 self.this.append(this)
8417 """add_key(std::string sc) -> unsigned int"""
8418 return _IMP_atom.ChainType_add_key(sc)
8420 add_key = staticmethod(add_key)
8422 def get_key_exists(sc):
8423 """get_key_exists(std::string sc) -> bool"""
8424 return _IMP_atom.ChainType_get_key_exists(sc)
8426 get_key_exists = staticmethod(get_key_exists)
8428 def get_string(self):
8429 """get_string(ChainType self) -> std::string const"""
8430 return _IMP_atom.ChainType_get_string(self)
8433 def __cmp__(self, o):
8434 """__cmp__(ChainType self, ChainType o) -> int"""
8435 return _IMP_atom.ChainType___cmp__(self, o)
8438 def __eq__(self, o):
8439 """__eq__(ChainType self, ChainType o) -> bool"""
8440 return _IMP_atom.ChainType___eq__(self, o)
8443 def __ne__(self, o):
8444 """__ne__(ChainType self, ChainType o) -> bool"""
8445 return _IMP_atom.ChainType___ne__(self, o)
8448 def __lt__(self, o):
8449 """__lt__(ChainType self, ChainType o) -> bool"""
8450 return _IMP_atom.ChainType___lt__(self, o)
8453 def __gt__(self, o):
8454 """__gt__(ChainType self, ChainType o) -> bool"""
8455 return _IMP_atom.ChainType___gt__(self, o)
8458 def __ge__(self, o):
8459 """__ge__(ChainType self, ChainType o) -> bool"""
8460 return _IMP_atom.ChainType___ge__(self, o)
8463 def __le__(self, o):
8464 """__le__(ChainType self, ChainType o) -> bool"""
8465 return _IMP_atom.ChainType___le__(self, o)
8469 """__hash__(ChainType self) -> std::size_t"""
8470 return _IMP_atom.ChainType___hash__(self)
8473 def show(self, *args):
8475 show(ChainType self, _ostream out)
8476 show(ChainType self)
8478 return _IMP_atom.ChainType_show(self, *args)
8481 def add_alias(old_key, new_name):
8482 """add_alias(ChainType old_key, std::string new_name) -> ChainType"""
8483 return _IMP_atom.ChainType_add_alias(old_key, new_name)
8485 add_alias = staticmethod(add_alias)
8487 def get_number_of_keys():
8488 """get_number_of_keys() -> unsigned int"""
8489 return _IMP_atom.ChainType_get_number_of_keys()
8491 get_number_of_keys = staticmethod(get_number_of_keys)
8494 """get_index(ChainType self) -> unsigned int"""
8495 return _IMP_atom.ChainType_get_index(self)
8499 """show_all(_ostream out)"""
8500 return _IMP_atom.ChainType_show_all(out)
8502 show_all = staticmethod(show_all)
8504 def get_all_strings():
8505 """get_all_strings() -> IMP::Vector< std::string >"""
8506 return _IMP_atom.ChainType_get_all_strings()
8508 get_all_strings = staticmethod(get_all_strings)
8510 def get_number_unique():
8511 """get_number_unique() -> unsigned int"""
8512 return _IMP_atom.ChainType_get_number_unique()
8514 get_number_unique = staticmethod(get_number_unique)
8517 """__str__(ChainType self) -> std::string"""
8518 return _IMP_atom.ChainType___str__(self)
8522 """__repr__(ChainType self) -> std::string"""
8523 return _IMP_atom.ChainType___repr__(self)
8525 __swig_destroy__ = _IMP_atom.delete_ChainType
8526 __del__ =
lambda self:
None
8527 ChainType_swigregister = _IMP_atom.ChainType_swigregister
8528 ChainType_swigregister(ChainType)
8530 def ChainType_add_key(sc):
8531 """ChainType_add_key(std::string sc) -> unsigned int"""
8532 return _IMP_atom.ChainType_add_key(sc)
8534 def ChainType_get_key_exists(sc):
8535 """ChainType_get_key_exists(std::string sc) -> bool"""
8536 return _IMP_atom.ChainType_get_key_exists(sc)
8538 def ChainType_add_alias(old_key, new_name):
8539 """ChainType_add_alias(ChainType old_key, std::string new_name) -> ChainType"""
8540 return _IMP_atom.ChainType_add_alias(old_key, new_name)
8542 def ChainType_get_number_of_keys():
8543 """ChainType_get_number_of_keys() -> unsigned int"""
8544 return _IMP_atom.ChainType_get_number_of_keys()
8546 def ChainType_show_all(out):
8547 """ChainType_show_all(_ostream out)"""
8548 return _IMP_atom.ChainType_show_all(out)
8550 def ChainType_get_all_strings():
8551 """ChainType_get_all_strings() -> IMP::Vector< std::string >"""
8552 return _IMP_atom.ChainType_get_all_strings()
8554 def ChainType_get_number_unique():
8555 """ChainType_get_number_unique() -> unsigned int"""
8556 return _IMP_atom.ChainType_get_number_unique()
8559 _IMP_atom.UNKNOWN_ELEMENT_swigconstant(_IMP_atom)
8560 UNKNOWN_ELEMENT = _IMP_atom.UNKNOWN_ELEMENT
8562 _IMP_atom.OH_swigconstant(_IMP_atom)
8565 _IMP_atom.H2O_swigconstant(_IMP_atom)
8568 _IMP_atom.H_swigconstant(_IMP_atom)
8571 _IMP_atom.He_swigconstant(_IMP_atom)
8574 _IMP_atom.Li_swigconstant(_IMP_atom)
8577 _IMP_atom.Be_swigconstant(_IMP_atom)
8580 _IMP_atom.B_swigconstant(_IMP_atom)
8583 _IMP_atom.C_swigconstant(_IMP_atom)
8586 _IMP_atom.N_swigconstant(_IMP_atom)
8589 _IMP_atom.O_swigconstant(_IMP_atom)
8592 _IMP_atom.F_swigconstant(_IMP_atom)
8595 _IMP_atom.Ne_swigconstant(_IMP_atom)
8598 _IMP_atom.Na_swigconstant(_IMP_atom)
8601 _IMP_atom.Mg_swigconstant(_IMP_atom)
8604 _IMP_atom.Al_swigconstant(_IMP_atom)
8607 _IMP_atom.Si_swigconstant(_IMP_atom)
8610 _IMP_atom.P_swigconstant(_IMP_atom)
8613 _IMP_atom.S_swigconstant(_IMP_atom)
8616 _IMP_atom.Cl_swigconstant(_IMP_atom)
8619 _IMP_atom.Ar_swigconstant(_IMP_atom)
8622 _IMP_atom.K_swigconstant(_IMP_atom)
8625 _IMP_atom.Ca_swigconstant(_IMP_atom)
8628 _IMP_atom.Sc_swigconstant(_IMP_atom)
8631 _IMP_atom.Ti_swigconstant(_IMP_atom)
8634 _IMP_atom.V_swigconstant(_IMP_atom)
8637 _IMP_atom.Cr_swigconstant(_IMP_atom)
8640 _IMP_atom.Mn_swigconstant(_IMP_atom)
8643 _IMP_atom.Fe_swigconstant(_IMP_atom)
8646 _IMP_atom.Co_swigconstant(_IMP_atom)
8649 _IMP_atom.Ni_swigconstant(_IMP_atom)
8652 _IMP_atom.Cu_swigconstant(_IMP_atom)
8655 _IMP_atom.Zn_swigconstant(_IMP_atom)
8658 _IMP_atom.Ga_swigconstant(_IMP_atom)
8661 _IMP_atom.Ge_swigconstant(_IMP_atom)
8664 _IMP_atom.As_swigconstant(_IMP_atom)
8667 _IMP_atom.Se_swigconstant(_IMP_atom)
8670 _IMP_atom.Br_swigconstant(_IMP_atom)
8673 _IMP_atom.Kr_swigconstant(_IMP_atom)
8676 _IMP_atom.Rb_swigconstant(_IMP_atom)
8679 _IMP_atom.Sr_swigconstant(_IMP_atom)
8682 _IMP_atom.Y_swigconstant(_IMP_atom)
8685 _IMP_atom.Zr_swigconstant(_IMP_atom)
8688 _IMP_atom.Nb_swigconstant(_IMP_atom)
8691 _IMP_atom.Mo_swigconstant(_IMP_atom)
8694 _IMP_atom.Tc_swigconstant(_IMP_atom)
8697 _IMP_atom.Ru_swigconstant(_IMP_atom)
8700 _IMP_atom.Rh_swigconstant(_IMP_atom)
8703 _IMP_atom.Pd_swigconstant(_IMP_atom)
8706 _IMP_atom.Ag_swigconstant(_IMP_atom)
8709 _IMP_atom.Cd_swigconstant(_IMP_atom)
8712 _IMP_atom.In_swigconstant(_IMP_atom)
8715 _IMP_atom.Sn_swigconstant(_IMP_atom)
8718 _IMP_atom.Sb_swigconstant(_IMP_atom)
8721 _IMP_atom.Te_swigconstant(_IMP_atom)
8724 _IMP_atom.I_swigconstant(_IMP_atom)
8727 _IMP_atom.Xe_swigconstant(_IMP_atom)
8730 _IMP_atom.Cs_swigconstant(_IMP_atom)
8733 _IMP_atom.Ba_swigconstant(_IMP_atom)
8736 _IMP_atom.La_swigconstant(_IMP_atom)
8739 _IMP_atom.Ce_swigconstant(_IMP_atom)
8742 _IMP_atom.Pr_swigconstant(_IMP_atom)
8745 _IMP_atom.Nd_swigconstant(_IMP_atom)
8748 _IMP_atom.Pm_swigconstant(_IMP_atom)
8751 _IMP_atom.Sm_swigconstant(_IMP_atom)
8754 _IMP_atom.Eu_swigconstant(_IMP_atom)
8757 _IMP_atom.Gd_swigconstant(_IMP_atom)
8760 _IMP_atom.Tb_swigconstant(_IMP_atom)
8763 _IMP_atom.Dy_swigconstant(_IMP_atom)
8766 _IMP_atom.Ho_swigconstant(_IMP_atom)
8769 _IMP_atom.Er_swigconstant(_IMP_atom)
8772 _IMP_atom.Tm_swigconstant(_IMP_atom)
8775 _IMP_atom.Yb_swigconstant(_IMP_atom)
8778 _IMP_atom.Lu_swigconstant(_IMP_atom)
8781 _IMP_atom.Hf_swigconstant(_IMP_atom)
8784 _IMP_atom.Ta_swigconstant(_IMP_atom)
8787 _IMP_atom.W_swigconstant(_IMP_atom)
8790 _IMP_atom.Re_swigconstant(_IMP_atom)
8793 _IMP_atom.Os_swigconstant(_IMP_atom)
8796 _IMP_atom.Ir_swigconstant(_IMP_atom)
8799 _IMP_atom.Pt_swigconstant(_IMP_atom)
8802 _IMP_atom.Au_swigconstant(_IMP_atom)
8805 _IMP_atom.Hg_swigconstant(_IMP_atom)
8808 _IMP_atom.Tl_swigconstant(_IMP_atom)
8811 _IMP_atom.Pb_swigconstant(_IMP_atom)
8814 _IMP_atom.Bi_swigconstant(_IMP_atom)
8817 _IMP_atom.Po_swigconstant(_IMP_atom)
8820 _IMP_atom.At_swigconstant(_IMP_atom)
8823 _IMP_atom.Rn_swigconstant(_IMP_atom)
8826 _IMP_atom.Fr_swigconstant(_IMP_atom)
8829 _IMP_atom.Ra_swigconstant(_IMP_atom)
8832 _IMP_atom.Ac_swigconstant(_IMP_atom)
8835 _IMP_atom.Th_swigconstant(_IMP_atom)
8838 _IMP_atom.Pa_swigconstant(_IMP_atom)
8841 _IMP_atom.U_swigconstant(_IMP_atom)
8844 _IMP_atom.Np_swigconstant(_IMP_atom)
8847 _IMP_atom.Pu_swigconstant(_IMP_atom)
8850 _IMP_atom.Am_swigconstant(_IMP_atom)
8853 _IMP_atom.Cm_swigconstant(_IMP_atom)
8856 _IMP_atom.Bk_swigconstant(_IMP_atom)
8859 _IMP_atom.Cf_swigconstant(_IMP_atom)
8862 _IMP_atom.Es_swigconstant(_IMP_atom)
8865 _IMP_atom.Fm_swigconstant(_IMP_atom)
8868 _IMP_atom.Md_swigconstant(_IMP_atom)
8871 _IMP_atom.No_swigconstant(_IMP_atom)
8874 _IMP_atom.Lr_swigconstant(_IMP_atom)
8877 _IMP_atom.Db_swigconstant(_IMP_atom)
8880 _IMP_atom.Jl_swigconstant(_IMP_atom)
8883 _IMP_atom.Rf_swigconstant(_IMP_atom)
8886 _IMP_atom.NUMBER_OF_ELEMENTS_swigconstant(_IMP_atom)
8887 NUMBER_OF_ELEMENTS = _IMP_atom.NUMBER_OF_ELEMENTS
8890 """hash_value(IMP::atom::Element e) -> size_t"""
8891 return _IMP_atom.hash_value(e)
8892 class ElementTable(object):
8893 """Proxy of C++ IMP::atom::ElementTable class"""
8894 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8895 __repr__ = _swig_repr
8898 """__init__(IMP::atom::ElementTable self) -> ElementTable"""
8899 this = _IMP_atom.new_ElementTable()
8901 self.this.append(this)
8905 def get_element(self, s):
8906 """get_element(ElementTable self, std::string const & s) -> IMP::atom::Element"""
8907 return _IMP_atom.ElementTable_get_element(self, s)
8910 def get_name(self, e):
8911 """get_name(ElementTable self, IMP::atom::Element e) -> std::string"""
8912 return _IMP_atom.ElementTable_get_name(self, e)
8916 """get_mass(ElementTable self, IMP::atom::Element e) -> IMP::Float"""
8917 return _IMP_atom.ElementTable_get_mass(self, e)
8919 __swig_destroy__ = _IMP_atom.delete_ElementTable
8920 __del__ =
lambda self:
None
8921 ElementTable_swigregister = _IMP_atom.ElementTable_swigregister
8922 ElementTable_swigregister(ElementTable)
8925 def get_element_table():
8926 """get_element_table() -> ElementTable"""
8927 return _IMP_atom.get_element_table()
8928 class Atom(Hierarchy):
8929 """Proxy of C++ IMP::atom::Atom class"""
8930 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8932 def __init__(self, *args):
8934 __init__(IMP::atom::Atom self) -> Atom
8935 __init__(IMP::atom::Atom self, Model m, ParticleIndex id) -> Atom
8936 __init__(IMP::atom::Atom self, _ParticleAdaptor d) -> Atom
8938 this = _IMP_atom.new_Atom(*args)
8940 self.this.append(this)
8944 def show(self, *args):
8946 show(Atom self, _ostream out)
8949 return _IMP_atom.Atom_show(self, *args)
8952 def setup_particle(*args):
8954 setup_particle(Model m, ParticleIndex pi, Atom other) -> Atom
8955 setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
8956 setup_particle(Model m, ParticleIndex pi, AtomType atom_type) -> Atom
8957 setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
8959 return _IMP_atom.Atom_setup_particle(*args)
8961 setup_particle = staticmethod(setup_particle)
8963 def get_is_setup(*args):
8965 get_is_setup(_ParticleAdaptor p) -> bool
8966 get_is_setup(Model m, ParticleIndex pi) -> bool
8968 return _IMP_atom.Atom_get_is_setup(*args)
8970 get_is_setup = staticmethod(get_is_setup)
8972 def get_atom_type(self):
8973 """get_atom_type(Atom self) -> AtomType"""
8974 return _IMP_atom.Atom_get_atom_type(self)
8977 def set_atom_type(self, t):
8978 """set_atom_type(Atom self, AtomType t)"""
8979 return _IMP_atom.Atom_set_atom_type(self, t)
8982 def get_element(self):
8983 """get_element(Atom self) -> IMP::atom::Element"""
8984 return _IMP_atom.Atom_get_element(self)
8987 def set_element(self, e):
8988 """set_element(Atom self, IMP::atom::Element e)"""
8989 return _IMP_atom.Atom_set_element(self, e)
8992 def get_occupancy(self):
8993 """get_occupancy(Atom self) -> double"""
8994 return _IMP_atom.Atom_get_occupancy(self)
8997 def set_occupancy(self, occupancy):
8998 """set_occupancy(Atom self, double occupancy)"""
8999 return _IMP_atom.Atom_set_occupancy(self, occupancy)
9002 def get_temperature_factor(self):
9003 """get_temperature_factor(Atom self) -> double"""
9004 return _IMP_atom.Atom_get_temperature_factor(self)
9007 def set_temperature_factor(self, tempFactor):
9008 """set_temperature_factor(Atom self, double tempFactor)"""
9009 return _IMP_atom.Atom_set_temperature_factor(self, tempFactor)
9012 def get_input_index(self):
9013 """get_input_index(Atom self) -> IMP::Int"""
9014 return _IMP_atom.Atom_get_input_index(self)
9017 def set_input_index(self, t):
9018 """set_input_index(Atom self, IMP::Int t)"""
9019 return _IMP_atom.Atom_set_input_index(self, t)
9022 def get_atom_type_key():
9023 """get_atom_type_key() -> IntKey"""
9024 return _IMP_atom.Atom_get_atom_type_key()
9026 get_atom_type_key = staticmethod(get_atom_type_key)
9028 def get_element_key():
9029 """get_element_key() -> IntKey"""
9030 return _IMP_atom.Atom_get_element_key()
9032 get_element_key = staticmethod(get_element_key)
9034 def get_input_index_key():
9035 """get_input_index_key() -> IntKey"""
9036 return _IMP_atom.Atom_get_input_index_key()
9038 get_input_index_key = staticmethod(get_input_index_key)
9040 def get_occupancy_key():
9041 """get_occupancy_key() -> FloatKey"""
9042 return _IMP_atom.Atom_get_occupancy_key()
9044 get_occupancy_key = staticmethod(get_occupancy_key)
9046 def get_temperature_factor_key():
9047 """get_temperature_factor_key() -> FloatKey"""
9048 return _IMP_atom.Atom_get_temperature_factor_key()
9050 get_temperature_factor_key = staticmethod(get_temperature_factor_key)
9052 def add_attribute(self, *args):
9054 add_attribute(Atom self, FloatKey k, IMP::Float v, bool opt)
9055 add_attribute(Atom self, FloatKey a0, IMP::Float a1)
9056 add_attribute(Atom self, IntKey a0, IMP::Int a1)
9057 add_attribute(Atom self, FloatsKey a0, IMP::Floats a1)
9058 add_attribute(Atom self, IntsKey a0, IMP::Ints a1)
9059 add_attribute(Atom self, StringKey a0, IMP::String a1)
9060 add_attribute(Atom self, ParticleIndexKey a0, Particle a1)
9061 add_attribute(Atom self, ObjectKey a0, Object a1)
9063 return _IMP_atom.Atom_add_attribute(self, *args)
9066 def get_value(self, *args):
9068 get_value(Atom self, FloatKey a0) -> IMP::Float
9069 get_value(Atom self, IntKey a0) -> IMP::Int
9070 get_value(Atom self, FloatsKey a0) -> IMP::Floats
9071 get_value(Atom self, IntsKey a0) -> IMP::Ints
9072 get_value(Atom self, StringKey a0) -> IMP::String
9073 get_value(Atom self, ParticleIndexKey a0) -> Particle
9074 get_value(Atom self, ObjectKey a0) -> Object
9076 return _IMP_atom.Atom_get_value(self, *args)
9079 def set_value(self, *args):
9081 set_value(Atom self, FloatKey a0, IMP::Float a1)
9082 set_value(Atom self, IntKey a0, IMP::Int a1)
9083 set_value(Atom self, FloatsKey a0, IMP::Floats a1)
9084 set_value(Atom self, IntsKey a0, IMP::Ints a1)
9085 set_value(Atom self, StringKey a0, IMP::String a1)
9086 set_value(Atom self, ParticleIndexKey a0, Particle a1)
9087 set_value(Atom self, ObjectKey a0, Object a1)
9089 return _IMP_atom.Atom_set_value(self, *args)
9092 def remove_attribute(self, *args):
9094 remove_attribute(Atom self, FloatKey a0)
9095 remove_attribute(Atom self, IntKey a0)
9096 remove_attribute(Atom self, FloatsKey a0)
9097 remove_attribute(Atom self, IntsKey a0)
9098 remove_attribute(Atom self, StringKey a0)
9099 remove_attribute(Atom self, ParticleIndexKey a0)
9100 remove_attribute(Atom self, ObjectKey a0)
9102 return _IMP_atom.Atom_remove_attribute(self, *args)
9105 def has_attribute(self, *args):
9107 has_attribute(Atom self, FloatKey a0) -> bool
9108 has_attribute(Atom self, IntKey a0) -> bool
9109 has_attribute(Atom self, FloatsKey a0) -> bool
9110 has_attribute(Atom self, IntsKey a0) -> bool
9111 has_attribute(Atom self, StringKey a0) -> bool
9112 has_attribute(Atom self, ParticleIndexKey a0) -> bool
9113 has_attribute(Atom self, ObjectKey a0) -> bool
9115 return _IMP_atom.Atom_has_attribute(self, *args)
9118 def get_derivative(self, a0):
9119 """get_derivative(Atom self, FloatKey a0) -> double"""
9120 return _IMP_atom.Atom_get_derivative(self, a0)
9124 """get_name(Atom self) -> std::string"""
9125 return _IMP_atom.Atom_get_name(self)
9128 def clear_caches(self):
9129 """clear_caches(Atom self)"""
9130 return _IMP_atom.Atom_clear_caches(self)
9133 def set_name(self, a0):
9134 """set_name(Atom self, std::string a0)"""
9135 return _IMP_atom.Atom_set_name(self, a0)
9139 """set_check_level(Atom self, IMP::CheckLevel a0)"""
9140 return _IMP_atom.Atom_set_check_level(self, a0)
9143 def add_to_derivative(self, a0, a1, a2):
9144 """add_to_derivative(Atom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
9145 return _IMP_atom.Atom_add_to_derivative(self, a0, a1, a2)
9148 def set_is_optimized(self, a0, a1):
9149 """set_is_optimized(Atom self, FloatKey a0, bool a1)"""
9150 return _IMP_atom.Atom_set_is_optimized(self, a0, a1)
9153 def get_is_optimized(self, a0):
9154 """get_is_optimized(Atom self, FloatKey a0) -> bool"""
9155 return _IMP_atom.Atom_get_is_optimized(self, a0)
9159 """get_check_level(Atom self) -> IMP::CheckLevel"""
9160 return _IMP_atom.Atom_get_check_level(self)
9163 def __eq__(self, *args):
9165 __eq__(Atom self, Atom o) -> bool
9166 __eq__(Atom self, Particle d) -> bool
9168 return _IMP_atom.Atom___eq__(self, *args)
9171 def __ne__(self, *args):
9173 __ne__(Atom self, Atom o) -> bool
9174 __ne__(Atom self, Particle d) -> bool
9176 return _IMP_atom.Atom___ne__(self, *args)
9179 def __le__(self, *args):
9181 __le__(Atom self, Atom o) -> bool
9182 __le__(Atom self, Particle d) -> bool
9184 return _IMP_atom.Atom___le__(self, *args)
9187 def __lt__(self, *args):
9189 __lt__(Atom self, Atom o) -> bool
9190 __lt__(Atom self, Particle d) -> bool
9192 return _IMP_atom.Atom___lt__(self, *args)
9195 def __ge__(self, *args):
9197 __ge__(Atom self, Atom o) -> bool
9198 __ge__(Atom self, Particle d) -> bool
9200 return _IMP_atom.Atom___ge__(self, *args)
9203 def __gt__(self, *args):
9205 __gt__(Atom self, Atom o) -> bool
9206 __gt__(Atom self, Particle d) -> bool
9208 return _IMP_atom.Atom___gt__(self, *args)
9212 """__hash__(Atom self) -> std::size_t"""
9213 return _IMP_atom.Atom___hash__(self)
9217 """__str__(Atom self) -> std::string"""
9218 return _IMP_atom.Atom___str__(self)
9222 """__repr__(Atom self) -> std::string"""
9223 return _IMP_atom.Atom___repr__(self)
9225 __swig_destroy__ = _IMP_atom.delete_Atom
9226 __del__ =
lambda self:
None
9227 Atom_swigregister = _IMP_atom.Atom_swigregister
9228 Atom_swigregister(Atom)
9229 AT_UNKNOWN = cvar.AT_UNKNOWN
9239 AT_HA1 = cvar.AT_HA1
9240 AT_HA2 = cvar.AT_HA2
9241 AT_HA3 = cvar.AT_HA3
9244 AT_HB1 = cvar.AT_HB1
9245 AT_HB2 = cvar.AT_HB2
9246 AT_HB3 = cvar.AT_HB3
9247 AT_OXT = cvar.AT_OXT
9248 AT_CH3 = cvar.AT_CH3
9251 AT_CG1 = cvar.AT_CG1
9252 AT_CG2 = cvar.AT_CG2
9254 AT_HG1 = cvar.AT_HG1
9255 AT_HG2 = cvar.AT_HG2
9256 AT_HG3 = cvar.AT_HG3
9257 AT_HG11 = cvar.AT_HG11
9258 AT_HG21 = cvar.AT_HG21
9259 AT_HG31 = cvar.AT_HG31
9260 AT_HG12 = cvar.AT_HG12
9261 AT_HG13 = cvar.AT_HG13
9262 AT_HG22 = cvar.AT_HG22
9263 AT_HG23 = cvar.AT_HG23
9264 AT_HG32 = cvar.AT_HG32
9266 AT_OG1 = cvar.AT_OG1
9269 AT_CD1 = cvar.AT_CD1
9270 AT_CD2 = cvar.AT_CD2
9272 AT_HD1 = cvar.AT_HD1
9273 AT_HD2 = cvar.AT_HD2
9274 AT_HD3 = cvar.AT_HD3
9275 AT_HD11 = cvar.AT_HD11
9276 AT_HD21 = cvar.AT_HD21
9277 AT_HD31 = cvar.AT_HD31
9278 AT_HD12 = cvar.AT_HD12
9279 AT_HD13 = cvar.AT_HD13
9280 AT_HD22 = cvar.AT_HD22
9281 AT_HD23 = cvar.AT_HD23
9282 AT_HD32 = cvar.AT_HD32
9284 AT_OD1 = cvar.AT_OD1
9285 AT_OD2 = cvar.AT_OD2
9286 AT_ND1 = cvar.AT_ND1
9287 AT_ND2 = cvar.AT_ND2
9289 AT_CE1 = cvar.AT_CE1
9290 AT_CE2 = cvar.AT_CE2
9291 AT_CE3 = cvar.AT_CE3
9293 AT_HE1 = cvar.AT_HE1
9294 AT_HE2 = cvar.AT_HE2
9295 AT_HE3 = cvar.AT_HE3
9296 AT_HE21 = cvar.AT_HE21
9297 AT_HE22 = cvar.AT_HE22
9298 AT_OE1 = cvar.AT_OE1
9299 AT_OE2 = cvar.AT_OE2
9301 AT_NE1 = cvar.AT_NE1
9302 AT_NE2 = cvar.AT_NE2
9304 AT_CZ2 = cvar.AT_CZ2
9305 AT_CZ3 = cvar.AT_CZ3
9308 AT_HZ1 = cvar.AT_HZ1
9309 AT_HZ2 = cvar.AT_HZ2
9310 AT_HZ3 = cvar.AT_HZ3
9311 AT_CH2 = cvar.AT_CH2
9312 AT_NH1 = cvar.AT_NH1
9313 AT_NH2 = cvar.AT_NH2
9316 AT_HH11 = cvar.AT_HH11
9317 AT_HH21 = cvar.AT_HH21
9318 AT_HH2 = cvar.AT_HH2
9319 AT_HH12 = cvar.AT_HH12
9320 AT_HH22 = cvar.AT_HH22
9321 AT_HH13 = cvar.AT_HH13
9322 AT_HH23 = cvar.AT_HH23
9323 AT_HH33 = cvar.AT_HH33
9325 AT_OP1 = cvar.AT_OP1
9326 AT_OP2 = cvar.AT_OP2
9327 AT_OP3 = cvar.AT_OP3
9328 AT_O5p = cvar.AT_O5p
9329 AT_C5p = cvar.AT_C5p
9330 AT_H5p = cvar.AT_H5p
9331 AT_H5pp = cvar.AT_H5pp
9332 AT_C4p = cvar.AT_C4p
9333 AT_H4p = cvar.AT_H4p
9334 AT_O4p = cvar.AT_O4p
9335 AT_C1p = cvar.AT_C1p
9336 AT_H1p = cvar.AT_H1p
9337 AT_C3p = cvar.AT_C3p
9338 AT_H3p = cvar.AT_H3p
9339 AT_O3p = cvar.AT_O3p
9340 AT_C2p = cvar.AT_C2p
9341 AT_H2p = cvar.AT_H2p
9342 AT_H2pp = cvar.AT_H2pp
9343 AT_O2p = cvar.AT_O2p
9344 AT_HO2p = cvar.AT_HO2p
9356 AT_H61 = cvar.AT_H61
9357 AT_H62 = cvar.AT_H62
9361 AT_H21 = cvar.AT_H21
9362 AT_H22 = cvar.AT_H22
9367 AT_H41 = cvar.AT_H41
9368 AT_H42 = cvar.AT_H42
9371 AT_H71 = cvar.AT_H71
9372 AT_H72 = cvar.AT_H72
9373 AT_H73 = cvar.AT_H73
9374 AT_O1A = cvar.AT_O1A
9375 AT_O2A = cvar.AT_O2A
9376 AT_O3A = cvar.AT_O3A
9377 AT_O1B = cvar.AT_O1B
9378 AT_O2B = cvar.AT_O2B
9379 AT_O3B = cvar.AT_O3B
9381 def Atom_setup_particle(*args):
9383 setup_particle(Model m, ParticleIndex pi, Atom other) -> Atom
9384 setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
9385 setup_particle(Model m, ParticleIndex pi, AtomType atom_type) -> Atom
9386 Atom_setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
9388 return _IMP_atom.Atom_setup_particle(*args)
9390 def Atom_get_is_setup(*args):
9392 get_is_setup(_ParticleAdaptor p) -> bool
9393 Atom_get_is_setup(Model m, ParticleIndex pi) -> bool
9395 return _IMP_atom.Atom_get_is_setup(*args)
9397 def Atom_get_atom_type_key():
9398 """Atom_get_atom_type_key() -> IntKey"""
9399 return _IMP_atom.Atom_get_atom_type_key()
9401 def Atom_get_element_key():
9402 """Atom_get_element_key() -> IntKey"""
9403 return _IMP_atom.Atom_get_element_key()
9405 def Atom_get_input_index_key():
9406 """Atom_get_input_index_key() -> IntKey"""
9407 return _IMP_atom.Atom_get_input_index_key()
9409 def Atom_get_occupancy_key():
9410 """Atom_get_occupancy_key() -> FloatKey"""
9411 return _IMP_atom.Atom_get_occupancy_key()
9413 def Atom_get_temperature_factor_key():
9414 """Atom_get_temperature_factor_key() -> FloatKey"""
9415 return _IMP_atom.Atom_get_temperature_factor_key()
9420 get_residue(Hierarchy mhd, unsigned int index) -> Hierarchy
9421 get_residue(Atom d, bool nothrow=False) -> Residue
9422 get_residue(Atom d) -> Residue
9424 return _IMP_atom.get_residue(*args)
9427 """get_atom(Residue rd, AtomType at) -> Atom"""
9428 return _IMP_atom.get_atom(rd, at)
9431 """add_atom_type(std::string name, IMP::atom::Element e) -> AtomType"""
9432 return _IMP_atom.add_atom_type(name, e)
9434 def get_element_for_atom_type(at):
9435 """get_element_for_atom_type(AtomType at) -> IMP::atom::Element"""
9436 return _IMP_atom.get_element_for_atom_type(at)
9439 """get_atom_type_exists(std::string name) -> bool"""
9440 return _IMP_atom.get_atom_type_exists(name)
9441 class Residue(Hierarchy):
9442 """Proxy of C++ IMP::atom::Residue class"""
9443 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9445 def __init__(self, *args):
9447 __init__(IMP::atom::Residue self) -> Residue
9448 __init__(IMP::atom::Residue self, Model m, ParticleIndex id) -> Residue
9449 __init__(IMP::atom::Residue self, _ParticleAdaptor d) -> Residue
9451 this = _IMP_atom.new_Residue(*args)
9453 self.this.append(this)
9457 def show(self, *args):
9459 show(Residue self, _ostream out)
9462 return _IMP_atom.Residue_show(self, *args)
9465 def setup_particle(*args):
9467 setup_particle(Model m, ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
9468 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
9469 setup_particle(Model m, ParticleIndex pi, ResidueType t, int index) -> Residue
9470 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
9471 setup_particle(Model m, ParticleIndex pi, ResidueType t) -> Residue
9472 setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
9473 setup_particle(Model m, ParticleIndex pi, Residue other) -> Residue
9474 setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
9476 return _IMP_atom.Residue_setup_particle(*args)
9478 setup_particle = staticmethod(setup_particle)
9480 def get_is_setup(*args):
9482 get_is_setup(_ParticleAdaptor p) -> bool
9483 get_is_setup(Model m, ParticleIndex pi) -> bool
9485 return _IMP_atom.Residue_get_is_setup(*args)
9487 get_is_setup = staticmethod(get_is_setup)
9489 def get_residue_type(self):
9490 """get_residue_type(Residue self) -> ResidueType"""
9491 return _IMP_atom.Residue_get_residue_type(self)
9494 def set_residue_type(self, t):
9495 """set_residue_type(Residue self, ResidueType t)"""
9496 return _IMP_atom.Residue_set_residue_type(self, t)
9499 def get_is_protein(self):
9500 """get_is_protein(Residue self) -> bool"""
9501 return _IMP_atom.Residue_get_is_protein(self)
9504 def get_is_dna(self):
9505 """get_is_dna(Residue self) -> bool"""
9506 return _IMP_atom.Residue_get_is_dna(self)
9509 def get_is_rna(self):
9510 """get_is_rna(Residue self) -> bool"""
9511 return _IMP_atom.Residue_get_is_rna(self)
9515 """get_index(Residue self) -> IMP::Int"""
9516 return _IMP_atom.Residue_get_index(self)
9519 def set_index(self, t):
9520 """set_index(Residue self, IMP::Int t)"""
9521 return _IMP_atom.Residue_set_index(self, t)
9524 def get_insertion_code(self):
9525 """get_insertion_code(Residue self) -> char"""
9526 return _IMP_atom.Residue_get_insertion_code(self)
9529 def set_insertion_code(self, insertion_code):
9530 """set_insertion_code(Residue self, char insertion_code)"""
9531 return _IMP_atom.Residue_set_insertion_code(self, insertion_code)
9534 def get_index_key():
9535 """get_index_key() -> IntKey"""
9536 return _IMP_atom.Residue_get_index_key()
9538 get_index_key = staticmethod(get_index_key)
9540 def get_residue_type_key():
9541 """get_residue_type_key() -> IntKey"""
9542 return _IMP_atom.Residue_get_residue_type_key()
9544 get_residue_type_key = staticmethod(get_residue_type_key)
9546 def get_insertion_code_key():
9547 """get_insertion_code_key() -> IntKey"""
9548 return _IMP_atom.Residue_get_insertion_code_key()
9550 get_insertion_code_key = staticmethod(get_insertion_code_key)
9552 def add_attribute(self, *args):
9554 add_attribute(Residue self, FloatKey k, IMP::Float v, bool opt)
9555 add_attribute(Residue self, FloatKey a0, IMP::Float a1)
9556 add_attribute(Residue self, IntKey a0, IMP::Int a1)
9557 add_attribute(Residue self, FloatsKey a0, IMP::Floats a1)
9558 add_attribute(Residue self, IntsKey a0, IMP::Ints a1)
9559 add_attribute(Residue self, StringKey a0, IMP::String a1)
9560 add_attribute(Residue self, ParticleIndexKey a0, Particle a1)
9561 add_attribute(Residue self, ObjectKey a0, Object a1)
9563 return _IMP_atom.Residue_add_attribute(self, *args)
9566 def get_value(self, *args):
9568 get_value(Residue self, FloatKey a0) -> IMP::Float
9569 get_value(Residue self, IntKey a0) -> IMP::Int
9570 get_value(Residue self, FloatsKey a0) -> IMP::Floats
9571 get_value(Residue self, IntsKey a0) -> IMP::Ints
9572 get_value(Residue self, StringKey a0) -> IMP::String
9573 get_value(Residue self, ParticleIndexKey a0) -> Particle
9574 get_value(Residue self, ObjectKey a0) -> Object
9576 return _IMP_atom.Residue_get_value(self, *args)
9579 def set_value(self, *args):
9581 set_value(Residue self, FloatKey a0, IMP::Float a1)
9582 set_value(Residue self, IntKey a0, IMP::Int a1)
9583 set_value(Residue self, FloatsKey a0, IMP::Floats a1)
9584 set_value(Residue self, IntsKey a0, IMP::Ints a1)
9585 set_value(Residue self, StringKey a0, IMP::String a1)
9586 set_value(Residue self, ParticleIndexKey a0, Particle a1)
9587 set_value(Residue self, ObjectKey a0, Object a1)
9589 return _IMP_atom.Residue_set_value(self, *args)
9592 def remove_attribute(self, *args):
9594 remove_attribute(Residue self, FloatKey a0)
9595 remove_attribute(Residue self, IntKey a0)
9596 remove_attribute(Residue self, FloatsKey a0)
9597 remove_attribute(Residue self, IntsKey a0)
9598 remove_attribute(Residue self, StringKey a0)
9599 remove_attribute(Residue self, ParticleIndexKey a0)
9600 remove_attribute(Residue self, ObjectKey a0)
9602 return _IMP_atom.Residue_remove_attribute(self, *args)
9605 def has_attribute(self, *args):
9607 has_attribute(Residue self, FloatKey a0) -> bool
9608 has_attribute(Residue self, IntKey a0) -> bool
9609 has_attribute(Residue self, FloatsKey a0) -> bool
9610 has_attribute(Residue self, IntsKey a0) -> bool
9611 has_attribute(Residue self, StringKey a0) -> bool
9612 has_attribute(Residue self, ParticleIndexKey a0) -> bool
9613 has_attribute(Residue self, ObjectKey a0) -> bool
9615 return _IMP_atom.Residue_has_attribute(self, *args)
9618 def get_derivative(self, a0):
9619 """get_derivative(Residue self, FloatKey a0) -> double"""
9620 return _IMP_atom.Residue_get_derivative(self, a0)
9624 """get_name(Residue self) -> std::string"""
9625 return _IMP_atom.Residue_get_name(self)
9628 def clear_caches(self):
9629 """clear_caches(Residue self)"""
9630 return _IMP_atom.Residue_clear_caches(self)
9633 def set_name(self, a0):
9634 """set_name(Residue self, std::string a0)"""
9635 return _IMP_atom.Residue_set_name(self, a0)
9639 """set_check_level(Residue self, IMP::CheckLevel a0)"""
9640 return _IMP_atom.Residue_set_check_level(self, a0)
9643 def add_to_derivative(self, a0, a1, a2):
9644 """add_to_derivative(Residue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
9645 return _IMP_atom.Residue_add_to_derivative(self, a0, a1, a2)
9648 def set_is_optimized(self, a0, a1):
9649 """set_is_optimized(Residue self, FloatKey a0, bool a1)"""
9650 return _IMP_atom.Residue_set_is_optimized(self, a0, a1)
9653 def get_is_optimized(self, a0):
9654 """get_is_optimized(Residue self, FloatKey a0) -> bool"""
9655 return _IMP_atom.Residue_get_is_optimized(self, a0)
9659 """get_check_level(Residue self) -> IMP::CheckLevel"""
9660 return _IMP_atom.Residue_get_check_level(self)
9663 def __eq__(self, *args):
9665 __eq__(Residue self, Residue o) -> bool
9666 __eq__(Residue self, Particle d) -> bool
9668 return _IMP_atom.Residue___eq__(self, *args)
9671 def __ne__(self, *args):
9673 __ne__(Residue self, Residue o) -> bool
9674 __ne__(Residue self, Particle d) -> bool
9676 return _IMP_atom.Residue___ne__(self, *args)
9679 def __le__(self, *args):
9681 __le__(Residue self, Residue o) -> bool
9682 __le__(Residue self, Particle d) -> bool
9684 return _IMP_atom.Residue___le__(self, *args)
9687 def __lt__(self, *args):
9689 __lt__(Residue self, Residue o) -> bool
9690 __lt__(Residue self, Particle d) -> bool
9692 return _IMP_atom.Residue___lt__(self, *args)
9695 def __ge__(self, *args):
9697 __ge__(Residue self, Residue o) -> bool
9698 __ge__(Residue self, Particle d) -> bool
9700 return _IMP_atom.Residue___ge__(self, *args)
9703 def __gt__(self, *args):
9705 __gt__(Residue self, Residue o) -> bool
9706 __gt__(Residue self, Particle d) -> bool
9708 return _IMP_atom.Residue___gt__(self, *args)
9712 """__hash__(Residue self) -> std::size_t"""
9713 return _IMP_atom.Residue___hash__(self)
9717 """__str__(Residue self) -> std::string"""
9718 return _IMP_atom.Residue___str__(self)
9722 """__repr__(Residue self) -> std::string"""
9723 return _IMP_atom.Residue___repr__(self)
9725 __swig_destroy__ = _IMP_atom.delete_Residue
9726 __del__ =
lambda self:
None
9727 Residue_swigregister = _IMP_atom.Residue_swigregister
9728 Residue_swigregister(Residue)
9766 def Residue_setup_particle(*args):
9768 setup_particle(Model m, ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
9769 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
9770 setup_particle(Model m, ParticleIndex pi, ResidueType t, int index) -> Residue
9771 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
9772 setup_particle(Model m, ParticleIndex pi, ResidueType t) -> Residue
9773 setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
9774 setup_particle(Model m, ParticleIndex pi, Residue other) -> Residue
9775 Residue_setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
9777 return _IMP_atom.Residue_setup_particle(*args)
9779 def Residue_get_is_setup(*args):
9781 get_is_setup(_ParticleAdaptor p) -> bool
9782 Residue_get_is_setup(Model m, ParticleIndex pi) -> bool
9784 return _IMP_atom.Residue_get_is_setup(*args)
9786 def Residue_get_index_key():
9787 """Residue_get_index_key() -> IntKey"""
9788 return _IMP_atom.Residue_get_index_key()
9790 def Residue_get_residue_type_key():
9791 """Residue_get_residue_type_key() -> IntKey"""
9792 return _IMP_atom.Residue_get_residue_type_key()
9794 def Residue_get_insertion_code_key():
9795 """Residue_get_insertion_code_key() -> IntKey"""
9796 return _IMP_atom.Residue_get_insertion_code_key()
9800 """get_next_residue(Residue rd) -> Hierarchy"""
9801 return _IMP_atom.get_next_residue(rd)
9804 """get_previous_residue(Residue rd) -> Hierarchy"""
9805 return _IMP_atom.get_previous_residue(rd)
9808 """get_one_letter_code(ResidueType c) -> char"""
9809 return _IMP_atom.get_one_letter_code(c)
9811 _IMP_atom.BALLS_swigconstant(_IMP_atom)
9812 BALLS = _IMP_atom.BALLS
9814 _IMP_atom.DENSITIES_swigconstant(_IMP_atom)
9815 DENSITIES = _IMP_atom.DENSITIES
9816 class Representation(Hierarchy):
9817 """Proxy of C++ IMP::atom::Representation class"""
9818 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9820 def setup_particle(*args):
9822 setup_particle(Model m, ParticleIndex pi) -> Representation
9823 setup_particle(_ParticleAdaptor decorator) -> Representation
9824 setup_particle(Model m, ParticleIndex pi, double resolution) -> Representation
9825 setup_particle(_ParticleAdaptor decorator, double resolution) -> Representation
9826 setup_particle(Model m, ParticleIndex pi, Representation other) -> Representation
9827 setup_particle(_ParticleAdaptor decorator, Representation other) -> Representation
9829 return _IMP_atom.Representation_setup_particle(*args)
9831 setup_particle = staticmethod(setup_particle)
9833 def __init__(self, *args):
9835 __init__(IMP::atom::Representation self) -> Representation
9836 __init__(IMP::atom::Representation self, Model m, ParticleIndex id) -> Representation
9837 __init__(IMP::atom::Representation self, _ParticleAdaptor d) -> Representation
9839 this = _IMP_atom.new_Representation(*args)
9841 self.this.append(this)
9845 def show(self, *args):
9847 show(Representation self, _ostream out)
9848 show(Representation self)
9850 return _IMP_atom.Representation_show(self, *args)
9853 def get_is_setup(*args):
9855 get_is_setup(_ParticleAdaptor p) -> bool
9856 get_is_setup(Model m, ParticleIndex pi) -> bool
9858 return _IMP_atom.Representation_get_is_setup(*args)
9860 get_is_setup = staticmethod(get_is_setup)
9864 get_representation(Representation self, double resolution, IMP::atom::RepresentationType type) -> Hierarchy
9865 get_representation(Representation self, double resolution) -> Hierarchy
9867 return _IMP_atom.Representation_get_representation(self, *args)
9870 def get_representations(self, *args):
9872 get_representations(Representation self, IMP::atom::RepresentationType type) -> IMP::atom::Hierarchies
9873 get_representations(Representation self) -> IMP::atom::Hierarchies
9875 return _IMP_atom.Representation_get_representations(self, *args)
9878 def add_representation(self, *args):
9880 add_representation(Representation self, _ParticleIndexAdaptor rep, IMP::atom::RepresentationType type, double resolution=-1)
9881 add_representation(Representation self, _ParticleIndexAdaptor rep, IMP::atom::RepresentationType type)
9882 add_representation(Representation self, _ParticleIndexAdaptor rep)
9884 return _IMP_atom.Representation_add_representation(self, *args)
9887 def get_resolutions(self, *args):
9889 get_resolutions(Representation self, IMP::atom::RepresentationType type) -> IMP::Floats
9890 get_resolutions(Representation self) -> IMP::Floats
9892 return _IMP_atom.Representation_get_resolutions(self, *args)
9895 def remove_representation(self, rep):
9896 """remove_representation(Representation self, _ParticleIndexAdaptor rep)"""
9897 return _IMP_atom.Representation_remove_representation(self, rep)
9900 def update_parents(self):
9901 """update_parents(Representation self)"""
9902 return _IMP_atom.Representation_update_parents(self)
9905 def add_attribute(self, *args):
9907 add_attribute(Representation self, FloatKey k, IMP::Float v, bool opt)
9908 add_attribute(Representation self, FloatKey a0, IMP::Float a1)
9909 add_attribute(Representation self, IntKey a0, IMP::Int a1)
9910 add_attribute(Representation self, FloatsKey a0, IMP::Floats a1)
9911 add_attribute(Representation self, IntsKey a0, IMP::Ints a1)
9912 add_attribute(Representation self, StringKey a0, IMP::String a1)
9913 add_attribute(Representation self, ParticleIndexKey a0, Particle a1)
9914 add_attribute(Representation self, ObjectKey a0, Object a1)
9916 return _IMP_atom.Representation_add_attribute(self, *args)
9919 def get_value(self, *args):
9921 get_value(Representation self, FloatKey a0) -> IMP::Float
9922 get_value(Representation self, IntKey a0) -> IMP::Int
9923 get_value(Representation self, FloatsKey a0) -> IMP::Floats
9924 get_value(Representation self, IntsKey a0) -> IMP::Ints
9925 get_value(Representation self, StringKey a0) -> IMP::String
9926 get_value(Representation self, ParticleIndexKey a0) -> Particle
9927 get_value(Representation self, ObjectKey a0) -> Object
9929 return _IMP_atom.Representation_get_value(self, *args)
9932 def set_value(self, *args):
9934 set_value(Representation self, FloatKey a0, IMP::Float a1)
9935 set_value(Representation self, IntKey a0, IMP::Int a1)
9936 set_value(Representation self, FloatsKey a0, IMP::Floats a1)
9937 set_value(Representation self, IntsKey a0, IMP::Ints a1)
9938 set_value(Representation self, StringKey a0, IMP::String a1)
9939 set_value(Representation self, ParticleIndexKey a0, Particle a1)
9940 set_value(Representation self, ObjectKey a0, Object a1)
9942 return _IMP_atom.Representation_set_value(self, *args)
9945 def remove_attribute(self, *args):
9947 remove_attribute(Representation self, FloatKey a0)
9948 remove_attribute(Representation self, IntKey a0)
9949 remove_attribute(Representation self, FloatsKey a0)
9950 remove_attribute(Representation self, IntsKey a0)
9951 remove_attribute(Representation self, StringKey a0)
9952 remove_attribute(Representation self, ParticleIndexKey a0)
9953 remove_attribute(Representation self, ObjectKey a0)
9955 return _IMP_atom.Representation_remove_attribute(self, *args)
9958 def has_attribute(self, *args):
9960 has_attribute(Representation self, FloatKey a0) -> bool
9961 has_attribute(Representation self, IntKey a0) -> bool
9962 has_attribute(Representation self, FloatsKey a0) -> bool
9963 has_attribute(Representation self, IntsKey a0) -> bool
9964 has_attribute(Representation self, StringKey a0) -> bool
9965 has_attribute(Representation self, ParticleIndexKey a0) -> bool
9966 has_attribute(Representation self, ObjectKey a0) -> bool
9968 return _IMP_atom.Representation_has_attribute(self, *args)
9971 def get_derivative(self, a0):
9972 """get_derivative(Representation self, FloatKey a0) -> double"""
9973 return _IMP_atom.Representation_get_derivative(self, a0)
9977 """get_name(Representation self) -> std::string"""
9978 return _IMP_atom.Representation_get_name(self)
9981 def clear_caches(self):
9982 """clear_caches(Representation self)"""
9983 return _IMP_atom.Representation_clear_caches(self)
9986 def set_name(self, a0):
9987 """set_name(Representation self, std::string a0)"""
9988 return _IMP_atom.Representation_set_name(self, a0)
9992 """set_check_level(Representation self, IMP::CheckLevel a0)"""
9993 return _IMP_atom.Representation_set_check_level(self, a0)
9996 def add_to_derivative(self, a0, a1, a2):
9997 """add_to_derivative(Representation self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
9998 return _IMP_atom.Representation_add_to_derivative(self, a0, a1, a2)
10001 def set_is_optimized(self, a0, a1):
10002 """set_is_optimized(Representation self, FloatKey a0, bool a1)"""
10003 return _IMP_atom.Representation_set_is_optimized(self, a0, a1)
10006 def get_is_optimized(self, a0):
10007 """get_is_optimized(Representation self, FloatKey a0) -> bool"""
10008 return _IMP_atom.Representation_get_is_optimized(self, a0)
10012 """get_check_level(Representation self) -> IMP::CheckLevel"""
10013 return _IMP_atom.Representation_get_check_level(self)
10016 def __eq__(self, *args):
10018 __eq__(Representation self, Representation o) -> bool
10019 __eq__(Representation self, Particle d) -> bool
10021 return _IMP_atom.Representation___eq__(self, *args)
10024 def __ne__(self, *args):
10026 __ne__(Representation self, Representation o) -> bool
10027 __ne__(Representation self, Particle d) -> bool
10029 return _IMP_atom.Representation___ne__(self, *args)
10032 def __le__(self, *args):
10034 __le__(Representation self, Representation o) -> bool
10035 __le__(Representation self, Particle d) -> bool
10037 return _IMP_atom.Representation___le__(self, *args)
10040 def __lt__(self, *args):
10042 __lt__(Representation self, Representation o) -> bool
10043 __lt__(Representation self, Particle d) -> bool
10045 return _IMP_atom.Representation___lt__(self, *args)
10048 def __ge__(self, *args):
10050 __ge__(Representation self, Representation o) -> bool
10051 __ge__(Representation self, Particle d) -> bool
10053 return _IMP_atom.Representation___ge__(self, *args)
10056 def __gt__(self, *args):
10058 __gt__(Representation self, Representation o) -> bool
10059 __gt__(Representation self, Particle d) -> bool
10061 return _IMP_atom.Representation___gt__(self, *args)
10064 def __hash__(self):
10065 """__hash__(Representation self) -> std::size_t"""
10066 return _IMP_atom.Representation___hash__(self)
10070 """__str__(Representation self) -> std::string"""
10071 return _IMP_atom.Representation___str__(self)
10074 def __repr__(self):
10075 """__repr__(Representation self) -> std::string"""
10076 return _IMP_atom.Representation___repr__(self)
10078 __swig_destroy__ = _IMP_atom.delete_Representation
10079 __del__ =
lambda self:
None
10080 Representation_swigregister = _IMP_atom.Representation_swigregister
10081 Representation_swigregister(Representation)
10082 ALL_RESOLUTIONS = cvar.ALL_RESOLUTIONS
10084 def Representation_setup_particle(*args):
10086 setup_particle(Model m, ParticleIndex pi) -> Representation
10087 setup_particle(_ParticleAdaptor decorator) -> Representation
10088 setup_particle(Model m, ParticleIndex pi, double resolution) -> Representation
10089 setup_particle(_ParticleAdaptor decorator, double resolution) -> Representation
10090 setup_particle(Model m, ParticleIndex pi, Representation other) -> Representation
10091 Representation_setup_particle(_ParticleAdaptor decorator, Representation other) -> Representation
10093 return _IMP_atom.Representation_setup_particle(*args)
10095 def Representation_get_is_setup(*args):
10097 get_is_setup(_ParticleAdaptor p) -> bool
10098 Representation_get_is_setup(Model m, ParticleIndex pi) -> bool
10100 return _IMP_atom.Representation_get_is_setup(*args)
10105 get_resolution(Model m, ParticleIndex pi) -> double
10106 get_resolution(Hierarchy h) -> double
10108 return _IMP_atom.get_resolution(*args)
10112 get_representation(Hierarchy h, bool nothrow=False) -> Representation
10113 get_representation(Hierarchy h) -> Representation
10115 return _IMP_atom.get_representation(h, nothrow)
10119 show_with_representations(Hierarchy h, _ostream out)
10120 show_with_representations(Hierarchy h)
10122 return _IMP_atom.show_with_representations(*args)
10123 class State(Hierarchy):
10124 """Proxy of C++ IMP::atom::State class"""
10125 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10127 def setup_particle(*args):
10129 setup_particle(Model m, ParticleIndex pi, unsigned int index) -> State
10130 setup_particle(_ParticleAdaptor decorator, unsigned int index) -> State
10131 setup_particle(Model m, ParticleIndex pi, State other) -> State
10132 setup_particle(_ParticleAdaptor decorator, State other) -> State
10134 return _IMP_atom.State_setup_particle(*args)
10136 setup_particle = staticmethod(setup_particle)
10138 def __init__(self, *args):
10140 __init__(IMP::atom::State self) -> State
10141 __init__(IMP::atom::State self, Model m, ParticleIndex id) -> State
10142 __init__(IMP::atom::State self, _ParticleAdaptor d) -> State
10144 this = _IMP_atom.new_State(*args)
10146 self.this.append(this)
10150 def show(self, *args):
10152 show(State self, _ostream out)
10155 return _IMP_atom.State_show(self, *args)
10158 def get_is_setup(*args):
10160 get_is_setup(_ParticleAdaptor p) -> bool
10161 get_is_setup(Model m, ParticleIndex pi) -> bool
10163 return _IMP_atom.State_get_is_setup(*args)
10165 get_is_setup = staticmethod(get_is_setup)
10168 """get_state_index(State self) -> unsigned int"""
10169 return _IMP_atom.State_get_state_index(self)
10172 def add_attribute(self, *args):
10174 add_attribute(State self, FloatKey k, IMP::Float v, bool opt)
10175 add_attribute(State self, FloatKey a0, IMP::Float a1)
10176 add_attribute(State self, IntKey a0, IMP::Int a1)
10177 add_attribute(State self, FloatsKey a0, IMP::Floats a1)
10178 add_attribute(State self, IntsKey a0, IMP::Ints a1)
10179 add_attribute(State self, StringKey a0, IMP::String a1)
10180 add_attribute(State self, ParticleIndexKey a0, Particle a1)
10181 add_attribute(State self, ObjectKey a0, Object a1)
10183 return _IMP_atom.State_add_attribute(self, *args)
10186 def get_value(self, *args):
10188 get_value(State self, FloatKey a0) -> IMP::Float
10189 get_value(State self, IntKey a0) -> IMP::Int
10190 get_value(State self, FloatsKey a0) -> IMP::Floats
10191 get_value(State self, IntsKey a0) -> IMP::Ints
10192 get_value(State self, StringKey a0) -> IMP::String
10193 get_value(State self, ParticleIndexKey a0) -> Particle
10194 get_value(State self, ObjectKey a0) -> Object
10196 return _IMP_atom.State_get_value(self, *args)
10199 def set_value(self, *args):
10201 set_value(State self, FloatKey a0, IMP::Float a1)
10202 set_value(State self, IntKey a0, IMP::Int a1)
10203 set_value(State self, FloatsKey a0, IMP::Floats a1)
10204 set_value(State self, IntsKey a0, IMP::Ints a1)
10205 set_value(State self, StringKey a0, IMP::String a1)
10206 set_value(State self, ParticleIndexKey a0, Particle a1)
10207 set_value(State self, ObjectKey a0, Object a1)
10209 return _IMP_atom.State_set_value(self, *args)
10212 def remove_attribute(self, *args):
10214 remove_attribute(State self, FloatKey a0)
10215 remove_attribute(State self, IntKey a0)
10216 remove_attribute(State self, FloatsKey a0)
10217 remove_attribute(State self, IntsKey a0)
10218 remove_attribute(State self, StringKey a0)
10219 remove_attribute(State self, ParticleIndexKey a0)
10220 remove_attribute(State self, ObjectKey a0)
10222 return _IMP_atom.State_remove_attribute(self, *args)
10225 def has_attribute(self, *args):
10227 has_attribute(State self, FloatKey a0) -> bool
10228 has_attribute(State self, IntKey a0) -> bool
10229 has_attribute(State self, FloatsKey a0) -> bool
10230 has_attribute(State self, IntsKey a0) -> bool
10231 has_attribute(State self, StringKey a0) -> bool
10232 has_attribute(State self, ParticleIndexKey a0) -> bool
10233 has_attribute(State self, ObjectKey a0) -> bool
10235 return _IMP_atom.State_has_attribute(self, *args)
10238 def get_derivative(self, a0):
10239 """get_derivative(State self, FloatKey a0) -> double"""
10240 return _IMP_atom.State_get_derivative(self, a0)
10243 def get_name(self):
10244 """get_name(State self) -> std::string"""
10245 return _IMP_atom.State_get_name(self)
10248 def clear_caches(self):
10249 """clear_caches(State self)"""
10250 return _IMP_atom.State_clear_caches(self)
10253 def set_name(self, a0):
10254 """set_name(State self, std::string a0)"""
10255 return _IMP_atom.State_set_name(self, a0)
10259 """set_check_level(State self, IMP::CheckLevel a0)"""
10260 return _IMP_atom.State_set_check_level(self, a0)
10263 def add_to_derivative(self, a0, a1, a2):
10264 """add_to_derivative(State self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
10265 return _IMP_atom.State_add_to_derivative(self, a0, a1, a2)
10268 def set_is_optimized(self, a0, a1):
10269 """set_is_optimized(State self, FloatKey a0, bool a1)"""
10270 return _IMP_atom.State_set_is_optimized(self, a0, a1)
10273 def get_is_optimized(self, a0):
10274 """get_is_optimized(State self, FloatKey a0) -> bool"""
10275 return _IMP_atom.State_get_is_optimized(self, a0)
10279 """get_check_level(State self) -> IMP::CheckLevel"""
10280 return _IMP_atom.State_get_check_level(self)
10283 def __eq__(self, *args):
10285 __eq__(State self, State o) -> bool
10286 __eq__(State self, Particle d) -> bool
10288 return _IMP_atom.State___eq__(self, *args)
10291 def __ne__(self, *args):
10293 __ne__(State self, State o) -> bool
10294 __ne__(State self, Particle d) -> bool
10296 return _IMP_atom.State___ne__(self, *args)
10299 def __le__(self, *args):
10301 __le__(State self, State o) -> bool
10302 __le__(State self, Particle d) -> bool
10304 return _IMP_atom.State___le__(self, *args)
10307 def __lt__(self, *args):
10309 __lt__(State self, State o) -> bool
10310 __lt__(State self, Particle d) -> bool
10312 return _IMP_atom.State___lt__(self, *args)
10315 def __ge__(self, *args):
10317 __ge__(State self, State o) -> bool
10318 __ge__(State self, Particle d) -> bool
10320 return _IMP_atom.State___ge__(self, *args)
10323 def __gt__(self, *args):
10325 __gt__(State self, State o) -> bool
10326 __gt__(State self, Particle d) -> bool
10328 return _IMP_atom.State___gt__(self, *args)
10331 def __hash__(self):
10332 """__hash__(State self) -> std::size_t"""
10333 return _IMP_atom.State___hash__(self)
10337 """__str__(State self) -> std::string"""
10338 return _IMP_atom.State___str__(self)
10341 def __repr__(self):
10342 """__repr__(State self) -> std::string"""
10343 return _IMP_atom.State___repr__(self)
10345 __swig_destroy__ = _IMP_atom.delete_State
10346 __del__ =
lambda self:
None
10347 State_swigregister = _IMP_atom.State_swigregister
10348 State_swigregister(State)
10350 def State_setup_particle(*args):
10352 setup_particle(Model m, ParticleIndex pi, unsigned int index) -> State
10353 setup_particle(_ParticleAdaptor decorator, unsigned int index) -> State
10354 setup_particle(Model m, ParticleIndex pi, State other) -> State
10355 State_setup_particle(_ParticleAdaptor decorator, State other) -> State
10357 return _IMP_atom.State_setup_particle(*args)
10359 def State_get_is_setup(*args):
10361 get_is_setup(_ParticleAdaptor p) -> bool
10362 State_get_is_setup(Model m, ParticleIndex pi) -> bool
10364 return _IMP_atom.State_get_is_setup(*args)
10368 """get_state_index(Hierarchy h) -> int"""
10369 return _IMP_atom.get_state_index(h)
10372 """get_phi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
10373 return _IMP_atom.get_phi_dihedral_atoms(rd)
10376 """get_psi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
10377 return _IMP_atom.get_psi_dihedral_atoms(rd)
10380 """get_omega_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
10381 return _IMP_atom.get_omega_dihedral_atoms(rd)
10384 """get_chi_dihedral_atom_types(ResidueType rt) -> IMP::Vector< IMP::atom::AtomTypes >"""
10385 return _IMP_atom.get_chi_dihedral_atom_types(rt)
10388 """get_chi_dihedral_atoms(Residue rd) -> IMP::Vector< IMP::atom::Atoms >"""
10389 return _IMP_atom.get_chi_dihedral_atoms(rd)
10392 """get_chi_dihedral_particle_indexes(Residue rd) -> IMP::ParticleIndexQuads"""
10393 return _IMP_atom.get_chi_dihedral_particle_indexes(rd)
10394 class Molecule(Hierarchy):
10395 """Proxy of C++ IMP::atom::Molecule class"""
10396 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10398 def __init__(self, *args):
10400 __init__(IMP::atom::Molecule self) -> Molecule
10401 __init__(IMP::atom::Molecule self, Model m, ParticleIndex id) -> Molecule
10402 __init__(IMP::atom::Molecule self, _ParticleAdaptor d) -> Molecule
10404 this = _IMP_atom.new_Molecule(*args)
10406 self.this.append(this)
10410 def show(self, *args):
10412 show(Molecule self, _ostream out)
10413 show(Molecule self)
10415 return _IMP_atom.Molecule_show(self, *args)
10418 def setup_particle(*args):
10420 setup_particle(Model m, ParticleIndex pi) -> Molecule
10421 setup_particle(_ParticleAdaptor decorator) -> Molecule
10422 setup_particle(Model m, ParticleIndex pi, Molecule other) -> Molecule
10423 setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
10425 return _IMP_atom.Molecule_setup_particle(*args)
10427 setup_particle = staticmethod(setup_particle)
10429 def get_is_setup(*args):
10431 get_is_setup(_ParticleAdaptor p) -> bool
10432 get_is_setup(Model m, ParticleIndex pi) -> bool
10434 return _IMP_atom.Molecule_get_is_setup(*args)
10436 get_is_setup = staticmethod(get_is_setup)
10438 def add_attribute(self, *args):
10440 add_attribute(Molecule self, FloatKey k, IMP::Float v, bool opt)
10441 add_attribute(Molecule self, FloatKey a0, IMP::Float a1)
10442 add_attribute(Molecule self, IntKey a0, IMP::Int a1)
10443 add_attribute(Molecule self, FloatsKey a0, IMP::Floats a1)
10444 add_attribute(Molecule self, IntsKey a0, IMP::Ints a1)
10445 add_attribute(Molecule self, StringKey a0, IMP::String a1)
10446 add_attribute(Molecule self, ParticleIndexKey a0, Particle a1)
10447 add_attribute(Molecule self, ObjectKey a0, Object a1)
10449 return _IMP_atom.Molecule_add_attribute(self, *args)
10452 def get_value(self, *args):
10454 get_value(Molecule self, FloatKey a0) -> IMP::Float
10455 get_value(Molecule self, IntKey a0) -> IMP::Int
10456 get_value(Molecule self, FloatsKey a0) -> IMP::Floats
10457 get_value(Molecule self, IntsKey a0) -> IMP::Ints
10458 get_value(Molecule self, StringKey a0) -> IMP::String
10459 get_value(Molecule self, ParticleIndexKey a0) -> Particle
10460 get_value(Molecule self, ObjectKey a0) -> Object
10462 return _IMP_atom.Molecule_get_value(self, *args)
10465 def set_value(self, *args):
10467 set_value(Molecule self, FloatKey a0, IMP::Float a1)
10468 set_value(Molecule self, IntKey a0, IMP::Int a1)
10469 set_value(Molecule self, FloatsKey a0, IMP::Floats a1)
10470 set_value(Molecule self, IntsKey a0, IMP::Ints a1)
10471 set_value(Molecule self, StringKey a0, IMP::String a1)
10472 set_value(Molecule self, ParticleIndexKey a0, Particle a1)
10473 set_value(Molecule self, ObjectKey a0, Object a1)
10475 return _IMP_atom.Molecule_set_value(self, *args)
10478 def remove_attribute(self, *args):
10480 remove_attribute(Molecule self, FloatKey a0)
10481 remove_attribute(Molecule self, IntKey a0)
10482 remove_attribute(Molecule self, FloatsKey a0)
10483 remove_attribute(Molecule self, IntsKey a0)
10484 remove_attribute(Molecule self, StringKey a0)
10485 remove_attribute(Molecule self, ParticleIndexKey a0)
10486 remove_attribute(Molecule self, ObjectKey a0)
10488 return _IMP_atom.Molecule_remove_attribute(self, *args)
10491 def has_attribute(self, *args):
10493 has_attribute(Molecule self, FloatKey a0) -> bool
10494 has_attribute(Molecule self, IntKey a0) -> bool
10495 has_attribute(Molecule self, FloatsKey a0) -> bool
10496 has_attribute(Molecule self, IntsKey a0) -> bool
10497 has_attribute(Molecule self, StringKey a0) -> bool
10498 has_attribute(Molecule self, ParticleIndexKey a0) -> bool
10499 has_attribute(Molecule self, ObjectKey a0) -> bool
10501 return _IMP_atom.Molecule_has_attribute(self, *args)
10504 def get_derivative(self, a0):
10505 """get_derivative(Molecule self, FloatKey a0) -> double"""
10506 return _IMP_atom.Molecule_get_derivative(self, a0)
10509 def get_name(self):
10510 """get_name(Molecule self) -> std::string"""
10511 return _IMP_atom.Molecule_get_name(self)
10514 def clear_caches(self):
10515 """clear_caches(Molecule self)"""
10516 return _IMP_atom.Molecule_clear_caches(self)
10519 def set_name(self, a0):
10520 """set_name(Molecule self, std::string a0)"""
10521 return _IMP_atom.Molecule_set_name(self, a0)
10525 """set_check_level(Molecule self, IMP::CheckLevel a0)"""
10526 return _IMP_atom.Molecule_set_check_level(self, a0)
10529 def add_to_derivative(self, a0, a1, a2):
10530 """add_to_derivative(Molecule self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
10531 return _IMP_atom.Molecule_add_to_derivative(self, a0, a1, a2)
10534 def set_is_optimized(self, a0, a1):
10535 """set_is_optimized(Molecule self, FloatKey a0, bool a1)"""
10536 return _IMP_atom.Molecule_set_is_optimized(self, a0, a1)
10539 def get_is_optimized(self, a0):
10540 """get_is_optimized(Molecule self, FloatKey a0) -> bool"""
10541 return _IMP_atom.Molecule_get_is_optimized(self, a0)
10545 """get_check_level(Molecule self) -> IMP::CheckLevel"""
10546 return _IMP_atom.Molecule_get_check_level(self)
10549 def __eq__(self, *args):
10551 __eq__(Molecule self, Molecule o) -> bool
10552 __eq__(Molecule self, Particle d) -> bool
10554 return _IMP_atom.Molecule___eq__(self, *args)
10557 def __ne__(self, *args):
10559 __ne__(Molecule self, Molecule o) -> bool
10560 __ne__(Molecule self, Particle d) -> bool
10562 return _IMP_atom.Molecule___ne__(self, *args)
10565 def __le__(self, *args):
10567 __le__(Molecule self, Molecule o) -> bool
10568 __le__(Molecule self, Particle d) -> bool
10570 return _IMP_atom.Molecule___le__(self, *args)
10573 def __lt__(self, *args):
10575 __lt__(Molecule self, Molecule o) -> bool
10576 __lt__(Molecule self, Particle d) -> bool
10578 return _IMP_atom.Molecule___lt__(self, *args)
10581 def __ge__(self, *args):
10583 __ge__(Molecule self, Molecule o) -> bool
10584 __ge__(Molecule self, Particle d) -> bool
10586 return _IMP_atom.Molecule___ge__(self, *args)
10589 def __gt__(self, *args):
10591 __gt__(Molecule self, Molecule o) -> bool
10592 __gt__(Molecule self, Particle d) -> bool
10594 return _IMP_atom.Molecule___gt__(self, *args)
10597 def __hash__(self):
10598 """__hash__(Molecule self) -> std::size_t"""
10599 return _IMP_atom.Molecule___hash__(self)
10603 """__str__(Molecule self) -> std::string"""
10604 return _IMP_atom.Molecule___str__(self)
10607 def __repr__(self):
10608 """__repr__(Molecule self) -> std::string"""
10609 return _IMP_atom.Molecule___repr__(self)
10611 __swig_destroy__ = _IMP_atom.delete_Molecule
10612 __del__ =
lambda self:
None
10613 Molecule_swigregister = _IMP_atom.Molecule_swigregister
10614 Molecule_swigregister(Molecule)
10616 def Molecule_setup_particle(*args):
10618 setup_particle(Model m, ParticleIndex pi) -> Molecule
10619 setup_particle(_ParticleAdaptor decorator) -> Molecule
10620 setup_particle(Model m, ParticleIndex pi, Molecule other) -> Molecule
10621 Molecule_setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
10623 return _IMP_atom.Molecule_setup_particle(*args)
10625 def Molecule_get_is_setup(*args):
10627 get_is_setup(_ParticleAdaptor p) -> bool
10628 Molecule_get_is_setup(Model m, ParticleIndex pi) -> bool
10630 return _IMP_atom.Molecule_get_is_setup(*args)
10634 """get_molecule_name(Hierarchy h) -> std::string"""
10635 return _IMP_atom.get_molecule_name(h)
10636 class Copy(Molecule):
10637 """Proxy of C++ IMP::atom::Copy class"""
10638 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10640 def get_copy_index_key():
10641 """get_copy_index_key() -> IntKey"""
10642 return _IMP_atom.Copy_get_copy_index_key()
10644 get_copy_index_key = staticmethod(get_copy_index_key)
10646 def __init__(self, *args):
10648 __init__(IMP::atom::Copy self) -> Copy
10649 __init__(IMP::atom::Copy self, Model m, ParticleIndex id) -> Copy
10650 __init__(IMP::atom::Copy self, _ParticleAdaptor d) -> Copy
10652 this = _IMP_atom.new_Copy(*args)
10654 self.this.append(this)
10658 def show(self, *args):
10660 show(Copy self, _ostream out)
10663 return _IMP_atom.Copy_show(self, *args)
10666 def setup_particle(*args):
10668 setup_particle(Model m, ParticleIndex pi, IMP::Int number) -> Copy
10669 setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
10671 return _IMP_atom.Copy_setup_particle(*args)
10673 setup_particle = staticmethod(setup_particle)
10675 def get_is_setup(*args):
10677 get_is_setup(_ParticleAdaptor p) -> bool
10678 get_is_setup(Model m, ParticleIndex pi) -> bool
10680 return _IMP_atom.Copy_get_is_setup(*args)
10682 get_is_setup = staticmethod(get_is_setup)
10685 """get_copy_index(Copy self) -> int"""
10686 return _IMP_atom.Copy_get_copy_index(self)
10689 def add_attribute(self, *args):
10691 add_attribute(Copy self, FloatKey k, IMP::Float v, bool opt)
10692 add_attribute(Copy self, FloatKey a0, IMP::Float a1)
10693 add_attribute(Copy self, IntKey a0, IMP::Int a1)
10694 add_attribute(Copy self, FloatsKey a0, IMP::Floats a1)
10695 add_attribute(Copy self, IntsKey a0, IMP::Ints a1)
10696 add_attribute(Copy self, StringKey a0, IMP::String a1)
10697 add_attribute(Copy self, ParticleIndexKey a0, Particle a1)
10698 add_attribute(Copy self, ObjectKey a0, Object a1)
10700 return _IMP_atom.Copy_add_attribute(self, *args)
10703 def get_value(self, *args):
10705 get_value(Copy self, FloatKey a0) -> IMP::Float
10706 get_value(Copy self, IntKey a0) -> IMP::Int
10707 get_value(Copy self, FloatsKey a0) -> IMP::Floats
10708 get_value(Copy self, IntsKey a0) -> IMP::Ints
10709 get_value(Copy self, StringKey a0) -> IMP::String
10710 get_value(Copy self, ParticleIndexKey a0) -> Particle
10711 get_value(Copy self, ObjectKey a0) -> Object
10713 return _IMP_atom.Copy_get_value(self, *args)
10716 def set_value(self, *args):
10718 set_value(Copy self, FloatKey a0, IMP::Float a1)
10719 set_value(Copy self, IntKey a0, IMP::Int a1)
10720 set_value(Copy self, FloatsKey a0, IMP::Floats a1)
10721 set_value(Copy self, IntsKey a0, IMP::Ints a1)
10722 set_value(Copy self, StringKey a0, IMP::String a1)
10723 set_value(Copy self, ParticleIndexKey a0, Particle a1)
10724 set_value(Copy self, ObjectKey a0, Object a1)
10726 return _IMP_atom.Copy_set_value(self, *args)
10729 def remove_attribute(self, *args):
10731 remove_attribute(Copy self, FloatKey a0)
10732 remove_attribute(Copy self, IntKey a0)
10733 remove_attribute(Copy self, FloatsKey a0)
10734 remove_attribute(Copy self, IntsKey a0)
10735 remove_attribute(Copy self, StringKey a0)
10736 remove_attribute(Copy self, ParticleIndexKey a0)
10737 remove_attribute(Copy self, ObjectKey a0)
10739 return _IMP_atom.Copy_remove_attribute(self, *args)
10742 def has_attribute(self, *args):
10744 has_attribute(Copy self, FloatKey a0) -> bool
10745 has_attribute(Copy self, IntKey a0) -> bool
10746 has_attribute(Copy self, FloatsKey a0) -> bool
10747 has_attribute(Copy self, IntsKey a0) -> bool
10748 has_attribute(Copy self, StringKey a0) -> bool
10749 has_attribute(Copy self, ParticleIndexKey a0) -> bool
10750 has_attribute(Copy self, ObjectKey a0) -> bool
10752 return _IMP_atom.Copy_has_attribute(self, *args)
10755 def get_derivative(self, a0):
10756 """get_derivative(Copy self, FloatKey a0) -> double"""
10757 return _IMP_atom.Copy_get_derivative(self, a0)
10760 def get_name(self):
10761 """get_name(Copy self) -> std::string"""
10762 return _IMP_atom.Copy_get_name(self)
10765 def clear_caches(self):
10766 """clear_caches(Copy self)"""
10767 return _IMP_atom.Copy_clear_caches(self)
10770 def set_name(self, a0):
10771 """set_name(Copy self, std::string a0)"""
10772 return _IMP_atom.Copy_set_name(self, a0)
10776 """set_check_level(Copy self, IMP::CheckLevel a0)"""
10777 return _IMP_atom.Copy_set_check_level(self, a0)
10780 def add_to_derivative(self, a0, a1, a2):
10781 """add_to_derivative(Copy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
10782 return _IMP_atom.Copy_add_to_derivative(self, a0, a1, a2)
10785 def set_is_optimized(self, a0, a1):
10786 """set_is_optimized(Copy self, FloatKey a0, bool a1)"""
10787 return _IMP_atom.Copy_set_is_optimized(self, a0, a1)
10790 def get_is_optimized(self, a0):
10791 """get_is_optimized(Copy self, FloatKey a0) -> bool"""
10792 return _IMP_atom.Copy_get_is_optimized(self, a0)
10796 """get_check_level(Copy self) -> IMP::CheckLevel"""
10797 return _IMP_atom.Copy_get_check_level(self)
10800 def __eq__(self, *args):
10802 __eq__(Copy self, Copy o) -> bool
10803 __eq__(Copy self, Particle d) -> bool
10805 return _IMP_atom.Copy___eq__(self, *args)
10808 def __ne__(self, *args):
10810 __ne__(Copy self, Copy o) -> bool
10811 __ne__(Copy self, Particle d) -> bool
10813 return _IMP_atom.Copy___ne__(self, *args)
10816 def __le__(self, *args):
10818 __le__(Copy self, Copy o) -> bool
10819 __le__(Copy self, Particle d) -> bool
10821 return _IMP_atom.Copy___le__(self, *args)
10824 def __lt__(self, *args):
10826 __lt__(Copy self, Copy o) -> bool
10827 __lt__(Copy self, Particle d) -> bool
10829 return _IMP_atom.Copy___lt__(self, *args)
10832 def __ge__(self, *args):
10834 __ge__(Copy self, Copy o) -> bool
10835 __ge__(Copy self, Particle d) -> bool
10837 return _IMP_atom.Copy___ge__(self, *args)
10840 def __gt__(self, *args):
10842 __gt__(Copy self, Copy o) -> bool
10843 __gt__(Copy self, Particle d) -> bool
10845 return _IMP_atom.Copy___gt__(self, *args)
10848 def __hash__(self):
10849 """__hash__(Copy self) -> std::size_t"""
10850 return _IMP_atom.Copy___hash__(self)
10854 """__str__(Copy self) -> std::string"""
10855 return _IMP_atom.Copy___str__(self)
10858 def __repr__(self):
10859 """__repr__(Copy self) -> std::string"""
10860 return _IMP_atom.Copy___repr__(self)
10862 __swig_destroy__ = _IMP_atom.delete_Copy
10863 __del__ =
lambda self:
None
10864 Copy_swigregister = _IMP_atom.Copy_swigregister
10865 Copy_swigregister(Copy)
10867 def Copy_get_copy_index_key():
10868 """Copy_get_copy_index_key() -> IntKey"""
10869 return _IMP_atom.Copy_get_copy_index_key()
10871 def Copy_setup_particle(*args):
10873 setup_particle(Model m, ParticleIndex pi, IMP::Int number) -> Copy
10874 Copy_setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
10876 return _IMP_atom.Copy_setup_particle(*args)
10878 def Copy_get_is_setup(*args):
10880 get_is_setup(_ParticleAdaptor p) -> bool
10881 Copy_get_is_setup(Model m, ParticleIndex pi) -> bool
10883 return _IMP_atom.Copy_get_is_setup(*args)
10887 """get_copy_index(Hierarchy h) -> int"""
10888 return _IMP_atom.get_copy_index(h)
10889 class Selection(IMP._ParticleIndexesAdaptor):
10890 """Proxy of C++ IMP::atom::Selection class"""
10891 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10892 NONE = _IMP_atom.Selection_NONE
10893 C = _IMP_atom.Selection_C
10894 N = _IMP_atom.Selection_N
10896 def __init__(self, *args):
10898 __init__(IMP::atom::Selection self) -> Selection
10899 __init__(IMP::atom::Selection self, Hierarchy h) -> Selection
10900 __init__(IMP::atom::Selection self, Particle h) -> Selection
10901 __init__(IMP::atom::Selection self, Model m, IMP::ParticleIndexes const & pis) -> Selection
10902 __init__(IMP::atom::Selection self, IMP::ParticlesTemp const & h) -> Selection
10904 this = _IMP_atom.new_Selection(*args)
10906 self.this.append(this)
10911 """create_clone(Selection self) -> Selection"""
10912 return _IMP_atom.Selection_create_clone(self)
10915 def get_hierarchies(self):
10916 """get_hierarchies(Selection self) -> IMP::atom::Hierarchies"""
10917 return _IMP_atom.Selection_get_hierarchies(self)
10920 def set_molecules(self, mols):
10921 """set_molecules(Selection self, IMP::Strings mols)"""
10922 return _IMP_atom.Selection_set_molecules(self, mols)
10925 def set_resolution(self, r):
10926 """set_resolution(Selection self, double r)"""
10927 return _IMP_atom.Selection_set_resolution(self, r)
10930 def set_representation_type(self, t):
10931 """set_representation_type(Selection self, IMP::atom::RepresentationType t)"""
10932 return _IMP_atom.Selection_set_representation_type(self, t)
10935 def set_state_index(self, state):
10936 """set_state_index(Selection self, int state)"""
10937 return _IMP_atom.Selection_set_state_index(self, state)
10940 def set_state_indexes(self, states):
10941 """set_state_indexes(Selection self, IMP::Ints states)"""
10942 return _IMP_atom.Selection_set_state_indexes(self, states)
10945 def set_terminus(self, t):
10946 """set_terminus(Selection self, IMP::atom::Selection::Terminus t)"""
10947 return _IMP_atom.Selection_set_terminus(self, t)
10950 def set_element(self, e):
10951 """set_element(Selection self, IMP::atom::Element e)"""
10952 return _IMP_atom.Selection_set_element(self, e)
10955 def set_chain_ids(self, chains):
10956 """set_chain_ids(Selection self, IMP::Strings chains)"""
10957 return _IMP_atom.Selection_set_chain_ids(self, chains)
10960 def set_chains(self, chains):
10961 """set_chains(Selection self, IMP::Strings chains)"""
10962 return _IMP_atom.Selection_set_chains(self, chains)
10965 def set_residue_indexes(self, indexes):
10966 """set_residue_indexes(Selection self, IMP::Ints indexes)"""
10967 return _IMP_atom.Selection_set_residue_indexes(self, indexes)
10970 def set_atom_types(self, types):
10971 """set_atom_types(Selection self, IMP::atom::AtomTypes types)"""
10972 return _IMP_atom.Selection_set_atom_types(self, types)
10975 def set_residue_types(self, types):
10976 """set_residue_types(Selection self, IMP::atom::ResidueTypes types)"""
10977 return _IMP_atom.Selection_set_residue_types(self, types)
10980 def set_domains(self, names):
10981 """set_domains(Selection self, IMP::Strings names)"""
10982 return _IMP_atom.Selection_set_domains(self, names)
10985 def set_molecule(self, mol):
10986 """set_molecule(Selection self, std::string mol)"""
10987 return _IMP_atom.Selection_set_molecule(self, mol)
10990 def set_chain_id(self, c):
10991 """set_chain_id(Selection self, std::string c)"""
10992 return _IMP_atom.Selection_set_chain_id(self, c)
10995 def set_chain(self, c):
10996 """set_chain(Selection self, std::string c)"""
10997 return _IMP_atom.Selection_set_chain(self, c)
11000 def set_residue_index(self, i):
11001 """set_residue_index(Selection self, int i)"""
11002 return _IMP_atom.Selection_set_residue_index(self, i)
11005 def set_atom_type(self, types):
11006 """set_atom_type(Selection self, AtomType types)"""
11007 return _IMP_atom.Selection_set_atom_type(self, types)
11010 def set_residue_type(self, type):
11011 """set_residue_type(Selection self, ResidueType type)"""
11012 return _IMP_atom.Selection_set_residue_type(self, type)
11015 def set_domain(self, name):
11016 """set_domain(Selection self, std::string name)"""
11017 return _IMP_atom.Selection_set_domain(self, name)
11020 def set_copy_index(self, copy):
11021 """set_copy_index(Selection self, unsigned int copy)"""
11022 return _IMP_atom.Selection_set_copy_index(self, copy)
11025 def set_copy_indexes(self, copies):
11026 """set_copy_indexes(Selection self, IMP::Ints copies)"""
11027 return _IMP_atom.Selection_set_copy_indexes(self, copies)
11030 def set_particle_type(self, t):
11031 """set_particle_type(Selection self, ParticleType t)"""
11032 return _IMP_atom.Selection_set_particle_type(self, t)
11035 def set_particle_types(self, t):
11036 """set_particle_types(Selection self, IMP::core::ParticleTypes t)"""
11037 return _IMP_atom.Selection_set_particle_types(self, t)
11040 def set_hierarchy_types(self, types):
11041 """set_hierarchy_types(Selection self, IMP::Ints types)"""
11042 return _IMP_atom.Selection_set_hierarchy_types(self, types)
11045 def set_intersection(self, s):
11046 """set_intersection(Selection self, Selection s)"""
11047 return _IMP_atom.Selection_set_intersection(self, s)
11050 def set_union(self, s):
11051 """set_union(Selection self, Selection s)"""
11052 return _IMP_atom.Selection_set_union(self, s)
11055 def set_symmetric_difference(self, s):
11056 """set_symmetric_difference(Selection self, Selection s)"""
11057 return _IMP_atom.Selection_set_symmetric_difference(self, s)
11060 def set_difference(self, s):
11061 """set_difference(Selection self, Selection s)"""
11062 return _IMP_atom.Selection_set_difference(self, s)
11065 def get_selected_particles(self, with_representation=True):
11067 get_selected_particles(Selection self, bool with_representation=True) -> IMP::ParticlesTemp
11068 get_selected_particles(Selection self) -> IMP::ParticlesTemp
11070 return _IMP_atom.Selection_get_selected_particles(self, with_representation)
11073 def get_selected_particle_indexes(self, with_representation=True):
11075 get_selected_particle_indexes(Selection self, bool with_representation=True) -> IMP::ParticleIndexes
11076 get_selected_particle_indexes(Selection self) -> IMP::ParticleIndexes
11078 return _IMP_atom.Selection_get_selected_particle_indexes(self, with_representation)
11081 def show(self, *args):
11083 show(Selection self, _ostream out)
11084 show(Selection self)
11086 return _IMP_atom.Selection_show(self, *args)
11090 """__str__(Selection self) -> std::string"""
11091 return _IMP_atom.Selection___str__(self)
11094 def __repr__(self):
11095 """__repr__(Selection self) -> std::string"""
11096 return _IMP_atom.Selection___repr__(self)
11099 def __init__(self, hierarchy=None,
11100 hierarchies=
None, **params):
11101 if hierarchy
and hierarchies:
11102 raise RuntimeError(
"You can't pass both hierarchy and hierarchies to Selection")
11104 this = _IMP_atom.new_Selection(hierarchy)
11105 try: self.this.append(this)
11106 except: self.this = this
11108 this = _IMP_atom.new_Selection(hierarchies)
11109 try: self.this.append(this)
11110 except: self.this = this
11112 raise ValueError(
"Either hierarchy or hierarchies must be provided.")
11113 for k
in params.keys():
11114 eval(
"self.set_%s(params[k])"%k)
11116 def union(self, s):
11117 news = self.create_clone()
11118 news.union_update(s)
11120 def intersection(self, s):
11121 news = self.create_clone()
11122 news.intersection_update(s)
11124 def symmetric_difference(self, s):
11125 news = self.create_clone()
11126 news.symmetric_difference_update(s)
11128 def difference(self, s):
11129 news = self.create_clone()
11130 news.difference_update(s)
11132 def union_update(self, s):
11135 def intersection_update(self, s):
11136 self.set_intersection(s)
11138 def symmetric_difference_update(self, s):
11139 self.set_symmetric_difference(s)
11141 def difference_update(self, s):
11142 self.set_difference(s)
11145 __and__ = intersection
11146 __xor__ = symmetric_difference
11147 __sub__ = difference
11148 __ior__ = union_update
11149 __iand__ = intersection_update
11150 __ixor__ = symmetric_difference_update
11151 __isub__ = difference_update
11153 __swig_destroy__ = _IMP_atom.delete_Selection
11154 __del__ =
lambda self:
None
11155 Selection_swigregister = _IMP_atom.Selection_swigregister
11156 Selection_swigregister(Selection)
11161 create_distance_restraint(Selection n0, Selection n1, double x0, double k, std::string name) -> Restraint
11162 create_distance_restraint(Selection n0, Selection n1, double x0, double k) -> Restraint
11164 return _IMP_atom.create_distance_restraint(*args)
11168 create_connectivity_restraint(IMP::atom::Selections const & s, double k, std::string name) -> Restraint
11169 create_connectivity_restraint(IMP::atom::Selections const & s, double k) -> Restraint
11170 create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k, std::string name) -> Restraint
11171 create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k) -> Restraint
11173 return _IMP_atom.create_connectivity_restraint(*args)
11177 create_internal_connectivity_restraint(Selection s, double k, std::string name) -> Restraint
11178 create_internal_connectivity_restraint(Selection s, double k) -> Restraint
11179 create_internal_connectivity_restraint(Selection s, double x0, double k, std::string name) -> Restraint
11180 create_internal_connectivity_restraint(Selection s, double x0, double k) -> Restraint
11182 return _IMP_atom.create_internal_connectivity_restraint(*args)
11186 create_cover(Selection s, std::string name) -> XYZR
11187 create_cover(Selection s) -> XYZR
11189 return _IMP_atom.create_cover(*args)
11193 get_mass(ResidueType c) -> double
11194 get_mass(Selection s) -> double
11196 return _IMP_atom.get_mass(*args)
11199 """get_volume(Selection s) -> double"""
11200 return _IMP_atom.get_volume(s)
11203 """get_surface_area(Selection s) -> double"""
11204 return _IMP_atom.get_surface_area(s)
11208 get_leaves(Hierarchy h) -> IMP::atom::Hierarchies
11209 get_leaves(IMP::atom::Hierarchies const & h) -> IMP::atom::Hierarchies
11210 get_leaves(Selection h) -> IMP::atom::Hierarchies
11212 return _IMP_atom.get_leaves(*args)
11214 """Proxy of C++ IMP::atom::SelectionGeometry class"""
11215 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11217 def __init__(self, *args):
11219 __init__(IMP::atom::SelectionGeometry self, Selection d, std::string name) -> SelectionGeometry
11220 __init__(IMP::atom::SelectionGeometry self, Selection d) -> SelectionGeometry
11222 this = _IMP_atom.new_SelectionGeometry(*args)
11224 self.this.append(this)
11228 def get_version_info(self):
11229 """get_version_info(SelectionGeometry self) -> VersionInfo"""
11230 return _IMP_atom.SelectionGeometry_get_version_info(self)
11234 """__str__(SelectionGeometry self) -> std::string"""
11235 return _IMP_atom.SelectionGeometry___str__(self)
11238 def __repr__(self):
11239 """__repr__(SelectionGeometry self) -> std::string"""
11240 return _IMP_atom.SelectionGeometry___repr__(self)
11245 return _object_cast_to_SelectionGeometry(o)
11247 SelectionGeometry_swigregister = _IMP_atom.SelectionGeometry_swigregister
11248 SelectionGeometry_swigregister(SelectionGeometry)
11253 get_rmsd(IMP::core::XYZs const & s0, IMP::core::XYZs const & s1) -> double
11254 get_rmsd(Selection s0, Selection s1) -> double
11256 return _IMP_atom.get_rmsd(*args)
11260 get_rmsd_transforming_first(Transformation3D tr, IMP::core::XYZs const & s0, IMP::core::XYZs const & s1) -> double
11261 get_rmsd_transforming_first(Transformation3D tr, Selection s0, Selection s1) -> double
11263 return _IMP_atom.get_rmsd_transforming_first(*args)
11266 """get_placement_score(IMP::core::XYZs const & source, IMP::core::XYZs const & target) -> IMP::FloatPair"""
11267 return _IMP_atom.get_placement_score(source, target)
11270 """get_component_placement_score(IMP::core::XYZs const & ref1, IMP::core::XYZs const & ref2, IMP::core::XYZs const & mdl1, IMP::core::XYZs const & mdl2) -> IMP::FloatPair"""
11271 return _IMP_atom.get_component_placement_score(ref1, ref2, mdl1, mdl2)
11274 """get_pairwise_rmsd_score(IMP::core::XYZs const & ref1, IMP::core::XYZs const & ref2, IMP::core::XYZs const & mdl1, IMP::core::XYZs const & mdl2) -> double"""
11275 return _IMP_atom.get_pairwise_rmsd_score(ref1, ref2, mdl1, mdl2)
11279 get_radius_of_gyration(Selection s) -> double
11280 get_radius_of_gyration(IMP::ParticlesTemp const & ps, bool weighted=True) -> double
11281 get_radius_of_gyration(IMP::ParticlesTemp const & ps) -> double
11283 return _IMP_atom.get_radius_of_gyration(*args)
11285 """Proxy of C++ IMP::atom::ForceFieldParameters class"""
11286 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11288 def __init__(self):
11289 """__init__(IMP::atom::ForceFieldParameters self) -> ForceFieldParameters"""
11290 this = _IMP_atom.new_ForceFieldParameters()
11292 self.this.append(this)
11296 def get_radius(self, atom):
11297 """get_radius(ForceFieldParameters self, Atom atom) -> IMP::Float"""
11298 return _IMP_atom.ForceFieldParameters_get_radius(self, atom)
11301 def get_epsilon(self, atom):
11302 """get_epsilon(ForceFieldParameters self, Atom atom) -> IMP::Float"""
11303 return _IMP_atom.ForceFieldParameters_get_epsilon(self, atom)
11308 add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0, FloatKey radius_key)
11309 add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0)
11310 add_radii(ForceFieldParameters self, Hierarchy mhd)
11312 return _IMP_atom.ForceFieldParameters_add_radii(self, *args)
11315 def add_well_depths(self, mhd):
11316 """add_well_depths(ForceFieldParameters self, Hierarchy mhd)"""
11317 return _IMP_atom.ForceFieldParameters_add_well_depths(self, mhd)
11321 """add_bonds(ForceFieldParameters self, Hierarchy mhd)"""
11322 return _IMP_atom.ForceFieldParameters_add_bonds(self, mhd)
11324 __swig_destroy__ = _IMP_atom.delete_ForceFieldParameters
11325 __del__ =
lambda self:
None
11328 """__str__(ForceFieldParameters self) -> std::string"""
11329 return _IMP_atom.ForceFieldParameters___str__(self)
11332 def __repr__(self):
11333 """__repr__(ForceFieldParameters self) -> std::string"""
11334 return _IMP_atom.ForceFieldParameters___repr__(self)
11339 return _object_cast_to_ForceFieldParameters(o)
11341 ForceFieldParameters_swigregister = _IMP_atom.ForceFieldParameters_swigregister
11342 ForceFieldParameters_swigregister(ForceFieldParameters)
11344 class CHARMMAtomTopology(object):
11345 """Proxy of C++ IMP::atom::CHARMMAtomTopology class"""
11346 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11348 def __init__(self, *args):
11350 __init__(IMP::atom::CHARMMAtomTopology self, std::string name) -> CHARMMAtomTopology
11351 __init__(IMP::atom::CHARMMAtomTopology self, std::string name, CHARMMAtomTopology other) -> CHARMMAtomTopology
11353 this = _IMP_atom.new_CHARMMAtomTopology(*args)
11355 self.this.append(this)
11359 def get_name(self):
11360 """get_name(CHARMMAtomTopology self) -> std::string"""
11361 return _IMP_atom.CHARMMAtomTopology_get_name(self)
11364 def get_charmm_type(self):
11365 """get_charmm_type(CHARMMAtomTopology self) -> std::string"""
11366 return _IMP_atom.CHARMMAtomTopology_get_charmm_type(self)
11369 def get_charge(self):
11370 """get_charge(CHARMMAtomTopology self) -> double"""
11371 return _IMP_atom.CHARMMAtomTopology_get_charge(self)
11374 def set_charmm_type(self, charmm_type):
11375 """set_charmm_type(CHARMMAtomTopology self, std::string charmm_type)"""
11376 return _IMP_atom.CHARMMAtomTopology_set_charmm_type(self, charmm_type)
11379 def set_charge(self, charge):
11380 """set_charge(CHARMMAtomTopology self, double charge)"""
11381 return _IMP_atom.CHARMMAtomTopology_set_charge(self, charge)
11384 def show(self, *args):
11386 show(CHARMMAtomTopology self, _ostream out)
11387 show(CHARMMAtomTopology self)
11389 return _IMP_atom.CHARMMAtomTopology_show(self, *args)
11393 """__str__(CHARMMAtomTopology self) -> std::string"""
11394 return _IMP_atom.CHARMMAtomTopology___str__(self)
11397 def __repr__(self):
11398 """__repr__(CHARMMAtomTopology self) -> std::string"""
11399 return _IMP_atom.CHARMMAtomTopology___repr__(self)
11401 __swig_destroy__ = _IMP_atom.delete_CHARMMAtomTopology
11402 __del__ =
lambda self:
None
11403 CHARMMAtomTopology_swigregister = _IMP_atom.CHARMMAtomTopology_swigregister
11404 CHARMMAtomTopology_swigregister(CHARMMAtomTopology)
11406 class CHARMMBondEndpoint(object):
11407 """Proxy of C++ IMP::atom::CHARMMBondEndpoint class"""
11408 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11410 def __init__(self, atom_name, residue=None):
11412 __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name, CHARMMResidueTopology residue=None) -> CHARMMBondEndpoint
11413 __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name) -> CHARMMBondEndpoint
11415 this = _IMP_atom.new_CHARMMBondEndpoint(atom_name, residue)
11417 self.this.append(this)
11421 def get_atom_name(self):
11422 """get_atom_name(CHARMMBondEndpoint self) -> std::string"""
11423 return _IMP_atom.CHARMMBondEndpoint_get_atom_name(self)
11426 def get_atom(self, current_residue, previous_residue, next_residue, resmap):
11427 """get_atom(CHARMMBondEndpoint self, CHARMMResidueTopology current_residue, CHARMMResidueTopology previous_residue, CHARMMResidueTopology next_residue, std::map< IMP::atom::CHARMMResidueTopology const *,IMP::atom::Hierarchy > const & resmap) -> Atom"""
11428 return _IMP_atom.CHARMMBondEndpoint_get_atom(self, current_residue, previous_residue, next_residue, resmap)
11431 def show(self, *args):
11433 show(CHARMMBondEndpoint self, _ostream out)
11434 show(CHARMMBondEndpoint self)
11436 return _IMP_atom.CHARMMBondEndpoint_show(self, *args)
11440 """__str__(CHARMMBondEndpoint self) -> std::string"""
11441 return _IMP_atom.CHARMMBondEndpoint___str__(self)
11444 def __repr__(self):
11445 """__repr__(CHARMMBondEndpoint self) -> std::string"""
11446 return _IMP_atom.CHARMMBondEndpoint___repr__(self)
11448 __swig_destroy__ = _IMP_atom.delete_CHARMMBondEndpoint
11449 __del__ =
lambda self:
None
11450 CHARMMBondEndpoint_swigregister = _IMP_atom.CHARMMBondEndpoint_swigregister
11451 CHARMMBondEndpoint_swigregister(CHARMMBondEndpoint)
11453 class CHARMMDihedral(object):
11454 """Proxy of C++ IMP::atom::CHARMMConnection<(4)> class"""
11455 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11456 __repr__ = _swig_repr
11458 def __init__(self, atoms):
11459 """__init__(IMP::atom::CHARMMConnection<(4)> self, IMP::Strings const & atoms) -> CHARMMDihedral"""
11460 this = _IMP_atom.new_CHARMMDihedral(atoms)
11462 self.this.append(this)
11466 def get_endpoint(self, i):
11467 """get_endpoint(CHARMMDihedral self, unsigned int i) -> CHARMMBondEndpoint"""
11468 return _IMP_atom.CHARMMDihedral_get_endpoint(self, i)
11471 def get_contains_atom(self, name):
11472 """get_contains_atom(CHARMMDihedral self, std::string name) -> bool"""
11473 return _IMP_atom.CHARMMDihedral_get_contains_atom(self, name)
11476 def show(self, *args):
11478 show(CHARMMDihedral self, _ostream out)
11479 show(CHARMMDihedral self)
11481 return _IMP_atom.CHARMMDihedral_show(self, *args)
11483 __swig_destroy__ = _IMP_atom.delete_CHARMMDihedral
11484 __del__ =
lambda self:
None
11485 CHARMMDihedral_swigregister = _IMP_atom.CHARMMDihedral_swigregister
11486 CHARMMDihedral_swigregister(CHARMMDihedral)
11488 class CHARMMInternalCoordinate(CHARMMDihedral):
11489 """Proxy of C++ IMP::atom::CHARMMInternalCoordinate class"""
11490 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11492 def __init__(self, *args):
11494 __init__(IMP::atom::CHARMMInternalCoordinate self, IMP::Strings const & atoms, float first_distance, float first_angle, float dihedral, float second_angle, float second_distance, bool improper) -> CHARMMInternalCoordinate
11495 __init__(IMP::atom::CHARMMInternalCoordinate self, IMP::Vector< IMP::atom::CHARMMBondEndpoint > const endpoints, float first_distance, float first_angle, float dihedral, float second_angle, float second_distance, bool improper) -> CHARMMInternalCoordinate
11497 this = _IMP_atom.new_CHARMMInternalCoordinate(*args)
11499 self.this.append(this)
11503 def get_first_distance(self):
11504 """get_first_distance(CHARMMInternalCoordinate self) -> float"""
11505 return _IMP_atom.CHARMMInternalCoordinate_get_first_distance(self)
11508 def get_second_distance(self):
11509 """get_second_distance(CHARMMInternalCoordinate self) -> float"""
11510 return _IMP_atom.CHARMMInternalCoordinate_get_second_distance(self)
11513 def get_first_angle(self):
11514 """get_first_angle(CHARMMInternalCoordinate self) -> float"""
11515 return _IMP_atom.CHARMMInternalCoordinate_get_first_angle(self)
11518 def get_second_angle(self):
11519 """get_second_angle(CHARMMInternalCoordinate self) -> float"""
11520 return _IMP_atom.CHARMMInternalCoordinate_get_second_angle(self)
11524 """get_dihedral(CHARMMInternalCoordinate self) -> float"""
11525 return _IMP_atom.CHARMMInternalCoordinate_get_dihedral(self)
11528 def get_improper(self):
11529 """get_improper(CHARMMInternalCoordinate self) -> bool"""
11530 return _IMP_atom.CHARMMInternalCoordinate_get_improper(self)
11533 def show(self, *args):
11535 show(CHARMMInternalCoordinate self, _ostream out)
11536 show(CHARMMInternalCoordinate self)
11538 return _IMP_atom.CHARMMInternalCoordinate_show(self, *args)
11542 """__str__(CHARMMInternalCoordinate self) -> std::string"""
11543 return _IMP_atom.CHARMMInternalCoordinate___str__(self)
11546 def __repr__(self):
11547 """__repr__(CHARMMInternalCoordinate self) -> std::string"""
11548 return _IMP_atom.CHARMMInternalCoordinate___repr__(self)
11550 __swig_destroy__ = _IMP_atom.delete_CHARMMInternalCoordinate
11551 __del__ =
lambda self:
None
11552 CHARMMInternalCoordinate_swigregister = _IMP_atom.CHARMMInternalCoordinate_swigregister
11553 CHARMMInternalCoordinate_swigregister(CHARMMInternalCoordinate)
11555 class CHARMMResidueTopologyBase(
IMP.Object):
11556 """Proxy of C++ IMP::atom::CHARMMResidueTopologyBase class"""
11557 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11559 def __init__(self, *args, **kwargs):
11560 raise AttributeError(
"No constructor defined")
11562 def get_type(self):
11563 """get_type(CHARMMResidueTopologyBase self) -> std::string"""
11564 return _IMP_atom.CHARMMResidueTopologyBase_get_type(self)
11567 def get_number_of_atoms(self):
11568 """get_number_of_atoms(CHARMMResidueTopologyBase self) -> unsigned int"""
11569 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_atoms(self)
11572 def add_atom(self, atom):
11573 """add_atom(CHARMMResidueTopologyBase self, CHARMMAtomTopology atom)"""
11574 return _IMP_atom.CHARMMResidueTopologyBase_add_atom(self, atom)
11579 get_atom(CHARMMResidueTopologyBase self, unsigned int i) -> CHARMMAtomTopology
11580 get_atom(CHARMMResidueTopologyBase self, AtomType type) -> CHARMMAtomTopology
11581 get_atom(CHARMMResidueTopologyBase self, std::string name) -> CHARMMAtomTopology
11583 return _IMP_atom.CHARMMResidueTopologyBase_get_atom(self, *args)
11586 def get_number_of_bonds(self):
11587 """get_number_of_bonds(CHARMMResidueTopologyBase self) -> unsigned int"""
11588 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_bonds(self)
11591 def add_bond(self, bond):
11592 """add_bond(CHARMMResidueTopologyBase self, CHARMMBond bond)"""
11593 return _IMP_atom.CHARMMResidueTopologyBase_add_bond(self, bond)
11596 def get_number_of_angles(self):
11597 """get_number_of_angles(CHARMMResidueTopologyBase self) -> unsigned int"""
11598 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_angles(self)
11601 def add_angle(self, bond):
11602 """add_angle(CHARMMResidueTopologyBase self, CHARMMAngle bond)"""
11603 return _IMP_atom.CHARMMResidueTopologyBase_add_angle(self, bond)
11606 def get_number_of_dihedrals(self):
11607 """get_number_of_dihedrals(CHARMMResidueTopologyBase self) -> unsigned int"""
11608 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_dihedrals(self)
11611 def add_dihedral(self, bond):
11612 """add_dihedral(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
11613 return _IMP_atom.CHARMMResidueTopologyBase_add_dihedral(self, bond)
11616 def get_number_of_impropers(self):
11617 """get_number_of_impropers(CHARMMResidueTopologyBase self) -> unsigned int"""
11618 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_impropers(self)
11621 def add_improper(self, bond):
11622 """add_improper(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
11623 return _IMP_atom.CHARMMResidueTopologyBase_add_improper(self, bond)
11626 def get_number_of_internal_coordinates(self):
11627 """get_number_of_internal_coordinates(CHARMMResidueTopologyBase self) -> unsigned int"""
11628 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_internal_coordinates(self)
11631 def add_internal_coordinate(self, ic):
11632 """add_internal_coordinate(CHARMMResidueTopologyBase self, CHARMMInternalCoordinate ic)"""
11633 return _IMP_atom.CHARMMResidueTopologyBase_add_internal_coordinate(self, ic)
11636 def get_internal_coordinate(self, index):
11637 """get_internal_coordinate(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMInternalCoordinate"""
11638 return _IMP_atom.CHARMMResidueTopologyBase_get_internal_coordinate(self, index)
11642 """get_bond(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMBond"""
11643 return _IMP_atom.CHARMMResidueTopologyBase_get_bond(self, index)
11647 """get_angle(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMAngle"""
11648 return _IMP_atom.CHARMMResidueTopologyBase_get_angle(self, index)
11652 """get_dihedral(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
11653 return _IMP_atom.CHARMMResidueTopologyBase_get_dihedral(self, index)
11656 def get_improper(self, index):
11657 """get_improper(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
11658 return _IMP_atom.CHARMMResidueTopologyBase_get_improper(self, index)
11661 def get_version_info(self):
11662 """get_version_info(CHARMMResidueTopologyBase self) -> VersionInfo"""
11663 return _IMP_atom.CHARMMResidueTopologyBase_get_version_info(self)
11667 """__str__(CHARMMResidueTopologyBase self) -> std::string"""
11668 return _IMP_atom.CHARMMResidueTopologyBase___str__(self)
11671 def __repr__(self):
11672 """__repr__(CHARMMResidueTopologyBase self) -> std::string"""
11673 return _IMP_atom.CHARMMResidueTopologyBase___repr__(self)
11678 return _object_cast_to_CHARMMResidueTopologyBase(o)
11680 CHARMMResidueTopologyBase_swigregister = _IMP_atom.CHARMMResidueTopologyBase_swigregister
11681 CHARMMResidueTopologyBase_swigregister(CHARMMResidueTopologyBase)
11683 class CHARMMIdealResidueTopology(CHARMMResidueTopologyBase):
11684 """Proxy of C++ IMP::atom::CHARMMIdealResidueTopology class"""
11685 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11687 def __init__(self, *args):
11689 __init__(IMP::atom::CHARMMIdealResidueTopology self, std::string type) -> CHARMMIdealResidueTopology
11690 __init__(IMP::atom::CHARMMIdealResidueTopology self, ResidueType type) -> CHARMMIdealResidueTopology
11692 this = _IMP_atom.new_CHARMMIdealResidueTopology(*args)
11694 self.this.append(this)
11698 def remove_atom(self, name):
11699 """remove_atom(CHARMMIdealResidueTopology self, std::string name)"""
11700 return _IMP_atom.CHARMMIdealResidueTopology_remove_atom(self, name)
11703 def set_default_first_patch(self, patch):
11704 """set_default_first_patch(CHARMMIdealResidueTopology self, std::string patch)"""
11705 return _IMP_atom.CHARMMIdealResidueTopology_set_default_first_patch(self, patch)
11708 def set_default_last_patch(self, patch):
11709 """set_default_last_patch(CHARMMIdealResidueTopology self, std::string patch)"""
11710 return _IMP_atom.CHARMMIdealResidueTopology_set_default_last_patch(self, patch)
11713 def get_default_first_patch(self):
11714 """get_default_first_patch(CHARMMIdealResidueTopology self) -> std::string"""
11715 return _IMP_atom.CHARMMIdealResidueTopology_get_default_first_patch(self)
11718 def get_default_last_patch(self):
11719 """get_default_last_patch(CHARMMIdealResidueTopology self) -> std::string"""
11720 return _IMP_atom.CHARMMIdealResidueTopology_get_default_last_patch(self)
11724 """__str__(CHARMMIdealResidueTopology self) -> std::string"""
11725 return _IMP_atom.CHARMMIdealResidueTopology___str__(self)
11728 def __repr__(self):
11729 """__repr__(CHARMMIdealResidueTopology self) -> std::string"""
11730 return _IMP_atom.CHARMMIdealResidueTopology___repr__(self)
11735 return _object_cast_to_CHARMMIdealResidueTopology(o)
11737 CHARMMIdealResidueTopology_swigregister = _IMP_atom.CHARMMIdealResidueTopology_swigregister
11738 CHARMMIdealResidueTopology_swigregister(CHARMMIdealResidueTopology)
11740 class CHARMMPatch(CHARMMResidueTopologyBase):
11741 """Proxy of C++ IMP::atom::CHARMMPatch class"""
11742 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11744 def __init__(self, type):
11745 """__init__(IMP::atom::CHARMMPatch self, std::string type) -> CHARMMPatch"""
11746 this = _IMP_atom.new_CHARMMPatch(type)
11748 self.this.append(this)
11752 def add_removed_atom(self, name):
11753 """add_removed_atom(CHARMMPatch self, std::string name)"""
11754 return _IMP_atom.CHARMMPatch_add_removed_atom(self, name)
11757 def get_number_of_removed_atoms(self):
11758 """get_number_of_removed_atoms(CHARMMPatch self) -> unsigned int"""
11759 return _IMP_atom.CHARMMPatch_get_number_of_removed_atoms(self)
11762 def get_removed_atom(self, i):
11763 """get_removed_atom(CHARMMPatch self, unsigned int i) -> std::string"""
11764 return _IMP_atom.CHARMMPatch_get_removed_atom(self, i)
11767 def apply(self, *args):
11769 apply(CHARMMPatch self, CHARMMResidueTopology res)
11770 apply(CHARMMPatch self, CHARMMResidueTopology res1, CHARMMResidueTopology res2)
11772 return _IMP_atom.CHARMMPatch_apply(self, *args)
11776 """__str__(CHARMMPatch self) -> std::string"""
11777 return _IMP_atom.CHARMMPatch___str__(self)
11780 def __repr__(self):
11781 """__repr__(CHARMMPatch self) -> std::string"""
11782 return _IMP_atom.CHARMMPatch___repr__(self)
11787 return _object_cast_to_CHARMMPatch(o)
11789 CHARMMPatch_swigregister = _IMP_atom.CHARMMPatch_swigregister
11790 CHARMMPatch_swigregister(CHARMMPatch)
11792 class CHARMMResidueTopology(CHARMMIdealResidueTopology):
11793 """Proxy of C++ IMP::atom::CHARMMResidueTopology class"""
11794 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11796 def __init__(self, *args):
11798 __init__(IMP::atom::CHARMMResidueTopology self, ResidueType type) -> CHARMMResidueTopology
11799 __init__(IMP::atom::CHARMMResidueTopology self, CHARMMIdealResidueTopology ideal) -> CHARMMResidueTopology
11801 this = _IMP_atom.new_CHARMMResidueTopology(*args)
11803 self.this.append(this)
11807 def get_patched(self):
11808 """get_patched(CHARMMResidueTopology self) -> bool"""
11809 return _IMP_atom.CHARMMResidueTopology_get_patched(self)
11812 def set_patched(self, patched):
11813 """set_patched(CHARMMResidueTopology self, bool patched)"""
11814 return _IMP_atom.CHARMMResidueTopology_set_patched(self, patched)
11818 """__str__(CHARMMResidueTopology self) -> std::string"""
11819 return _IMP_atom.CHARMMResidueTopology___str__(self)
11822 def __repr__(self):
11823 """__repr__(CHARMMResidueTopology self) -> std::string"""
11824 return _IMP_atom.CHARMMResidueTopology___repr__(self)
11829 return _object_cast_to_CHARMMResidueTopology(o)
11831 CHARMMResidueTopology_swigregister = _IMP_atom.CHARMMResidueTopology_swigregister
11832 CHARMMResidueTopology_swigregister(CHARMMResidueTopology)
11834 class CHARMMAtom(Atom):
11835 """Proxy of C++ IMP::atom::CHARMMAtom class"""
11836 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11838 def __init__(self, *args):
11840 __init__(IMP::atom::CHARMMAtom self) -> CHARMMAtom
11841 __init__(IMP::atom::CHARMMAtom self, Model m, ParticleIndex id) -> CHARMMAtom
11842 __init__(IMP::atom::CHARMMAtom self, _ParticleAdaptor d) -> CHARMMAtom
11844 this = _IMP_atom.new_CHARMMAtom(*args)
11846 self.this.append(this)
11850 def show(self, *args):
11852 show(CHARMMAtom self, _ostream out)
11853 show(CHARMMAtom self)
11855 return _IMP_atom.CHARMMAtom_show(self, *args)
11858 def setup_particle(*args):
11860 setup_particle(Model m, ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
11861 setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
11863 return _IMP_atom.CHARMMAtom_setup_particle(*args)
11865 setup_particle = staticmethod(setup_particle)
11867 def get_charmm_type(self):
11868 """get_charmm_type(CHARMMAtom self) -> IMP::String"""
11869 return _IMP_atom.CHARMMAtom_get_charmm_type(self)
11872 def set_charmm_type(self, t):
11873 """set_charmm_type(CHARMMAtom self, IMP::String t)"""
11874 return _IMP_atom.CHARMMAtom_set_charmm_type(self, t)
11877 def get_is_setup(*args):
11879 get_is_setup(_ParticleAdaptor p) -> bool
11880 get_is_setup(Model m, ParticleIndex pi) -> bool
11882 return _IMP_atom.CHARMMAtom_get_is_setup(*args)
11884 get_is_setup = staticmethod(get_is_setup)
11886 def get_charmm_type_key():
11887 """get_charmm_type_key() -> StringKey"""
11888 return _IMP_atom.CHARMMAtom_get_charmm_type_key()
11890 get_charmm_type_key = staticmethod(get_charmm_type_key)
11892 def add_attribute(self, *args):
11894 add_attribute(CHARMMAtom self, FloatKey k, IMP::Float v, bool opt)
11895 add_attribute(CHARMMAtom self, FloatKey a0, IMP::Float a1)
11896 add_attribute(CHARMMAtom self, IntKey a0, IMP::Int a1)
11897 add_attribute(CHARMMAtom self, FloatsKey a0, IMP::Floats a1)
11898 add_attribute(CHARMMAtom self, IntsKey a0, IMP::Ints a1)
11899 add_attribute(CHARMMAtom self, StringKey a0, IMP::String a1)
11900 add_attribute(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
11901 add_attribute(CHARMMAtom self, ObjectKey a0, Object a1)
11903 return _IMP_atom.CHARMMAtom_add_attribute(self, *args)
11906 def get_value(self, *args):
11908 get_value(CHARMMAtom self, FloatKey a0) -> IMP::Float
11909 get_value(CHARMMAtom self, IntKey a0) -> IMP::Int
11910 get_value(CHARMMAtom self, FloatsKey a0) -> IMP::Floats
11911 get_value(CHARMMAtom self, IntsKey a0) -> IMP::Ints
11912 get_value(CHARMMAtom self, StringKey a0) -> IMP::String
11913 get_value(CHARMMAtom self, ParticleIndexKey a0) -> Particle
11914 get_value(CHARMMAtom self, ObjectKey a0) -> Object
11916 return _IMP_atom.CHARMMAtom_get_value(self, *args)
11919 def set_value(self, *args):
11921 set_value(CHARMMAtom self, FloatKey a0, IMP::Float a1)
11922 set_value(CHARMMAtom self, IntKey a0, IMP::Int a1)
11923 set_value(CHARMMAtom self, FloatsKey a0, IMP::Floats a1)
11924 set_value(CHARMMAtom self, IntsKey a0, IMP::Ints a1)
11925 set_value(CHARMMAtom self, StringKey a0, IMP::String a1)
11926 set_value(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
11927 set_value(CHARMMAtom self, ObjectKey a0, Object a1)
11929 return _IMP_atom.CHARMMAtom_set_value(self, *args)
11932 def remove_attribute(self, *args):
11934 remove_attribute(CHARMMAtom self, FloatKey a0)
11935 remove_attribute(CHARMMAtom self, IntKey a0)
11936 remove_attribute(CHARMMAtom self, FloatsKey a0)
11937 remove_attribute(CHARMMAtom self, IntsKey a0)
11938 remove_attribute(CHARMMAtom self, StringKey a0)
11939 remove_attribute(CHARMMAtom self, ParticleIndexKey a0)
11940 remove_attribute(CHARMMAtom self, ObjectKey a0)
11942 return _IMP_atom.CHARMMAtom_remove_attribute(self, *args)
11945 def has_attribute(self, *args):
11947 has_attribute(CHARMMAtom self, FloatKey a0) -> bool
11948 has_attribute(CHARMMAtom self, IntKey a0) -> bool
11949 has_attribute(CHARMMAtom self, FloatsKey a0) -> bool
11950 has_attribute(CHARMMAtom self, IntsKey a0) -> bool
11951 has_attribute(CHARMMAtom self, StringKey a0) -> bool
11952 has_attribute(CHARMMAtom self, ParticleIndexKey a0) -> bool
11953 has_attribute(CHARMMAtom self, ObjectKey a0) -> bool
11955 return _IMP_atom.CHARMMAtom_has_attribute(self, *args)
11958 def get_derivative(self, a0):
11959 """get_derivative(CHARMMAtom self, FloatKey a0) -> double"""
11960 return _IMP_atom.CHARMMAtom_get_derivative(self, a0)
11963 def get_name(self):
11964 """get_name(CHARMMAtom self) -> std::string"""
11965 return _IMP_atom.CHARMMAtom_get_name(self)
11968 def clear_caches(self):
11969 """clear_caches(CHARMMAtom self)"""
11970 return _IMP_atom.CHARMMAtom_clear_caches(self)
11973 def set_name(self, a0):
11974 """set_name(CHARMMAtom self, std::string a0)"""
11975 return _IMP_atom.CHARMMAtom_set_name(self, a0)
11979 """set_check_level(CHARMMAtom self, IMP::CheckLevel a0)"""
11980 return _IMP_atom.CHARMMAtom_set_check_level(self, a0)
11983 def add_to_derivative(self, a0, a1, a2):
11984 """add_to_derivative(CHARMMAtom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
11985 return _IMP_atom.CHARMMAtom_add_to_derivative(self, a0, a1, a2)
11988 def set_is_optimized(self, a0, a1):
11989 """set_is_optimized(CHARMMAtom self, FloatKey a0, bool a1)"""
11990 return _IMP_atom.CHARMMAtom_set_is_optimized(self, a0, a1)
11993 def get_is_optimized(self, a0):
11994 """get_is_optimized(CHARMMAtom self, FloatKey a0) -> bool"""
11995 return _IMP_atom.CHARMMAtom_get_is_optimized(self, a0)
11999 """get_check_level(CHARMMAtom self) -> IMP::CheckLevel"""
12000 return _IMP_atom.CHARMMAtom_get_check_level(self)
12003 def __eq__(self, *args):
12005 __eq__(CHARMMAtom self, CHARMMAtom o) -> bool
12006 __eq__(CHARMMAtom self, Particle d) -> bool
12008 return _IMP_atom.CHARMMAtom___eq__(self, *args)
12011 def __ne__(self, *args):
12013 __ne__(CHARMMAtom self, CHARMMAtom o) -> bool
12014 __ne__(CHARMMAtom self, Particle d) -> bool
12016 return _IMP_atom.CHARMMAtom___ne__(self, *args)
12019 def __le__(self, *args):
12021 __le__(CHARMMAtom self, CHARMMAtom o) -> bool
12022 __le__(CHARMMAtom self, Particle d) -> bool
12024 return _IMP_atom.CHARMMAtom___le__(self, *args)
12027 def __lt__(self, *args):
12029 __lt__(CHARMMAtom self, CHARMMAtom o) -> bool
12030 __lt__(CHARMMAtom self, Particle d) -> bool
12032 return _IMP_atom.CHARMMAtom___lt__(self, *args)
12035 def __ge__(self, *args):
12037 __ge__(CHARMMAtom self, CHARMMAtom o) -> bool
12038 __ge__(CHARMMAtom self, Particle d) -> bool
12040 return _IMP_atom.CHARMMAtom___ge__(self, *args)
12043 def __gt__(self, *args):
12045 __gt__(CHARMMAtom self, CHARMMAtom o) -> bool
12046 __gt__(CHARMMAtom self, Particle d) -> bool
12048 return _IMP_atom.CHARMMAtom___gt__(self, *args)
12051 def __hash__(self):
12052 """__hash__(CHARMMAtom self) -> std::size_t"""
12053 return _IMP_atom.CHARMMAtom___hash__(self)
12057 """__str__(CHARMMAtom self) -> std::string"""
12058 return _IMP_atom.CHARMMAtom___str__(self)
12061 def __repr__(self):
12062 """__repr__(CHARMMAtom self) -> std::string"""
12063 return _IMP_atom.CHARMMAtom___repr__(self)
12065 __swig_destroy__ = _IMP_atom.delete_CHARMMAtom
12066 __del__ =
lambda self:
None
12067 CHARMMAtom_swigregister = _IMP_atom.CHARMMAtom_swigregister
12068 CHARMMAtom_swigregister(CHARMMAtom)
12070 def CHARMMAtom_setup_particle(*args):
12072 setup_particle(Model m, ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
12073 CHARMMAtom_setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
12075 return _IMP_atom.CHARMMAtom_setup_particle(*args)
12077 def CHARMMAtom_get_is_setup(*args):
12079 get_is_setup(_ParticleAdaptor p) -> bool
12080 CHARMMAtom_get_is_setup(Model m, ParticleIndex pi) -> bool
12082 return _IMP_atom.CHARMMAtom_get_is_setup(*args)
12084 def CHARMMAtom_get_charmm_type_key():
12085 """CHARMMAtom_get_charmm_type_key() -> StringKey"""
12086 return _IMP_atom.CHARMMAtom_get_charmm_type_key()
12090 """get_charmm_untyped_atoms(Hierarchy hierarchy) -> IMP::atom::Atoms"""
12091 return _IMP_atom.get_charmm_untyped_atoms(hierarchy)
12094 """remove_charmm_untyped_atoms(Hierarchy hierarchy)"""
12095 return _IMP_atom.remove_charmm_untyped_atoms(hierarchy)
12096 class CHARMMBondParameters(object):
12097 """Proxy of C++ IMP::atom::CHARMMBondParameters class"""
12098 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12099 force_constant = _swig_property(_IMP_atom.CHARMMBondParameters_force_constant_get, _IMP_atom.CHARMMBondParameters_force_constant_set)
12100 ideal = _swig_property(_IMP_atom.CHARMMBondParameters_ideal_get, _IMP_atom.CHARMMBondParameters_ideal_set)
12102 def __init__(self):
12103 """__init__(IMP::atom::CHARMMBondParameters self) -> CHARMMBondParameters"""
12104 this = _IMP_atom.new_CHARMMBondParameters()
12106 self.this.append(this)
12110 def show(self, *args):
12112 show(CHARMMBondParameters self, _ostream out)
12113 show(CHARMMBondParameters self)
12115 return _IMP_atom.CHARMMBondParameters_show(self, *args)
12119 """__str__(CHARMMBondParameters self) -> std::string"""
12120 return _IMP_atom.CHARMMBondParameters___str__(self)
12123 def __repr__(self):
12124 """__repr__(CHARMMBondParameters self) -> std::string"""
12125 return _IMP_atom.CHARMMBondParameters___repr__(self)
12127 __swig_destroy__ = _IMP_atom.delete_CHARMMBondParameters
12128 __del__ =
lambda self:
None
12129 CHARMMBondParameters_swigregister = _IMP_atom.CHARMMBondParameters_swigregister
12130 CHARMMBondParameters_swigregister(CHARMMBondParameters)
12132 class CHARMMDihedralParameters(object):
12133 """Proxy of C++ IMP::atom::CHARMMDihedralParameters class"""
12134 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12135 force_constant = _swig_property(_IMP_atom.CHARMMDihedralParameters_force_constant_get, _IMP_atom.CHARMMDihedralParameters_force_constant_set)
12136 multiplicity = _swig_property(_IMP_atom.CHARMMDihedralParameters_multiplicity_get, _IMP_atom.CHARMMDihedralParameters_multiplicity_set)
12137 ideal = _swig_property(_IMP_atom.CHARMMDihedralParameters_ideal_get, _IMP_atom.CHARMMDihedralParameters_ideal_set)
12139 def __init__(self):
12140 """__init__(IMP::atom::CHARMMDihedralParameters self) -> CHARMMDihedralParameters"""
12141 this = _IMP_atom.new_CHARMMDihedralParameters()
12143 self.this.append(this)
12147 def show(self, *args):
12149 show(CHARMMDihedralParameters self, _ostream out)
12150 show(CHARMMDihedralParameters self)
12152 return _IMP_atom.CHARMMDihedralParameters_show(self, *args)
12156 """__str__(CHARMMDihedralParameters self) -> std::string"""
12157 return _IMP_atom.CHARMMDihedralParameters___str__(self)
12160 def __repr__(self):
12161 """__repr__(CHARMMDihedralParameters self) -> std::string"""
12162 return _IMP_atom.CHARMMDihedralParameters___repr__(self)
12164 __swig_destroy__ = _IMP_atom.delete_CHARMMDihedralParameters
12165 __del__ =
lambda self:
None
12166 CHARMMDihedralParameters_swigregister = _IMP_atom.CHARMMDihedralParameters_swigregister
12167 CHARMMDihedralParameters_swigregister(CHARMMDihedralParameters)
12169 class CHARMMParameters(ForceFieldParameters):
12170 """Proxy of C++ IMP::atom::CHARMMParameters class"""
12171 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12173 def __init__(self, *args):
12175 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name, bool translate_names_to_pdb=False) -> CHARMMParameters
12176 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name) -> CHARMMParameters
12177 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name) -> CHARMMParameters
12179 this = _IMP_atom.new_CHARMMParameters(*args)
12181 self.this.append(this)
12185 def add_residue_topology(self, res):
12186 """add_residue_topology(CHARMMParameters self, CHARMMIdealResidueTopology res)"""
12187 return _IMP_atom.CHARMMParameters_add_residue_topology(self, res)
12190 def get_residue_topology(self, type):
12191 """get_residue_topology(CHARMMParameters self, ResidueType type) -> CHARMMIdealResidueTopology"""
12192 return _IMP_atom.CHARMMParameters_get_residue_topology(self, type)
12195 def add_patch(self, patch):
12196 """add_patch(CHARMMParameters self, CHARMMPatch patch)"""
12197 return _IMP_atom.CHARMMParameters_add_patch(self, patch)
12200 def get_patch(self, name):
12201 """get_patch(CHARMMParameters self, std::string name) -> CHARMMPatch"""
12202 return _IMP_atom.CHARMMParameters_get_patch(self, name)
12205 def create_topology(self, hierarchy):
12206 """create_topology(CHARMMParameters self, Hierarchy hierarchy) -> CHARMMTopology"""
12207 return _IMP_atom.CHARMMParameters_create_topology(self, hierarchy)
12210 def get_bond_parameters(self, type1, type2):
12211 """get_bond_parameters(CHARMMParameters self, std::string type1, std::string type2) -> CHARMMBondParameters"""
12212 return _IMP_atom.CHARMMParameters_get_bond_parameters(self, type1, type2)
12215 def get_angle_parameters(self, type1, type2, type3):
12216 """get_angle_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3) -> CHARMMBondParameters"""
12217 return _IMP_atom.CHARMMParameters_get_angle_parameters(self, type1, type2, type3)
12220 def get_dihedral_parameters(self, type1, type2, type3, type4):
12221 """get_dihedral_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> IMP::atom::CHARMMDihedralParametersList"""
12222 return _IMP_atom.CHARMMParameters_get_dihedral_parameters(self, type1, type2, type3, type4)
12225 def get_improper_parameters(self, type1, type2, type3, type4):
12226 """get_improper_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> CHARMMDihedralParameters"""
12227 return _IMP_atom.CHARMMParameters_get_improper_parameters(self, type1, type2, type3, type4)
12230 def create_angles(self, bonds):
12231 """create_angles(CHARMMParameters self, IMP::Particles bonds) -> IMP::Particles"""
12232 return _IMP_atom.CHARMMParameters_create_angles(self, bonds)
12235 def create_dihedrals(self, bonds):
12236 """create_dihedrals(CHARMMParameters self, IMP::Particles bonds) -> IMP::Particles"""
12237 return _IMP_atom.CHARMMParameters_create_dihedrals(self, bonds)
12240 def get_version_info(self):
12241 """get_version_info(CHARMMParameters self) -> VersionInfo"""
12242 return _IMP_atom.CHARMMParameters_get_version_info(self)
12246 """__str__(CHARMMParameters self) -> std::string"""
12247 return _IMP_atom.CHARMMParameters___str__(self)
12250 def __repr__(self):
12251 """__repr__(CHARMMParameters self) -> std::string"""
12252 return _IMP_atom.CHARMMParameters___repr__(self)
12257 return _object_cast_to_CHARMMParameters(o)
12259 CHARMMParameters_swigregister = _IMP_atom.CHARMMParameters_swigregister
12260 CHARMMParameters_swigregister(CHARMMParameters)
12264 """get_heavy_atom_CHARMM_parameters() -> CHARMMParameters"""
12265 return _IMP_atom.get_heavy_atom_CHARMM_parameters()
12268 """get_all_atom_CHARMM_parameters() -> CHARMMParameters"""
12269 return _IMP_atom.get_all_atom_CHARMM_parameters()
12271 """Proxy of C++ IMP::atom::CHARMMSegmentTopology class"""
12272 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12274 def remove_residue(self, d):
12275 """remove_residue(CHARMMSegmentTopology self, CHARMMResidueTopology d)"""
12276 return _IMP_atom.CHARMMSegmentTopology_remove_residue(self, d)
12279 def remove_residues(self, d):
12280 """remove_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & d)"""
12281 return _IMP_atom.CHARMMSegmentTopology_remove_residues(self, d)
12284 def set_residues(self, ps):
12285 """set_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & ps)"""
12286 return _IMP_atom.CHARMMSegmentTopology_set_residues(self, ps)
12289 def set_residues_order(self, objs):
12290 """set_residues_order(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
12291 return _IMP_atom.CHARMMSegmentTopology_set_residues_order(self, objs)
12294 def add_residue(self, obj):
12295 """add_residue(CHARMMSegmentTopology self, CHARMMResidueTopology obj) -> unsigned int"""
12296 return _IMP_atom.CHARMMSegmentTopology_add_residue(self, obj)
12299 def add_residues(self, objs):
12300 """add_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
12301 return _IMP_atom.CHARMMSegmentTopology_add_residues(self, objs)
12304 def clear_residues(self):
12305 """clear_residues(CHARMMSegmentTopology self)"""
12306 return _IMP_atom.CHARMMSegmentTopology_clear_residues(self)
12309 def get_number_of_residues(self):
12310 """get_number_of_residues(CHARMMSegmentTopology self) -> unsigned int"""
12311 return _IMP_atom.CHARMMSegmentTopology_get_number_of_residues(self)
12314 def get_has_residues(self):
12315 """get_has_residues(CHARMMSegmentTopology self) -> bool"""
12316 return _IMP_atom.CHARMMSegmentTopology_get_has_residues(self)
12320 """get_residue(CHARMMSegmentTopology self, unsigned int i) -> CHARMMResidueTopology"""
12321 return _IMP_atom.CHARMMSegmentTopology_get_residue(self, i)
12324 def get_residues(self):
12325 """get_residues(CHARMMSegmentTopology self) -> IMP::atom::CHARMMResidueTopologies"""
12326 return _IMP_atom.CHARMMSegmentTopology_get_residues(self)
12329 def reserve_residues(self, sz):
12330 """reserve_residues(CHARMMSegmentTopology self, unsigned int sz)"""
12331 return _IMP_atom.CHARMMSegmentTopology_reserve_residues(self, sz)
12334 def get_version_info(self):
12335 """get_version_info(CHARMMSegmentTopology self) -> VersionInfo"""
12336 return _IMP_atom.CHARMMSegmentTopology_get_version_info(self)
12339 def __init__(self, *args):
12341 __init__(IMP::atom::CHARMMSegmentTopology self, std::string name) -> CHARMMSegmentTopology
12342 __init__(IMP::atom::CHARMMSegmentTopology self) -> CHARMMSegmentTopology
12344 this = _IMP_atom.new_CHARMMSegmentTopology(*args)
12346 self.this.append(this)
12350 def apply_default_patches(self, ff):
12351 """apply_default_patches(CHARMMSegmentTopology self, CHARMMParameters ff)"""
12352 return _IMP_atom.CHARMMSegmentTopology_apply_default_patches(self, ff)
12356 """__str__(CHARMMSegmentTopology self) -> std::string"""
12357 return _IMP_atom.CHARMMSegmentTopology___str__(self)
12360 def __repr__(self):
12361 """__repr__(CHARMMSegmentTopology self) -> std::string"""
12362 return _IMP_atom.CHARMMSegmentTopology___repr__(self)
12367 return _object_cast_to_CHARMMSegmentTopology(o)
12369 CHARMMSegmentTopology_swigregister = _IMP_atom.CHARMMSegmentTopology_swigregister
12370 CHARMMSegmentTopology_swigregister(CHARMMSegmentTopology)
12373 """Proxy of C++ IMP::atom::CHARMMTopology class"""
12374 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12376 def __init__(self, *args):
12378 __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field, std::string name) -> CHARMMTopology
12379 __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field) -> CHARMMTopology
12381 this = _IMP_atom.new_CHARMMTopology(*args)
12383 self.this.append(this)
12387 def get_parameters(self):
12388 """get_parameters(CHARMMTopology self) -> CHARMMParameters"""
12389 return _IMP_atom.CHARMMTopology_get_parameters(self)
12392 def add_sequence(self, sequence):
12393 """add_sequence(CHARMMTopology self, std::string sequence)"""
12394 return _IMP_atom.CHARMMTopology_add_sequence(self, sequence)
12397 def apply_default_patches(self):
12398 """apply_default_patches(CHARMMTopology self)"""
12399 return _IMP_atom.CHARMMTopology_apply_default_patches(self)
12402 def create_hierarchy(self, model):
12403 """create_hierarchy(CHARMMTopology self, Model model) -> Hierarchy"""
12404 return _IMP_atom.CHARMMTopology_create_hierarchy(self, model)
12407 def add_atom_types(self, hierarchy):
12408 """add_atom_types(CHARMMTopology self, Hierarchy hierarchy)"""
12409 return _IMP_atom.CHARMMTopology_add_atom_types(self, hierarchy)
12412 def add_coordinates(self, hierarchy):
12413 """add_coordinates(CHARMMTopology self, Hierarchy hierarchy)"""
12414 return _IMP_atom.CHARMMTopology_add_coordinates(self, hierarchy)
12417 def add_missing_atoms(self, hierarchy):
12418 """add_missing_atoms(CHARMMTopology self, Hierarchy hierarchy)"""
12419 return _IMP_atom.CHARMMTopology_add_missing_atoms(self, hierarchy)
12422 def setup_hierarchy(self, hierarchy):
12423 """setup_hierarchy(CHARMMTopology self, Hierarchy hierarchy)"""
12424 return _IMP_atom.CHARMMTopology_setup_hierarchy(self, hierarchy)
12427 def add_charges(self, hierarchy):
12428 """add_charges(CHARMMTopology self, Hierarchy hierarchy)"""
12429 return _IMP_atom.CHARMMTopology_add_charges(self, hierarchy)
12433 """add_bonds(CHARMMTopology self, Hierarchy hierarchy) -> IMP::Particles"""
12434 return _IMP_atom.CHARMMTopology_add_bonds(self, hierarchy)
12437 def add_dihedrals(self, hierarchy):
12438 """add_dihedrals(CHARMMTopology self, Hierarchy hierarchy) -> IMP::Particles"""
12439 return _IMP_atom.CHARMMTopology_add_dihedrals(self, hierarchy)
12442 def add_impropers(self, hierarchy):
12443 """add_impropers(CHARMMTopology self, Hierarchy hierarchy) -> IMP::Particles"""
12444 return _IMP_atom.CHARMMTopology_add_impropers(self, hierarchy)
12447 def remove_segment(self, d):
12448 """remove_segment(CHARMMTopology self, CHARMMSegmentTopology d)"""
12449 return _IMP_atom.CHARMMTopology_remove_segment(self, d)
12452 def remove_segments(self, d):
12453 """remove_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & d)"""
12454 return _IMP_atom.CHARMMTopology_remove_segments(self, d)
12457 def set_segments(self, ps):
12458 """set_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & ps)"""
12459 return _IMP_atom.CHARMMTopology_set_segments(self, ps)
12462 def set_segments_order(self, objs):
12463 """set_segments_order(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
12464 return _IMP_atom.CHARMMTopology_set_segments_order(self, objs)
12467 def add_segment(self, obj):
12468 """add_segment(CHARMMTopology self, CHARMMSegmentTopology obj) -> unsigned int"""
12469 return _IMP_atom.CHARMMTopology_add_segment(self, obj)
12472 def add_segments(self, objs):
12473 """add_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
12474 return _IMP_atom.CHARMMTopology_add_segments(self, objs)
12477 def clear_segments(self):
12478 """clear_segments(CHARMMTopology self)"""
12479 return _IMP_atom.CHARMMTopology_clear_segments(self)
12482 def get_number_of_segments(self):
12483 """get_number_of_segments(CHARMMTopology self) -> unsigned int"""
12484 return _IMP_atom.CHARMMTopology_get_number_of_segments(self)
12487 def get_has_segments(self):
12488 """get_has_segments(CHARMMTopology self) -> bool"""
12489 return _IMP_atom.CHARMMTopology_get_has_segments(self)
12493 """get_segment(CHARMMTopology self, unsigned int i) -> CHARMMSegmentTopology"""
12494 return _IMP_atom.CHARMMTopology_get_segment(self, i)
12497 def get_segments(self):
12498 """get_segments(CHARMMTopology self) -> IMP::atom::CHARMMSegmentTopologies"""
12499 return _IMP_atom.CHARMMTopology_get_segments(self)
12502 def reserve_segments(self, sz):
12503 """reserve_segments(CHARMMTopology self, unsigned int sz)"""
12504 return _IMP_atom.CHARMMTopology_reserve_segments(self, sz)
12507 def get_version_info(self):
12508 """get_version_info(CHARMMTopology self) -> VersionInfo"""
12509 return _IMP_atom.CHARMMTopology_get_version_info(self)
12513 """__str__(CHARMMTopology self) -> std::string"""
12514 return _IMP_atom.CHARMMTopology___str__(self)
12517 def __repr__(self):
12518 """__repr__(CHARMMTopology self) -> std::string"""
12519 return _IMP_atom.CHARMMTopology___repr__(self)
12524 return _object_cast_to_CHARMMTopology(o)
12526 CHARMMTopology_swigregister = _IMP_atom.CHARMMTopology_swigregister
12527 CHARMMTopology_swigregister(CHARMMTopology)
12530 """Proxy of C++ IMP::atom::CHARMMStereochemistryRestraint class"""
12531 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12533 def __init__(self, *args):
12535 __init__(IMP::atom::CHARMMStereochemistryRestraint self, Hierarchy h, CHARMMTopology topology) -> CHARMMStereochemistryRestraint
12536 __init__(IMP::atom::CHARMMStereochemistryRestraint self, Hierarchy h, CHARMMTopology topology, IMP::ParticlesTemp limit_to_these_particles) -> CHARMMStereochemistryRestraint
12538 this = _IMP_atom.new_CHARMMStereochemistryRestraint(*args)
12540 self.this.append(this)
12544 def get_pair_filter(self):
12545 """get_pair_filter(CHARMMStereochemistryRestraint self) -> StereochemistryPairFilter"""
12546 return _IMP_atom.CHARMMStereochemistryRestraint_get_pair_filter(self)
12549 def get_full_pair_filter(self):
12550 """get_full_pair_filter(CHARMMStereochemistryRestraint self) -> StereochemistryPairFilter"""
12551 return _IMP_atom.CHARMMStereochemistryRestraint_get_full_pair_filter(self)
12554 def do_get_inputs(self):
12555 """do_get_inputs(CHARMMStereochemistryRestraint self) -> IMP::ModelObjectsTemp"""
12556 return _IMP_atom.CHARMMStereochemistryRestraint_do_get_inputs(self)
12559 def get_version_info(self):
12560 """get_version_info(CHARMMStereochemistryRestraint self) -> VersionInfo"""
12561 return _IMP_atom.CHARMMStereochemistryRestraint_get_version_info(self)
12565 """__str__(CHARMMStereochemistryRestraint self) -> std::string"""
12566 return _IMP_atom.CHARMMStereochemistryRestraint___str__(self)
12569 def __repr__(self):
12570 """__repr__(CHARMMStereochemistryRestraint self) -> std::string"""
12571 return _IMP_atom.CHARMMStereochemistryRestraint___repr__(self)
12576 return _object_cast_to_CHARMMStereochemistryRestraint(o)
12578 CHARMMStereochemistryRestraint_swigregister = _IMP_atom.CHARMMStereochemistryRestraint_swigregister
12579 CHARMMStereochemistryRestraint_swigregister(CHARMMStereochemistryRestraint)
12584 add_bonds(Hierarchy d, ForceFieldParameters ffp)
12585 add_bonds(Hierarchy d)
12587 return _IMP_atom.add_bonds(*args)
12591 add_radii(Hierarchy d, ForceFieldParameters ffp, FloatKey radius_key)
12592 add_radii(Hierarchy d, ForceFieldParameters ffp)
12593 add_radii(Hierarchy d)
12595 return _IMP_atom.add_radii(*args)
12597 _IMP_atom.ALBER_swigconstant(_IMP_atom)
12598 ALBER = _IMP_atom.ALBER
12600 _IMP_atom.HARPAZ_swigconstant(_IMP_atom)
12601 HARPAZ = _IMP_atom.HARPAZ
12603 _IMP_atom.ANDERSSON_swigconstant(_IMP_atom)
12604 ANDERSSON = _IMP_atom.ANDERSSON
12606 _IMP_atom.TSAI_swigconstant(_IMP_atom)
12607 TSAI = _IMP_atom.TSAI
12609 _IMP_atom.QUILLIN_swigconstant(_IMP_atom)
12610 QUILLIN = _IMP_atom.QUILLIN
12612 _IMP_atom.SQUIRE_swigconstant(_IMP_atom)
12613 SQUIRE = _IMP_atom.SQUIRE
12616 """get_protein_density_from_reference(IMP::atom::ProteinDensityReference densityReference) -> double"""
12617 return _IMP_atom.get_protein_density_from_reference(densityReference)
12621 get_volume_from_mass(double m, IMP::atom::ProteinDensityReference ref) -> double
12622 get_volume_from_mass(double m) -> double
12624 return _IMP_atom.get_volume_from_mass(*args)
12628 get_mass_from_volume(double v, IMP::atom::ProteinDensityReference ref) -> double
12629 get_mass_from_volume(double v) -> double
12631 return _IMP_atom.get_mass_from_volume(*args)
12634 """get_mass_from_number_of_residues(unsigned int num_aa) -> double"""
12635 return _IMP_atom.get_mass_from_number_of_residues(num_aa)
12638 """get_volume_from_residue_type(ResidueType rt) -> double"""
12639 return _IMP_atom.get_volume_from_residue_type(rt)
12642 """get_molarity(double n, double volume) -> double"""
12643 return _IMP_atom.get_molarity(n, volume)
12645 def get_kd(na, nb, nab, volume):
12646 """get_kd(double na, double nb, double nab, double volume) -> double"""
12647 return _IMP_atom.get_kd(na, nb, nab, volume)
12651 get_einstein_diffusion_coefficient(double r, double temp=-1) -> double
12652 get_einstein_diffusion_coefficient(double r) -> double
12654 return _IMP_atom.get_einstein_diffusion_coefficient(r, temp)
12658 get_einstein_rotational_diffusion_coefficient(double r, double temp=-1) -> double
12659 get_einstein_rotational_diffusion_coefficient(double r) -> double
12661 return _IMP_atom.get_einstein_rotational_diffusion_coefficient(r, temp)
12665 get_diffusion_length(double D, double t) -> double
12666 get_diffusion_length(double D, double force, double t, double temp=-1) -> double
12667 get_diffusion_length(double D, double force, double t) -> double
12669 return _IMP_atom.get_diffusion_length(*args)
12672 """get_diffusion_angle(double D, double dtfs) -> double"""
12673 return _IMP_atom.get_diffusion_angle(D, dtfs)
12677 get_diffusion_coefficient(IMP::algebra::Vector3Ds const & displacements, double dt) -> double
12678 get_diffusion_coefficient(IMP::algebra::Vector3Ds const & displacements, IMP::Floats const & dts) -> double
12680 return _IMP_atom.get_diffusion_coefficient(*args)
12683 """get_rotational_diffusion_coefficient(IMP::algebra::Rotation3Ds const & orientations, double dt) -> double"""
12684 return _IMP_atom.get_rotational_diffusion_coefficient(orientations, dt)
12686 def get_energy_in_femto_joules(energy_in_kcal_per_mol):
12687 """get_energy_in_femto_joules(double energy_in_kcal_per_mol) -> double"""
12688 return _IMP_atom.get_energy_in_femto_joules(energy_in_kcal_per_mol)
12691 """get_force_in_femto_newtons(double force_in_kcal_per_mol_per_angstrom) -> double"""
12692 return _IMP_atom.get_force_in_femto_newtons(force_in_kcal_per_mol_per_angstrom)
12695 """get_spring_constant_in_femto_newtons_per_angstrom(double k_in_kcal_per_mol_per_angstrom_square) -> double"""
12696 return _IMP_atom.get_spring_constant_in_femto_newtons_per_angstrom(k_in_kcal_per_mol_per_angstrom_square)
12698 """Proxy of C++ IMP::atom::EzRestraint class"""
12699 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12701 def __init__(self, m, ps):
12702 """__init__(IMP::atom::EzRestraint self, Model m, _ParticleIndexesAdaptor ps) -> EzRestraint"""
12703 this = _IMP_atom.new_EzRestraint(m, ps)
12705 self.this.append(this)
12709 def get_version_info(self):
12710 """get_version_info(EzRestraint self) -> VersionInfo"""
12711 return _IMP_atom.EzRestraint_get_version_info(self)
12715 """__str__(EzRestraint self) -> std::string"""
12716 return _IMP_atom.EzRestraint___str__(self)
12719 def __repr__(self):
12720 """__repr__(EzRestraint self) -> std::string"""
12721 return _IMP_atom.EzRestraint___repr__(self)
12726 return _object_cast_to_EzRestraint(o)
12728 EzRestraint_swigregister = _IMP_atom.EzRestraint_swigregister
12729 EzRestraint_swigregister(EzRestraint)
12734 create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0, double volume=-1, bool ismol=True) -> Hierarchy
12735 create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0, double volume=-1) -> Hierarchy
12736 create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0) -> Hierarchy
12737 create_protein(Model m, std::string name, double target_radius, int number_of_residues) -> Hierarchy
12738 create_protein(Model m, std::string name, double target_radius, IMP::Ints const domain_boundaries) -> Hierarchy
12740 return _IMP_atom.create_protein(*args)
12744 create_simplified_along_backbone(Hierarchy input, int num_res, bool keep_detailed=False) -> Hierarchy
12745 create_simplified_along_backbone(Hierarchy input, int num_res) -> Hierarchy
12746 create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments, bool keep_detailed=False) -> Hierarchy
12747 create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments) -> Hierarchy
12749 return _IMP_atom.create_simplified_along_backbone(*args)
12752 """create_simplified_from_volume(Hierarchy h, double resolution) -> Hierarchy"""
12753 return _IMP_atom.create_simplified_from_volume(h, resolution)
12756 """create_simplified_assembly_from_volume(Hierarchy h, double resolution) -> Hierarchy"""
12757 return _IMP_atom.create_simplified_assembly_from_volume(h, resolution)
12759 def get_residue_indexes(h):
12760 """get_residue_indexes(Hierarchy h) -> IMP::Ints"""
12761 return _IMP_atom.get_residue_indexes(h)
12763 def get_residue_type(*args):
12765 get_residue_type(char c) -> ResidueType
12766 get_residue_type(Hierarchy h) -> ResidueType
12768 return _IMP_atom.get_residue_type(*args)
12770 def get_atom_type(h):
12771 """get_atom_type(Hierarchy h) -> AtomType"""
12772 return _IMP_atom.get_atom_type(h)
12774 def get_domain_name(h):
12775 """get_domain_name(Hierarchy h) -> std::string"""
12776 return _IMP_atom.get_domain_name(h)
12780 create_excluded_volume_restraint(IMP::atom::Selections const & s) -> Restraint
12781 create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs, double resolution=-1) -> Restraint
12782 create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs) -> Restraint
12784 return _IMP_atom.create_excluded_volume_restraint(*args)
12788 setup_as_approximation(Particle h, IMP::ParticlesTemp const & other, double resolution=-1)
12789 setup_as_approximation(Particle h, IMP::ParticlesTemp const & other)
12790 setup_as_approximation(Hierarchy h, double resolution=-1)
12791 setup_as_approximation(Hierarchy h)
12793 return _IMP_atom.setup_as_approximation(*args)
12794 class _HierarchyTreeVertexIndex(object):
12795 """Proxy of C++ IMP::atom::HierarchyTreeVertexIndex class"""
12796 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12797 __repr__ = _swig_repr
12799 def __init__(self):
12800 """__init__(IMP::atom::HierarchyTreeVertexIndex self) -> _HierarchyTreeVertexIndex"""
12801 this = _IMP_atom.new__HierarchyTreeVertexIndex()
12803 self.this.append(this)
12806 __swig_destroy__ = _IMP_atom.delete__HierarchyTreeVertexIndex
12807 __del__ =
lambda self:
None
12808 _HierarchyTreeVertexIndex_swigregister = _IMP_atom._HierarchyTreeVertexIndex_swigregister
12809 _HierarchyTreeVertexIndex_swigregister(_HierarchyTreeVertexIndex)
12812 def show_as_graphviz(name, out):
12813 """show_as_graphviz(IMP::atom::HierarchyTree const & name, TextOutput out)"""
12814 return _IMP_atom.show_as_graphviz(name, out)
12816 def get_vertex_index(g):
12817 """get_vertex_index(IMP::atom::HierarchyTree const & g) -> _HierarchyTreeVertexIndex"""
12818 return _IMP_atom.get_vertex_index(g)
12821 """get_hierarchy_tree(Hierarchy h) -> IMP::atom::HierarchyTree"""
12822 return _IMP_atom.get_hierarchy_tree(h)
12824 """Proxy of C++ IMP::atom::HierarchyGeometry class"""
12825 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12827 def __init__(self, d, resolution=0):
12829 __init__(IMP::atom::HierarchyGeometry self, Hierarchy d, double resolution=0) -> HierarchyGeometry
12830 __init__(IMP::atom::HierarchyGeometry self, Hierarchy d) -> HierarchyGeometry
12832 this = _IMP_atom.new_HierarchyGeometry(d, resolution)
12834 self.this.append(this)
12838 def get_version_info(self):
12839 """get_version_info(HierarchyGeometry self) -> VersionInfo"""
12840 return _IMP_atom.HierarchyGeometry_get_version_info(self)
12844 """__str__(HierarchyGeometry self) -> std::string"""
12845 return _IMP_atom.HierarchyGeometry___str__(self)
12848 def __repr__(self):
12849 """__repr__(HierarchyGeometry self) -> std::string"""
12850 return _IMP_atom.HierarchyGeometry___repr__(self)
12855 return _object_cast_to_HierarchyGeometry(o)
12857 HierarchyGeometry_swigregister = _IMP_atom.HierarchyGeometry_swigregister
12858 HierarchyGeometry_swigregister(HierarchyGeometry)
12861 """Proxy of C++ IMP::atom::HierarchiesGeometry class"""
12862 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12864 def __init__(self, sc, resolution=-1):
12866 __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc, double resolution=-1) -> HierarchiesGeometry
12867 __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc) -> HierarchiesGeometry
12869 this = _IMP_atom.new_HierarchiesGeometry(sc, resolution)
12871 self.this.append(this)
12875 def get_version_info(self):
12876 """get_version_info(HierarchiesGeometry self) -> VersionInfo"""
12877 return _IMP_atom.HierarchiesGeometry_get_version_info(self)
12881 """__str__(HierarchiesGeometry self) -> std::string"""
12882 return _IMP_atom.HierarchiesGeometry___str__(self)
12885 def __repr__(self):
12886 """__repr__(HierarchiesGeometry self) -> std::string"""
12887 return _IMP_atom.HierarchiesGeometry___repr__(self)
12892 return _object_cast_to_HierarchiesGeometry(o)
12894 HierarchiesGeometry_swigregister = _IMP_atom.HierarchiesGeometry_swigregister
12895 HierarchiesGeometry_swigregister(HierarchiesGeometry)
12900 transform(Hierarchy h, Transformation3D tr)
12901 transform(Hierarchy h, Transformation3D tr)
12903 return _IMP_atom.transform(*args)
12904 class DopePairScore(_ADopeBase):
12905 """Proxy of C++ IMP::atom::DopePairScore class"""
12906 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12908 def __init__(self, *args):
12910 __init__(IMP::atom::DopePairScore self, double threshold) -> DopePairScore
12911 __init__(IMP::atom::DopePairScore self) -> DopePairScore
12912 __init__(IMP::atom::DopePairScore self, double threshold, TextInput data_file) -> DopePairScore
12914 this = _IMP_atom.new_DopePairScore(*args)
12916 self.this.append(this)
12921 """__str__(DopePairScore self) -> std::string"""
12922 return _IMP_atom.DopePairScore___str__(self)
12925 def __repr__(self):
12926 """__repr__(DopePairScore self) -> std::string"""
12927 return _IMP_atom.DopePairScore___repr__(self)
12932 return _object_cast_to_DopePairScore(o)
12934 __swig_destroy__ = _IMP_atom.delete_DopePairScore
12935 __del__ =
lambda self:
None
12936 DopePairScore_swigregister = _IMP_atom.DopePairScore_swigregister
12937 DopePairScore_swigregister(DopePairScore)
12941 """add_dope_score_data(Hierarchy h)"""
12942 return _IMP_atom.add_dope_score_data(h)
12943 class LoopStatisticalPairScore(_ALoopStatisticalBase):
12944 """Proxy of C++ IMP::atom::LoopStatisticalPairScore class"""
12945 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12947 def __init__(self, *args):
12949 __init__(IMP::atom::LoopStatisticalPairScore self, double threshold) -> LoopStatisticalPairScore
12950 __init__(IMP::atom::LoopStatisticalPairScore self) -> LoopStatisticalPairScore
12951 __init__(IMP::atom::LoopStatisticalPairScore self, double threshold, TextInput data_file) -> LoopStatisticalPairScore
12953 this = _IMP_atom.new_LoopStatisticalPairScore(*args)
12955 self.this.append(this)
12960 """__str__(LoopStatisticalPairScore self) -> std::string"""
12961 return _IMP_atom.LoopStatisticalPairScore___str__(self)
12964 def __repr__(self):
12965 """__repr__(LoopStatisticalPairScore self) -> std::string"""
12966 return _IMP_atom.LoopStatisticalPairScore___repr__(self)
12971 return _object_cast_to_LoopStatisticalPairScore(o)
12973 __swig_destroy__ = _IMP_atom.delete_LoopStatisticalPairScore
12974 __del__ =
lambda self:
None
12975 LoopStatisticalPairScore_swigregister = _IMP_atom.LoopStatisticalPairScore_swigregister
12976 LoopStatisticalPairScore_swigregister(LoopStatisticalPairScore)
12980 """add_loop_statistical_score_data(Hierarchy h)"""
12981 return _IMP_atom.add_loop_statistical_score_data(h)
12982 class OrientedSoapPairScore(_OrientedSoapBase):
12983 """Proxy of C++ IMP::atom::OrientedSoapPairScore class"""
12984 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12986 def __init__(self, library):
12987 """__init__(IMP::atom::OrientedSoapPairScore self, std::string library) -> OrientedSoapPairScore"""
12988 this = _IMP_atom.new_OrientedSoapPairScore(library)
12990 self.this.append(this)
12994 def get_pair_filter(self):
12995 """get_pair_filter(OrientedSoapPairScore self) -> SoapPairFilter"""
12996 return _IMP_atom.OrientedSoapPairScore_get_pair_filter(self)
13000 """__str__(OrientedSoapPairScore self) -> std::string"""
13001 return _IMP_atom.OrientedSoapPairScore___str__(self)
13004 def __repr__(self):
13005 """__repr__(OrientedSoapPairScore self) -> std::string"""
13006 return _IMP_atom.OrientedSoapPairScore___repr__(self)
13011 return _object_cast_to_OrientedSoapPairScore(o)
13013 __swig_destroy__ = _IMP_atom.delete_OrientedSoapPairScore
13014 __del__ =
lambda self:
None
13015 OrientedSoapPairScore_swigregister = _IMP_atom.OrientedSoapPairScore_swigregister
13016 OrientedSoapPairScore_swigregister(OrientedSoapPairScore)
13019 """Proxy of C++ IMP::atom::SameResiduePairFilter class"""
13020 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13022 def __init__(self):
13023 """__init__(IMP::atom::SameResiduePairFilter self) -> SameResiduePairFilter"""
13024 this = _IMP_atom.new_SameResiduePairFilter()
13026 self.this.append(this)
13030 def do_get_inputs(self, m, pis):
13031 """do_get_inputs(SameResiduePairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
13032 return _IMP_atom.SameResiduePairFilter_do_get_inputs(self, m, pis)
13035 def get_value(self, *args):
13037 get_value(SameResiduePairFilter self, IMP::ParticlePair const & a) -> int
13038 get_value(SameResiduePairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
13040 return _IMP_atom.SameResiduePairFilter_get_value(self, *args)
13043 def get_value_index(self, *args):
13045 get_value_index(SameResiduePairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
13046 get_value_index(SameResiduePairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
13048 return _IMP_atom.SameResiduePairFilter_get_value_index(self, *args)
13051 def get_version_info(self):
13052 """get_version_info(SameResiduePairFilter self) -> VersionInfo"""
13053 return _IMP_atom.SameResiduePairFilter_get_version_info(self)
13057 """__str__(SameResiduePairFilter self) -> std::string"""
13058 return _IMP_atom.SameResiduePairFilter___str__(self)
13061 def __repr__(self):
13062 """__repr__(SameResiduePairFilter self) -> std::string"""
13063 return _IMP_atom.SameResiduePairFilter___repr__(self)
13068 return _object_cast_to_SameResiduePairFilter(o)
13070 SameResiduePairFilter_swigregister = _IMP_atom.SameResiduePairFilter_swigregister
13071 SameResiduePairFilter_swigregister(SameResiduePairFilter)
13074 """Proxy of C++ IMP::atom::RemoveRigidMotionOptimizerState class"""
13075 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13077 def __init__(self, m, pis):
13078 """__init__(IMP::atom::RemoveRigidMotionOptimizerState self, Model m, _ParticleIndexesAdaptor pis) -> RemoveRigidMotionOptimizerState"""
13079 this = _IMP_atom.new_RemoveRigidMotionOptimizerState(m, pis)
13081 self.this.append(this)
13085 def set_particles(self, pis):
13086 """set_particles(RemoveRigidMotionOptimizerState self, IMP::Particles const & pis)"""
13087 return _IMP_atom.RemoveRigidMotionOptimizerState_set_particles(self, pis)
13090 def remove_rigid_motion(self):
13091 """remove_rigid_motion(RemoveRigidMotionOptimizerState self)"""
13092 return _IMP_atom.RemoveRigidMotionOptimizerState_remove_rigid_motion(self)
13095 def get_version_info(self):
13096 """get_version_info(RemoveRigidMotionOptimizerState self) -> VersionInfo"""
13097 return _IMP_atom.RemoveRigidMotionOptimizerState_get_version_info(self)
13101 """__str__(RemoveRigidMotionOptimizerState self) -> std::string"""
13102 return _IMP_atom.RemoveRigidMotionOptimizerState___str__(self)
13105 def __repr__(self):
13106 """__repr__(RemoveRigidMotionOptimizerState self) -> std::string"""
13107 return _IMP_atom.RemoveRigidMotionOptimizerState___repr__(self)
13112 return _object_cast_to_RemoveRigidMotionOptimizerState(o)
13114 RemoveRigidMotionOptimizerState_swigregister = _IMP_atom.RemoveRigidMotionOptimizerState_swigregister
13115 RemoveRigidMotionOptimizerState_swigregister(RemoveRigidMotionOptimizerState)
13118 """Proxy of C++ IMP::atom::BerendsenThermostatOptimizerState class"""
13119 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13121 def __init__(self, pis, temperature, tau):
13122 """__init__(IMP::atom::BerendsenThermostatOptimizerState self, IMP::Particles const & pis, double temperature, double tau) -> BerendsenThermostatOptimizerState"""
13123 this = _IMP_atom.new_BerendsenThermostatOptimizerState(pis, temperature, tau)
13125 self.this.append(this)
13129 def set_particles(self, pis):
13130 """set_particles(BerendsenThermostatOptimizerState self, IMP::Particles const & pis)"""
13131 return _IMP_atom.BerendsenThermostatOptimizerState_set_particles(self, pis)
13134 def get_temperature(self):
13135 """get_temperature(BerendsenThermostatOptimizerState self) -> double"""
13136 return _IMP_atom.BerendsenThermostatOptimizerState_get_temperature(self)
13140 """get_tau(BerendsenThermostatOptimizerState self) -> double"""
13141 return _IMP_atom.BerendsenThermostatOptimizerState_get_tau(self)
13144 def set_temperature(self, temperature):
13145 """set_temperature(BerendsenThermostatOptimizerState self, double temperature)"""
13146 return _IMP_atom.BerendsenThermostatOptimizerState_set_temperature(self, temperature)
13149 def set_tau(self, tau):
13150 """set_tau(BerendsenThermostatOptimizerState self, double tau)"""
13151 return _IMP_atom.BerendsenThermostatOptimizerState_set_tau(self, tau)
13154 def rescale_velocities(self):
13155 """rescale_velocities(BerendsenThermostatOptimizerState self)"""
13156 return _IMP_atom.BerendsenThermostatOptimizerState_rescale_velocities(self)
13159 def get_version_info(self):
13160 """get_version_info(BerendsenThermostatOptimizerState self) -> VersionInfo"""
13161 return _IMP_atom.BerendsenThermostatOptimizerState_get_version_info(self)
13165 """__str__(BerendsenThermostatOptimizerState self) -> std::string"""
13166 return _IMP_atom.BerendsenThermostatOptimizerState___str__(self)
13169 def __repr__(self):
13170 """__repr__(BerendsenThermostatOptimizerState self) -> std::string"""
13171 return _IMP_atom.BerendsenThermostatOptimizerState___repr__(self)
13176 return _object_cast_to_BerendsenThermostatOptimizerState(o)
13178 BerendsenThermostatOptimizerState_swigregister = _IMP_atom.BerendsenThermostatOptimizerState_swigregister
13179 BerendsenThermostatOptimizerState_swigregister(BerendsenThermostatOptimizerState)
13182 """Proxy of C++ IMP::atom::LangevinThermostatOptimizerState class"""
13183 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13185 def __init__(self, m, pis, temperature, gamma):
13186 """__init__(IMP::atom::LangevinThermostatOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature, double gamma) -> LangevinThermostatOptimizerState"""
13187 this = _IMP_atom.new_LangevinThermostatOptimizerState(m, pis, temperature, gamma)
13189 self.this.append(this)
13193 def set_particles(self, pis):
13194 """set_particles(LangevinThermostatOptimizerState self, IMP::Particles const & pis)"""
13195 return _IMP_atom.LangevinThermostatOptimizerState_set_particles(self, pis)
13198 def get_temperature(self):
13199 """get_temperature(LangevinThermostatOptimizerState self) -> double"""
13200 return _IMP_atom.LangevinThermostatOptimizerState_get_temperature(self)
13203 def get_gamma(self):
13204 """get_gamma(LangevinThermostatOptimizerState self) -> double"""
13205 return _IMP_atom.LangevinThermostatOptimizerState_get_gamma(self)
13208 def set_temperature(self, temperature):
13209 """set_temperature(LangevinThermostatOptimizerState self, double temperature)"""
13210 return _IMP_atom.LangevinThermostatOptimizerState_set_temperature(self, temperature)
13213 def set_gamma(self, gamma):
13214 """set_gamma(LangevinThermostatOptimizerState self, double gamma)"""
13215 return _IMP_atom.LangevinThermostatOptimizerState_set_gamma(self, gamma)
13218 def rescale_velocities(self):
13219 """rescale_velocities(LangevinThermostatOptimizerState self)"""
13220 return _IMP_atom.LangevinThermostatOptimizerState_rescale_velocities(self)
13223 def get_version_info(self):
13224 """get_version_info(LangevinThermostatOptimizerState self) -> VersionInfo"""
13225 return _IMP_atom.LangevinThermostatOptimizerState_get_version_info(self)
13229 """__str__(LangevinThermostatOptimizerState self) -> std::string"""
13230 return _IMP_atom.LangevinThermostatOptimizerState___str__(self)
13233 def __repr__(self):
13234 """__repr__(LangevinThermostatOptimizerState self) -> std::string"""
13235 return _IMP_atom.LangevinThermostatOptimizerState___repr__(self)
13240 return _object_cast_to_LangevinThermostatOptimizerState(o)
13242 LangevinThermostatOptimizerState_swigregister = _IMP_atom.LangevinThermostatOptimizerState_swigregister
13243 LangevinThermostatOptimizerState_swigregister(LangevinThermostatOptimizerState)
13246 """Proxy of C++ IMP::atom::PDBSelector class"""
13247 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13249 def __init__(self, name):
13250 """__init__(IMP::atom::PDBSelector self, std::string name) -> PDBSelector"""
13251 if self.__class__ == PDBSelector:
13255 this = _IMP_atom.new_PDBSelector(_self, name)
13257 self.this.append(this)
13261 if self.__class__ != PDBSelector:
13262 _director_objects.register(self)
13267 def get_is_selected(self, pdb_line):
13268 """get_is_selected(PDBSelector self, std::string const & pdb_line) -> bool"""
13269 return _IMP_atom.PDBSelector_get_is_selected(self, pdb_line)
13271 __swig_destroy__ = _IMP_atom.delete_PDBSelector
13272 __del__ =
lambda self:
None
13275 """__str__(PDBSelector self) -> std::string"""
13276 return _IMP_atom.PDBSelector___str__(self)
13279 def __repr__(self):
13280 """__repr__(PDBSelector self) -> std::string"""
13281 return _IMP_atom.PDBSelector___repr__(self)
13286 return _object_cast_to_PDBSelector(o)
13289 def get_type_name(self):
13290 return self.__class__.__name__
13291 def do_show(self, out):
13293 def get_version_info(self):
13294 if"IMP::atom" ==
"IMP":
13295 return VersionInfo(self.__module__,
13302 return _object_cast_to_PDBSelector(o)
13305 def __and__(self, s):
13306 return AndPDBSelector(self, s)
13307 def __or__(self, s):
13308 return OrPDBSelector(self, s)
13309 def __xor__(self, s):
13310 return XorPDBSelector(self, s)
13311 def __invert__(self):
13312 return NotPDBSelector(self)
13313 def __sub__(self, s):
13314 return AndPDBSelector(self, NotPDBSelector(s))
13316 def __disown__(self):
13318 _IMP_atom.disown_PDBSelector(self)
13319 return weakref_proxy(self)
13321 def do_destroy(self):
13322 """do_destroy(PDBSelector self)"""
13323 return _IMP_atom.PDBSelector_do_destroy(self)
13325 PDBSelector_swigregister = _IMP_atom.PDBSelector_swigregister
13326 PDBSelector_swigregister(PDBSelector)
13328 class NonAlternativePDBSelector(PDBSelector):
13329 """Proxy of C++ IMP::atom::NonAlternativePDBSelector class"""
13330 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13332 def __init__(self, *args):
13334 __init__(IMP::atom::NonAlternativePDBSelector self, std::string name) -> NonAlternativePDBSelector
13335 __init__(IMP::atom::NonAlternativePDBSelector self) -> NonAlternativePDBSelector
13337 this = _IMP_atom.new_NonAlternativePDBSelector(*args)
13339 self.this.append(this)
13343 def get_version_info(self):
13344 """get_version_info(NonAlternativePDBSelector self) -> VersionInfo"""
13345 return _IMP_atom.NonAlternativePDBSelector_get_version_info(self)
13349 """__str__(NonAlternativePDBSelector self) -> std::string"""
13350 return _IMP_atom.NonAlternativePDBSelector___str__(self)
13353 def __repr__(self):
13354 """__repr__(NonAlternativePDBSelector self) -> std::string"""
13355 return _IMP_atom.NonAlternativePDBSelector___repr__(self)
13360 return _object_cast_to_NonAlternativePDBSelector(o)
13362 NonAlternativePDBSelector_swigregister = _IMP_atom.NonAlternativePDBSelector_swigregister
13363 NonAlternativePDBSelector_swigregister(NonAlternativePDBSelector)
13365 class ATOMPDBSelector(NonAlternativePDBSelector):
13366 """Proxy of C++ IMP::atom::ATOMPDBSelector class"""
13367 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13369 def __init__(self, *args):
13371 __init__(IMP::atom::ATOMPDBSelector self, std::string name) -> ATOMPDBSelector
13372 __init__(IMP::atom::ATOMPDBSelector self) -> ATOMPDBSelector
13374 this = _IMP_atom.new_ATOMPDBSelector(*args)
13376 self.this.append(this)
13381 """__str__(ATOMPDBSelector self) -> std::string"""
13382 return _IMP_atom.ATOMPDBSelector___str__(self)
13385 def __repr__(self):
13386 """__repr__(ATOMPDBSelector self) -> std::string"""
13387 return _IMP_atom.ATOMPDBSelector___repr__(self)
13392 return _object_cast_to_ATOMPDBSelector(o)
13394 ATOMPDBSelector_swigregister = _IMP_atom.ATOMPDBSelector_swigregister
13395 ATOMPDBSelector_swigregister(ATOMPDBSelector)
13397 class CAlphaPDBSelector(NonAlternativePDBSelector):
13398 """Proxy of C++ IMP::atom::CAlphaPDBSelector class"""
13399 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13401 def __init__(self, *args):
13403 __init__(IMP::atom::CAlphaPDBSelector self, std::string name) -> CAlphaPDBSelector
13404 __init__(IMP::atom::CAlphaPDBSelector self) -> CAlphaPDBSelector
13406 this = _IMP_atom.new_CAlphaPDBSelector(*args)
13408 self.this.append(this)
13413 """__str__(CAlphaPDBSelector self) -> std::string"""
13414 return _IMP_atom.CAlphaPDBSelector___str__(self)
13417 def __repr__(self):
13418 """__repr__(CAlphaPDBSelector self) -> std::string"""
13419 return _IMP_atom.CAlphaPDBSelector___repr__(self)
13424 return _object_cast_to_CAlphaPDBSelector(o)
13426 CAlphaPDBSelector_swigregister = _IMP_atom.CAlphaPDBSelector_swigregister
13427 CAlphaPDBSelector_swigregister(CAlphaPDBSelector)
13429 class CBetaPDBSelector(NonAlternativePDBSelector):
13430 """Proxy of C++ IMP::atom::CBetaPDBSelector class"""
13431 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13433 def __init__(self, *args):
13435 __init__(IMP::atom::CBetaPDBSelector self, std::string name) -> CBetaPDBSelector
13436 __init__(IMP::atom::CBetaPDBSelector self) -> CBetaPDBSelector
13438 this = _IMP_atom.new_CBetaPDBSelector(*args)
13440 self.this.append(this)
13445 """__str__(CBetaPDBSelector self) -> std::string"""
13446 return _IMP_atom.CBetaPDBSelector___str__(self)
13449 def __repr__(self):
13450 """__repr__(CBetaPDBSelector self) -> std::string"""
13451 return _IMP_atom.CBetaPDBSelector___repr__(self)
13456 return _object_cast_to_CBetaPDBSelector(o)
13458 CBetaPDBSelector_swigregister = _IMP_atom.CBetaPDBSelector_swigregister
13459 CBetaPDBSelector_swigregister(CBetaPDBSelector)
13461 class AtomTypePDBSelector(PDBSelector):
13462 """Proxy of C++ IMP::atom::AtomTypePDBSelector class"""
13463 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13465 def __init__(self, *args):
13467 __init__(IMP::atom::AtomTypePDBSelector self, IMP::Strings atom_types, std::string name) -> AtomTypePDBSelector
13468 __init__(IMP::atom::AtomTypePDBSelector self, IMP::Strings atom_types) -> AtomTypePDBSelector
13470 this = _IMP_atom.new_AtomTypePDBSelector(*args)
13472 self.this.append(this)
13476 def get_version_info(self):
13477 """get_version_info(AtomTypePDBSelector self) -> VersionInfo"""
13478 return _IMP_atom.AtomTypePDBSelector_get_version_info(self)
13482 """__str__(AtomTypePDBSelector self) -> std::string"""
13483 return _IMP_atom.AtomTypePDBSelector___str__(self)
13486 def __repr__(self):
13487 """__repr__(AtomTypePDBSelector self) -> std::string"""
13488 return _IMP_atom.AtomTypePDBSelector___repr__(self)
13493 return _object_cast_to_AtomTypePDBSelector(o)
13495 AtomTypePDBSelector_swigregister = _IMP_atom.AtomTypePDBSelector_swigregister
13496 AtomTypePDBSelector_swigregister(AtomTypePDBSelector)
13498 class ResidueTypePDBSelector(PDBSelector):
13499 """Proxy of C++ IMP::atom::ResidueTypePDBSelector class"""
13500 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13502 def __init__(self, *args):
13504 __init__(IMP::atom::ResidueTypePDBSelector self, IMP::Strings residue_types, std::string name) -> ResidueTypePDBSelector
13505 __init__(IMP::atom::ResidueTypePDBSelector self, IMP::Strings residue_types) -> ResidueTypePDBSelector
13507 this = _IMP_atom.new_ResidueTypePDBSelector(*args)
13509 self.this.append(this)
13513 def get_version_info(self):
13514 """get_version_info(ResidueTypePDBSelector self) -> VersionInfo"""
13515 return _IMP_atom.ResidueTypePDBSelector_get_version_info(self)
13519 """__str__(ResidueTypePDBSelector self) -> std::string"""
13520 return _IMP_atom.ResidueTypePDBSelector___str__(self)
13523 def __repr__(self):
13524 """__repr__(ResidueTypePDBSelector self) -> std::string"""
13525 return _IMP_atom.ResidueTypePDBSelector___repr__(self)
13530 return _object_cast_to_ResidueTypePDBSelector(o)
13532 ResidueTypePDBSelector_swigregister = _IMP_atom.ResidueTypePDBSelector_swigregister
13533 ResidueTypePDBSelector_swigregister(ResidueTypePDBSelector)
13535 class CPDBSelector(NonAlternativePDBSelector):
13536 """Proxy of C++ IMP::atom::CPDBSelector class"""
13537 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13539 def __init__(self, *args):
13541 __init__(IMP::atom::CPDBSelector self, std::string name) -> CPDBSelector
13542 __init__(IMP::atom::CPDBSelector self) -> CPDBSelector
13544 this = _IMP_atom.new_CPDBSelector(*args)
13546 self.this.append(this)
13551 """__str__(CPDBSelector self) -> std::string"""
13552 return _IMP_atom.CPDBSelector___str__(self)
13555 def __repr__(self):
13556 """__repr__(CPDBSelector self) -> std::string"""
13557 return _IMP_atom.CPDBSelector___repr__(self)
13562 return _object_cast_to_CPDBSelector(o)
13564 CPDBSelector_swigregister = _IMP_atom.CPDBSelector_swigregister
13565 CPDBSelector_swigregister(CPDBSelector)
13567 class NPDBSelector(NonAlternativePDBSelector):
13568 """Proxy of C++ IMP::atom::NPDBSelector class"""
13569 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13571 def __init__(self, *args):
13573 __init__(IMP::atom::NPDBSelector self, std::string name) -> NPDBSelector
13574 __init__(IMP::atom::NPDBSelector self) -> NPDBSelector
13576 this = _IMP_atom.new_NPDBSelector(*args)
13578 self.this.append(this)
13583 """__str__(NPDBSelector self) -> std::string"""
13584 return _IMP_atom.NPDBSelector___str__(self)
13587 def __repr__(self):
13588 """__repr__(NPDBSelector self) -> std::string"""
13589 return _IMP_atom.NPDBSelector___repr__(self)
13594 return _object_cast_to_NPDBSelector(o)
13596 NPDBSelector_swigregister = _IMP_atom.NPDBSelector_swigregister
13597 NPDBSelector_swigregister(NPDBSelector)
13599 class AllPDBSelector(PDBSelector):
13600 """Proxy of C++ IMP::atom::AllPDBSelector class"""
13601 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13603 def __init__(self, *args):
13605 __init__(IMP::atom::AllPDBSelector self, std::string name) -> AllPDBSelector
13606 __init__(IMP::atom::AllPDBSelector self) -> AllPDBSelector
13608 this = _IMP_atom.new_AllPDBSelector(*args)
13610 self.this.append(this)
13614 def get_version_info(self):
13615 """get_version_info(AllPDBSelector self) -> VersionInfo"""
13616 return _IMP_atom.AllPDBSelector_get_version_info(self)
13620 """__str__(AllPDBSelector self) -> std::string"""
13621 return _IMP_atom.AllPDBSelector___str__(self)
13624 def __repr__(self):
13625 """__repr__(AllPDBSelector self) -> std::string"""
13626 return _IMP_atom.AllPDBSelector___repr__(self)
13631 return _object_cast_to_AllPDBSelector(o)
13633 AllPDBSelector_swigregister = _IMP_atom.AllPDBSelector_swigregister
13634 AllPDBSelector_swigregister(AllPDBSelector)
13636 class ChainPDBSelector(NonAlternativePDBSelector):
13637 """Proxy of C++ IMP::atom::ChainPDBSelector class"""
13638 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13640 def __init__(self, *args):
13642 __init__(IMP::atom::ChainPDBSelector self, std::string const & chains, std::string name) -> ChainPDBSelector
13643 __init__(IMP::atom::ChainPDBSelector self, std::string const & chains) -> ChainPDBSelector
13645 this = _IMP_atom.new_ChainPDBSelector(*args)
13647 self.this.append(this)
13652 """__str__(ChainPDBSelector self) -> std::string"""
13653 return _IMP_atom.ChainPDBSelector___str__(self)
13656 def __repr__(self):
13657 """__repr__(ChainPDBSelector self) -> std::string"""
13658 return _IMP_atom.ChainPDBSelector___repr__(self)
13663 return _object_cast_to_ChainPDBSelector(o)
13665 ChainPDBSelector_swigregister = _IMP_atom.ChainPDBSelector_swigregister
13666 ChainPDBSelector_swigregister(ChainPDBSelector)
13668 class WaterPDBSelector(NonAlternativePDBSelector):
13669 """Proxy of C++ IMP::atom::WaterPDBSelector class"""
13670 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13672 def __init__(self, *args):
13674 __init__(IMP::atom::WaterPDBSelector self, std::string name) -> WaterPDBSelector
13675 __init__(IMP::atom::WaterPDBSelector self) -> WaterPDBSelector
13677 this = _IMP_atom.new_WaterPDBSelector(*args)
13679 self.this.append(this)
13684 """__str__(WaterPDBSelector self) -> std::string"""
13685 return _IMP_atom.WaterPDBSelector___str__(self)
13688 def __repr__(self):
13689 """__repr__(WaterPDBSelector self) -> std::string"""
13690 return _IMP_atom.WaterPDBSelector___repr__(self)
13695 return _object_cast_to_WaterPDBSelector(o)
13697 WaterPDBSelector_swigregister = _IMP_atom.WaterPDBSelector_swigregister
13698 WaterPDBSelector_swigregister(WaterPDBSelector)
13700 class HydrogenPDBSelector(NonAlternativePDBSelector):
13701 """Proxy of C++ IMP::atom::HydrogenPDBSelector class"""
13702 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13704 def __init__(self, *args):
13706 __init__(IMP::atom::HydrogenPDBSelector self, std::string name) -> HydrogenPDBSelector
13707 __init__(IMP::atom::HydrogenPDBSelector self) -> HydrogenPDBSelector
13709 this = _IMP_atom.new_HydrogenPDBSelector(*args)
13711 self.this.append(this)
13716 """__str__(HydrogenPDBSelector self) -> std::string"""
13717 return _IMP_atom.HydrogenPDBSelector___str__(self)
13720 def __repr__(self):
13721 """__repr__(HydrogenPDBSelector self) -> std::string"""
13722 return _IMP_atom.HydrogenPDBSelector___repr__(self)
13727 return _object_cast_to_HydrogenPDBSelector(o)
13729 HydrogenPDBSelector_swigregister = _IMP_atom.HydrogenPDBSelector_swigregister
13730 HydrogenPDBSelector_swigregister(HydrogenPDBSelector)
13732 class NonWaterNonHydrogenPDBSelector(NonAlternativePDBSelector):
13733 """Proxy of C++ IMP::atom::NonWaterNonHydrogenPDBSelector class"""
13734 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13736 def __init__(self, *args):
13738 __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self, std::string name) -> NonWaterNonHydrogenPDBSelector
13739 __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self) -> NonWaterNonHydrogenPDBSelector
13741 this = _IMP_atom.new_NonWaterNonHydrogenPDBSelector(*args)
13743 self.this.append(this)
13748 """__str__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
13749 return _IMP_atom.NonWaterNonHydrogenPDBSelector___str__(self)
13752 def __repr__(self):
13753 """__repr__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
13754 return _IMP_atom.NonWaterNonHydrogenPDBSelector___repr__(self)
13759 return _object_cast_to_NonWaterNonHydrogenPDBSelector(o)
13761 NonWaterNonHydrogenPDBSelector_swigregister = _IMP_atom.NonWaterNonHydrogenPDBSelector_swigregister
13762 NonWaterNonHydrogenPDBSelector_swigregister(NonWaterNonHydrogenPDBSelector)
13764 class NonHydrogenPDBSelector(NonAlternativePDBSelector):
13765 """Proxy of C++ IMP::atom::NonHydrogenPDBSelector class"""
13766 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13768 def __init__(self, *args):
13770 __init__(IMP::atom::NonHydrogenPDBSelector self, std::string name) -> NonHydrogenPDBSelector
13771 __init__(IMP::atom::NonHydrogenPDBSelector self) -> NonHydrogenPDBSelector
13773 this = _IMP_atom.new_NonHydrogenPDBSelector(*args)
13775 self.this.append(this)
13780 """__str__(NonHydrogenPDBSelector self) -> std::string"""
13781 return _IMP_atom.NonHydrogenPDBSelector___str__(self)
13784 def __repr__(self):
13785 """__repr__(NonHydrogenPDBSelector self) -> std::string"""
13786 return _IMP_atom.NonHydrogenPDBSelector___repr__(self)
13791 return _object_cast_to_NonHydrogenPDBSelector(o)
13793 NonHydrogenPDBSelector_swigregister = _IMP_atom.NonHydrogenPDBSelector_swigregister
13794 NonHydrogenPDBSelector_swigregister(NonHydrogenPDBSelector)
13796 class NonWaterPDBSelector(NonAlternativePDBSelector):
13797 """Proxy of C++ IMP::atom::NonWaterPDBSelector class"""
13798 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13800 def __init__(self, *args):
13802 __init__(IMP::atom::NonWaterPDBSelector self, std::string name) -> NonWaterPDBSelector
13803 __init__(IMP::atom::NonWaterPDBSelector self) -> NonWaterPDBSelector
13805 this = _IMP_atom.new_NonWaterPDBSelector(*args)
13807 self.this.append(this)
13812 """__str__(NonWaterPDBSelector self) -> std::string"""
13813 return _IMP_atom.NonWaterPDBSelector___str__(self)
13816 def __repr__(self):
13817 """__repr__(NonWaterPDBSelector self) -> std::string"""
13818 return _IMP_atom.NonWaterPDBSelector___repr__(self)
13823 return _object_cast_to_NonWaterPDBSelector(o)
13825 NonWaterPDBSelector_swigregister = _IMP_atom.NonWaterPDBSelector_swigregister
13826 NonWaterPDBSelector_swigregister(NonWaterPDBSelector)
13828 class BackbonePDBSelector(NonWaterNonHydrogenPDBSelector):
13829 """Proxy of C++ IMP::atom::BackbonePDBSelector class"""
13830 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13832 def __init__(self, *args):
13834 __init__(IMP::atom::BackbonePDBSelector self, std::string name) -> BackbonePDBSelector
13835 __init__(IMP::atom::BackbonePDBSelector self) -> BackbonePDBSelector
13837 this = _IMP_atom.new_BackbonePDBSelector(*args)
13839 self.this.append(this)
13844 """__str__(BackbonePDBSelector self) -> std::string"""
13845 return _IMP_atom.BackbonePDBSelector___str__(self)
13848 def __repr__(self):
13849 """__repr__(BackbonePDBSelector self) -> std::string"""
13850 return _IMP_atom.BackbonePDBSelector___repr__(self)
13855 return _object_cast_to_BackbonePDBSelector(o)
13857 BackbonePDBSelector_swigregister = _IMP_atom.BackbonePDBSelector_swigregister
13858 BackbonePDBSelector_swigregister(BackbonePDBSelector)
13860 class PPDBSelector(NonAlternativePDBSelector):
13861 """Proxy of C++ IMP::atom::PPDBSelector class"""
13862 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13864 def __init__(self, *args):
13866 __init__(IMP::atom::PPDBSelector self, std::string name) -> PPDBSelector
13867 __init__(IMP::atom::PPDBSelector self) -> PPDBSelector
13869 this = _IMP_atom.new_PPDBSelector(*args)
13871 self.this.append(this)
13876 """__str__(PPDBSelector self) -> std::string"""
13877 return _IMP_atom.PPDBSelector___str__(self)
13880 def __repr__(self):
13881 """__repr__(PPDBSelector self) -> std::string"""
13882 return _IMP_atom.PPDBSelector___repr__(self)
13887 return _object_cast_to_PPDBSelector(o)
13889 PPDBSelector_swigregister = _IMP_atom.PPDBSelector_swigregister
13890 PPDBSelector_swigregister(PPDBSelector)
13892 class AndPDBSelector(PDBSelector):
13893 """Proxy of C++ IMP::atom::AndPDBSelector class"""
13894 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13896 def get_version_info(self):
13897 """get_version_info(AndPDBSelector self) -> VersionInfo"""
13898 return _IMP_atom.AndPDBSelector_get_version_info(self)
13901 def __init__(self, a, b):
13902 """__init__(IMP::atom::AndPDBSelector self, PDBSelector a, PDBSelector b) -> AndPDBSelector"""
13903 this = _IMP_atom.new_AndPDBSelector(a, b)
13905 self.this.append(this)
13910 """__str__(AndPDBSelector self) -> std::string"""
13911 return _IMP_atom.AndPDBSelector___str__(self)
13914 def __repr__(self):
13915 """__repr__(AndPDBSelector self) -> std::string"""
13916 return _IMP_atom.AndPDBSelector___repr__(self)
13921 return _object_cast_to_AndPDBSelector(o)
13923 AndPDBSelector_swigregister = _IMP_atom.AndPDBSelector_swigregister
13924 AndPDBSelector_swigregister(AndPDBSelector)
13926 class OrPDBSelector(PDBSelector):
13927 """Proxy of C++ IMP::atom::OrPDBSelector class"""
13928 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13930 def get_version_info(self):
13931 """get_version_info(OrPDBSelector self) -> VersionInfo"""
13932 return _IMP_atom.OrPDBSelector_get_version_info(self)
13935 def __init__(self, a, b):
13936 """__init__(IMP::atom::OrPDBSelector self, PDBSelector a, PDBSelector b) -> OrPDBSelector"""
13937 this = _IMP_atom.new_OrPDBSelector(a, b)
13939 self.this.append(this)
13944 """__str__(OrPDBSelector self) -> std::string"""
13945 return _IMP_atom.OrPDBSelector___str__(self)
13948 def __repr__(self):
13949 """__repr__(OrPDBSelector self) -> std::string"""
13950 return _IMP_atom.OrPDBSelector___repr__(self)
13955 return _object_cast_to_OrPDBSelector(o)
13957 OrPDBSelector_swigregister = _IMP_atom.OrPDBSelector_swigregister
13958 OrPDBSelector_swigregister(OrPDBSelector)
13960 class XorPDBSelector(PDBSelector):
13961 """Proxy of C++ IMP::atom::XorPDBSelector class"""
13962 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13964 def get_version_info(self):
13965 """get_version_info(XorPDBSelector self) -> VersionInfo"""
13966 return _IMP_atom.XorPDBSelector_get_version_info(self)
13969 def __init__(self, a, b):
13970 """__init__(IMP::atom::XorPDBSelector self, PDBSelector a, PDBSelector b) -> XorPDBSelector"""
13971 this = _IMP_atom.new_XorPDBSelector(a, b)
13973 self.this.append(this)
13978 """__str__(XorPDBSelector self) -> std::string"""
13979 return _IMP_atom.XorPDBSelector___str__(self)
13982 def __repr__(self):
13983 """__repr__(XorPDBSelector self) -> std::string"""
13984 return _IMP_atom.XorPDBSelector___repr__(self)
13989 return _object_cast_to_XorPDBSelector(o)
13991 XorPDBSelector_swigregister = _IMP_atom.XorPDBSelector_swigregister
13992 XorPDBSelector_swigregister(XorPDBSelector)
13994 class NotPDBSelector(PDBSelector):
13995 """Proxy of C++ IMP::atom::NotPDBSelector class"""
13996 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13998 def get_version_info(self):
13999 """get_version_info(NotPDBSelector self) -> VersionInfo"""
14000 return _IMP_atom.NotPDBSelector_get_version_info(self)
14003 def __init__(self, a):
14004 """__init__(IMP::atom::NotPDBSelector self, PDBSelector a) -> NotPDBSelector"""
14005 this = _IMP_atom.new_NotPDBSelector(a)
14007 self.this.append(this)
14012 """__str__(NotPDBSelector self) -> std::string"""
14013 return _IMP_atom.NotPDBSelector___str__(self)
14016 def __repr__(self):
14017 """__repr__(NotPDBSelector self) -> std::string"""
14018 return _IMP_atom.NotPDBSelector___repr__(self)
14023 return _object_cast_to_NotPDBSelector(o)
14025 NotPDBSelector_swigregister = _IMP_atom.NotPDBSelector_swigregister
14026 NotPDBSelector_swigregister(NotPDBSelector)
14029 def get_default_pdb_selector():
14030 """get_default_pdb_selector() -> PDBSelector"""
14031 return _IMP_atom.get_default_pdb_selector()
14035 read_pdb(TextInput input, Model model, PDBSelector selector, bool select_first_model=True, bool no_radii=False) -> Hierarchy
14036 read_pdb(TextInput input, Model model, PDBSelector selector, bool select_first_model=True) -> Hierarchy
14037 read_pdb(TextInput input, Model model, PDBSelector selector) -> Hierarchy
14038 read_pdb(TextInput input, Model model) -> Hierarchy
14039 read_pdb(TextInput input, int model, Hierarchy h)
14041 return _IMP_atom.read_pdb(*args)
14045 read_multimodel_pdb(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> IMP::atom::Hierarchies
14046 read_multimodel_pdb(TextInput input, Model model, PDBSelector selector) -> IMP::atom::Hierarchies
14047 read_multimodel_pdb(TextInput input, Model model) -> IMP::atom::Hierarchies
14049 return _IMP_atom.read_multimodel_pdb(*args)
14053 write_pdb(Selection mhd, TextOutput out, unsigned int model=1)
14054 write_pdb(Selection mhd, TextOutput out)
14056 return _IMP_atom.write_pdb(mhd, out, model)
14060 write_pdb_of_c_alphas(Selection mhd, TextOutput out, unsigned int model=1)
14061 write_pdb_of_c_alphas(Selection mhd, TextOutput out)
14063 return _IMP_atom.write_pdb_of_c_alphas(mhd, out, model)
14066 """write_multimodel_pdb(IMP::atom::Hierarchies const & mhd, TextOutput out)"""
14067 return _IMP_atom.write_multimodel_pdb(mhd, out)
14069 def get_pdb_string(*args):
14071 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1, char res_icode, double occupancy=1.00, double tempFactor=0.00, IMP::atom::Element e) -> std::string
14072 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1, char res_icode, double occupancy=1.00, double tempFactor=0.00) -> std::string
14073 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1, char res_icode, double occupancy=1.00) -> std::string
14074 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1, char res_icode) -> std::string
14075 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1) -> std::string
14076 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain) -> std::string
14077 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt) -> std::string
14078 get_pdb_string(Vector3D v, int index=-1, AtomType at) -> std::string
14079 get_pdb_string(Vector3D v, int index=-1) -> std::string
14080 get_pdb_string(Vector3D v) -> std::string
14082 return _IMP_atom.get_pdb_string(*args)
14084 def get_pdb_conect_record_string(arg1, arg2):
14085 """get_pdb_conect_record_string(int arg1, int arg2) -> std::string"""
14086 return _IMP_atom.get_pdb_conect_record_string(arg1, arg2)
14088 """Proxy of C++ IMP::atom::WritePDBOptimizerState class"""
14089 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14091 def __init__(self, *args):
14093 __init__(IMP::atom::WritePDBOptimizerState self, Model m, _ParticleIndexesAdaptor pis, std::string filename) -> WritePDBOptimizerState
14094 __init__(IMP::atom::WritePDBOptimizerState self, IMP::atom::Hierarchies const mh, std::string filename) -> WritePDBOptimizerState
14096 this = _IMP_atom.new_WritePDBOptimizerState(*args)
14098 self.this.append(this)
14102 def get_version_info(self):
14103 """get_version_info(WritePDBOptimizerState self) -> VersionInfo"""
14104 return _IMP_atom.WritePDBOptimizerState_get_version_info(self)
14108 """__str__(WritePDBOptimizerState self) -> std::string"""
14109 return _IMP_atom.WritePDBOptimizerState___str__(self)
14112 def __repr__(self):
14113 """__repr__(WritePDBOptimizerState self) -> std::string"""
14114 return _IMP_atom.WritePDBOptimizerState___repr__(self)
14119 return _object_cast_to_WritePDBOptimizerState(o)
14121 WritePDBOptimizerState_swigregister = _IMP_atom.WritePDBOptimizerState_swigregister
14122 WritePDBOptimizerState_swigregister(WritePDBOptimizerState)
14127 read_multimodel_mmcif(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> IMP::atom::Hierarchies
14128 read_multimodel_mmcif(TextInput input, Model model, PDBSelector selector) -> IMP::atom::Hierarchies
14129 read_multimodel_mmcif(TextInput input, Model model) -> IMP::atom::Hierarchies
14131 return _IMP_atom.read_multimodel_mmcif(*args)
14135 read_mmcif(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> Hierarchy
14136 read_mmcif(TextInput input, Model model, PDBSelector selector) -> Hierarchy
14137 read_mmcif(TextInput input, Model model) -> Hierarchy
14139 return _IMP_atom.read_mmcif(*args)
14142 """get_kt(double T) -> double"""
14143 return _IMP_atom.get_kt(T)
14145 """Proxy of C++ IMP::atom::CAAngleRestraint class"""
14146 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14148 def __init__(self, m, p1, p2, p3, phi0, score):
14149 """__init__(IMP::atom::CAAngleRestraint self, Model m, _ParticleIndexAdaptor p1, _ParticleIndexAdaptor p2, _ParticleIndexAdaptor p3, IMP::Floats phi0, IMP::Floats score) -> CAAngleRestraint"""
14150 this = _IMP_atom.new_CAAngleRestraint(m, p1, p2, p3, phi0, score)
14152 self.this.append(this)
14156 def do_get_inputs(self):
14157 """do_get_inputs(CAAngleRestraint self) -> IMP::ModelObjectsTemp"""
14158 return _IMP_atom.CAAngleRestraint_do_get_inputs(self)
14161 def get_version_info(self):
14162 """get_version_info(CAAngleRestraint self) -> VersionInfo"""
14163 return _IMP_atom.CAAngleRestraint_get_version_info(self)
14167 """__str__(CAAngleRestraint self) -> std::string"""
14168 return _IMP_atom.CAAngleRestraint___str__(self)
14171 def __repr__(self):
14172 """__repr__(CAAngleRestraint self) -> std::string"""
14173 return _IMP_atom.CAAngleRestraint___repr__(self)
14178 return _object_cast_to_CAAngleRestraint(o)
14180 CAAngleRestraint_swigregister = _IMP_atom.CAAngleRestraint_swigregister
14181 CAAngleRestraint_swigregister(CAAngleRestraint)
14184 """Proxy of C++ IMP::atom::CADihedralRestraint class"""
14185 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14187 def __init__(self, m, p1, p2, p3, p4, p5, phi0, phi1, score):
14188 """__init__(IMP::atom::CADihedralRestraint self, Model m, _ParticleIndexAdaptor p1, _ParticleIndexAdaptor p2, _ParticleIndexAdaptor p3, _ParticleIndexAdaptor p4, _ParticleIndexAdaptor p5, IMP::Floats phi0, IMP::Floats phi1, IMP::Floats score) -> CADihedralRestraint"""
14189 this = _IMP_atom.new_CADihedralRestraint(m, p1, p2, p3, p4, p5, phi0, phi1, score)
14191 self.this.append(this)
14195 def do_get_inputs(self):
14196 """do_get_inputs(CADihedralRestraint self) -> IMP::ModelObjectsTemp"""
14197 return _IMP_atom.CADihedralRestraint_do_get_inputs(self)
14200 def get_version_info(self):
14201 """get_version_info(CADihedralRestraint self) -> VersionInfo"""
14202 return _IMP_atom.CADihedralRestraint_get_version_info(self)
14206 """__str__(CADihedralRestraint self) -> std::string"""
14207 return _IMP_atom.CADihedralRestraint___str__(self)
14210 def __repr__(self):
14211 """__repr__(CADihedralRestraint self) -> std::string"""
14212 return _IMP_atom.CADihedralRestraint___repr__(self)
14217 return _object_cast_to_CADihedralRestraint(o)
14219 CADihedralRestraint_swigregister = _IMP_atom.CADihedralRestraint_swigregister
14220 CADihedralRestraint_swigregister(CADihedralRestraint)
14223 """Proxy of C++ IMP::atom::StructureSource class"""
14224 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14226 def get_source_id(self):
14227 """get_source_id(StructureSource self) -> std::string"""
14228 return _IMP_atom.StructureSource_get_source_id(self)
14231 def get_source_chain_id(self):
14232 """get_source_chain_id(StructureSource self) -> std::string"""
14233 return _IMP_atom.StructureSource_get_source_chain_id(self)
14236 def set_source_id(self, source_id):
14237 """set_source_id(StructureSource self, std::string source_id)"""
14238 return _IMP_atom.StructureSource_set_source_id(self, source_id)
14241 def set_source_chain_id(self, source_chain_id):
14242 """set_source_chain_id(StructureSource self, std::string source_chain_id)"""
14243 return _IMP_atom.StructureSource_set_source_chain_id(self, source_chain_id)
14246 def __init__(self, *args):
14248 __init__(IMP::atom::StructureSource self) -> StructureSource
14249 __init__(IMP::atom::StructureSource self, Model m, ParticleIndex id) -> StructureSource
14250 __init__(IMP::atom::StructureSource self, _ParticleAdaptor d) -> StructureSource
14252 this = _IMP_atom.new_StructureSource(*args)
14254 self.this.append(this)
14258 def get_is_setup(*args):
14260 get_is_setup(Model m, ParticleIndex pi) -> bool
14261 get_is_setup(_ParticleAdaptor p) -> bool
14263 return _IMP_atom.StructureSource_get_is_setup(*args)
14265 get_is_setup = staticmethod(get_is_setup)
14267 def show(self, *args):
14269 show(StructureSource self, _ostream out)
14270 show(StructureSource self)
14272 return _IMP_atom.StructureSource_show(self, *args)
14275 def setup_particle(*args):
14277 setup_particle(Model m, ParticleIndex pi, std::string source_id, std::string source_chain_id) -> StructureSource
14278 setup_particle(_ParticleAdaptor decorator, std::string source_id, std::string source_chain_id) -> StructureSource
14280 return _IMP_atom.StructureSource_setup_particle(*args)
14282 setup_particle = staticmethod(setup_particle)
14284 def add_attribute(self, *args):
14286 add_attribute(StructureSource self, FloatKey k, IMP::Float v, bool opt)
14287 add_attribute(StructureSource self, FloatKey a0, IMP::Float a1)
14288 add_attribute(StructureSource self, IntKey a0, IMP::Int a1)
14289 add_attribute(StructureSource self, FloatsKey a0, IMP::Floats a1)
14290 add_attribute(StructureSource self, IntsKey a0, IMP::Ints a1)
14291 add_attribute(StructureSource self, StringKey a0, IMP::String a1)
14292 add_attribute(StructureSource self, ParticleIndexKey a0, Particle a1)
14293 add_attribute(StructureSource self, ObjectKey a0, Object a1)
14295 return _IMP_atom.StructureSource_add_attribute(self, *args)
14298 def get_value(self, *args):
14300 get_value(StructureSource self, FloatKey a0) -> IMP::Float
14301 get_value(StructureSource self, IntKey a0) -> IMP::Int
14302 get_value(StructureSource self, FloatsKey a0) -> IMP::Floats
14303 get_value(StructureSource self, IntsKey a0) -> IMP::Ints
14304 get_value(StructureSource self, StringKey a0) -> IMP::String
14305 get_value(StructureSource self, ParticleIndexKey a0) -> Particle
14306 get_value(StructureSource self, ObjectKey a0) -> Object
14308 return _IMP_atom.StructureSource_get_value(self, *args)
14311 def set_value(self, *args):
14313 set_value(StructureSource self, FloatKey a0, IMP::Float a1)
14314 set_value(StructureSource self, IntKey a0, IMP::Int a1)
14315 set_value(StructureSource self, FloatsKey a0, IMP::Floats a1)
14316 set_value(StructureSource self, IntsKey a0, IMP::Ints a1)
14317 set_value(StructureSource self, StringKey a0, IMP::String a1)
14318 set_value(StructureSource self, ParticleIndexKey a0, Particle a1)
14319 set_value(StructureSource self, ObjectKey a0, Object a1)
14321 return _IMP_atom.StructureSource_set_value(self, *args)
14324 def remove_attribute(self, *args):
14326 remove_attribute(StructureSource self, FloatKey a0)
14327 remove_attribute(StructureSource self, IntKey a0)
14328 remove_attribute(StructureSource self, FloatsKey a0)
14329 remove_attribute(StructureSource self, IntsKey a0)
14330 remove_attribute(StructureSource self, StringKey a0)
14331 remove_attribute(StructureSource self, ParticleIndexKey a0)
14332 remove_attribute(StructureSource self, ObjectKey a0)
14334 return _IMP_atom.StructureSource_remove_attribute(self, *args)
14337 def has_attribute(self, *args):
14339 has_attribute(StructureSource self, FloatKey a0) -> bool
14340 has_attribute(StructureSource self, IntKey a0) -> bool
14341 has_attribute(StructureSource self, FloatsKey a0) -> bool
14342 has_attribute(StructureSource self, IntsKey a0) -> bool
14343 has_attribute(StructureSource self, StringKey a0) -> bool
14344 has_attribute(StructureSource self, ParticleIndexKey a0) -> bool
14345 has_attribute(StructureSource self, ObjectKey a0) -> bool
14347 return _IMP_atom.StructureSource_has_attribute(self, *args)
14350 def get_derivative(self, a0):
14351 """get_derivative(StructureSource self, FloatKey a0) -> double"""
14352 return _IMP_atom.StructureSource_get_derivative(self, a0)
14355 def get_name(self):
14356 """get_name(StructureSource self) -> std::string"""
14357 return _IMP_atom.StructureSource_get_name(self)
14360 def clear_caches(self):
14361 """clear_caches(StructureSource self)"""
14362 return _IMP_atom.StructureSource_clear_caches(self)
14365 def set_name(self, a0):
14366 """set_name(StructureSource self, std::string a0)"""
14367 return _IMP_atom.StructureSource_set_name(self, a0)
14371 """set_check_level(StructureSource self, IMP::CheckLevel a0)"""
14372 return _IMP_atom.StructureSource_set_check_level(self, a0)
14375 def add_to_derivative(self, a0, a1, a2):
14376 """add_to_derivative(StructureSource self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
14377 return _IMP_atom.StructureSource_add_to_derivative(self, a0, a1, a2)
14380 def set_is_optimized(self, a0, a1):
14381 """set_is_optimized(StructureSource self, FloatKey a0, bool a1)"""
14382 return _IMP_atom.StructureSource_set_is_optimized(self, a0, a1)
14385 def get_is_optimized(self, a0):
14386 """get_is_optimized(StructureSource self, FloatKey a0) -> bool"""
14387 return _IMP_atom.StructureSource_get_is_optimized(self, a0)
14391 """get_check_level(StructureSource self) -> IMP::CheckLevel"""
14392 return _IMP_atom.StructureSource_get_check_level(self)
14395 def __eq__(self, *args):
14397 __eq__(StructureSource self, StructureSource o) -> bool
14398 __eq__(StructureSource self, Particle d) -> bool
14400 return _IMP_atom.StructureSource___eq__(self, *args)
14403 def __ne__(self, *args):
14405 __ne__(StructureSource self, StructureSource o) -> bool
14406 __ne__(StructureSource self, Particle d) -> bool
14408 return _IMP_atom.StructureSource___ne__(self, *args)
14411 def __le__(self, *args):
14413 __le__(StructureSource self, StructureSource o) -> bool
14414 __le__(StructureSource self, Particle d) -> bool
14416 return _IMP_atom.StructureSource___le__(self, *args)
14419 def __lt__(self, *args):
14421 __lt__(StructureSource self, StructureSource o) -> bool
14422 __lt__(StructureSource self, Particle d) -> bool
14424 return _IMP_atom.StructureSource___lt__(self, *args)
14427 def __ge__(self, *args):
14429 __ge__(StructureSource self, StructureSource o) -> bool
14430 __ge__(StructureSource self, Particle d) -> bool
14432 return _IMP_atom.StructureSource___ge__(self, *args)
14435 def __gt__(self, *args):
14437 __gt__(StructureSource self, StructureSource o) -> bool
14438 __gt__(StructureSource self, Particle d) -> bool
14440 return _IMP_atom.StructureSource___gt__(self, *args)
14443 def __hash__(self):
14444 """__hash__(StructureSource self) -> std::size_t"""
14445 return _IMP_atom.StructureSource___hash__(self)
14449 """__str__(StructureSource self) -> std::string"""
14450 return _IMP_atom.StructureSource___str__(self)
14453 def __repr__(self):
14454 """__repr__(StructureSource self) -> std::string"""
14455 return _IMP_atom.StructureSource___repr__(self)
14457 __swig_destroy__ = _IMP_atom.delete_StructureSource
14458 __del__ =
lambda self:
None
14459 StructureSource_swigregister = _IMP_atom.StructureSource_swigregister
14460 StructureSource_swigregister(StructureSource)
14462 def StructureSource_get_is_setup(*args):
14464 get_is_setup(Model m, ParticleIndex pi) -> bool
14465 StructureSource_get_is_setup(_ParticleAdaptor p) -> bool
14467 return _IMP_atom.StructureSource_get_is_setup(*args)
14469 def StructureSource_setup_particle(*args):
14471 setup_particle(Model m, ParticleIndex pi, std::string source_id, std::string source_chain_id) -> StructureSource
14472 StructureSource_setup_particle(_ParticleAdaptor decorator, std::string source_id, std::string source_chain_id) -> StructureSource
14474 return _IMP_atom.StructureSource_setup_particle(*args)
14477 def __lshift__(*args):
14479 __lshift__(_ostream out, Bonded n) -> _ostream
14480 __lshift__(_ostream out, Bond n) -> _ostream
14481 __lshift__(_ostream out, Hierarchy n) -> _ostream
14482 __lshift__(_ostream out, Angle n) -> _ostream
14483 __lshift__(_ostream out, Dihedral n) -> _ostream
14484 __lshift__(_ostream out, CenterOfMass n) -> _ostream
14485 __lshift__(_ostream out, Diffusion n) -> _ostream
14486 __lshift__(_ostream out, RigidBodyDiffusion n) -> _ostream
14487 __lshift__(_ostream out, TAMDParticle n) -> _ostream
14488 __lshift__(_ostream out, Chain n) -> _ostream
14489 __lshift__(_ostream out, Charged n) -> _ostream
14490 __lshift__(_ostream out, Domain n) -> _ostream
14491 __lshift__(_ostream out, LennardJones n) -> _ostream
14492 __lshift__(_ostream out, Fragment n) -> _ostream
14493 __lshift__(_ostream out, SecondaryStructureResidue n) -> _ostream
14494 __lshift__(_ostream out, Atom n) -> _ostream
14495 __lshift__(_ostream out, Residue n) -> _ostream
14496 __lshift__(_ostream out, Representation n) -> _ostream
14497 __lshift__(_ostream out, State n) -> _ostream
14498 __lshift__(_ostream out, Molecule n) -> _ostream
14499 __lshift__(_ostream out, Copy n) -> _ostream
14500 __lshift__(_ostream out, StructureSource n) -> _ostream
14502 return _IMP_atom.__lshift__(*args)
14504 """Proxy of C++ IMP::atom::HelixRestraint class"""
14505 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14507 def __init__(self, rs, ideal=True):
14509 __init__(IMP::atom::HelixRestraint self, IMP::atom::Residues rs, bool ideal=True) -> HelixRestraint
14510 __init__(IMP::atom::HelixRestraint self, IMP::atom::Residues rs) -> HelixRestraint
14512 this = _IMP_atom.new_HelixRestraint(rs, ideal)
14514 self.this.append(this)
14518 def get_number_of_bonds(self):
14519 """get_number_of_bonds(HelixRestraint self) -> int"""
14520 return _IMP_atom.HelixRestraint_get_number_of_bonds(self)
14523 def get_number_of_dihedrals(self):
14524 """get_number_of_dihedrals(HelixRestraint self) -> int"""
14525 return _IMP_atom.HelixRestraint_get_number_of_dihedrals(self)
14528 def do_get_inputs(self):
14529 """do_get_inputs(HelixRestraint self) -> IMP::ModelObjectsTemp"""
14530 return _IMP_atom.HelixRestraint_do_get_inputs(self)
14533 def get_version_info(self):
14534 """get_version_info(HelixRestraint self) -> VersionInfo"""
14535 return _IMP_atom.HelixRestraint_get_version_info(self)
14539 """__str__(HelixRestraint self) -> std::string"""
14540 return _IMP_atom.HelixRestraint___str__(self)
14543 def __repr__(self):
14544 """__repr__(HelixRestraint self) -> std::string"""
14545 return _IMP_atom.HelixRestraint___repr__(self)
14550 return _object_cast_to_HelixRestraint(o)
14552 HelixRestraint_swigregister = _IMP_atom.HelixRestraint_swigregister
14553 HelixRestraint_swigregister(HelixRestraint)
14557 """get_transformation_aligning_first_to_second(Selection s1, Selection s2) -> Transformation3D"""
14558 return _IMP_atom.get_transformation_aligning_first_to_second(s1, s2)
14562 show_molecular_hierarchy(Hierarchy h, _ostream out) -> _ostream
14563 show_molecular_hierarchy(Hierarchy h) -> _ostream
14565 return _IMP_atom.show_molecular_hierarchy(*args)
14566 class CHARMMBond(object):
14567 """Proxy of C++ IMP::atom::CHARMMConnection<(2)> class"""
14568 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14569 __repr__ = _swig_repr
14571 def __init__(self, atoms):
14572 """__init__(IMP::atom::CHARMMConnection<(2)> self, IMP::Strings const & atoms) -> CHARMMBond"""
14573 this = _IMP_atom.new_CHARMMBond(atoms)
14575 self.this.append(this)
14579 def get_endpoint(self, i):
14580 """get_endpoint(CHARMMBond self, unsigned int i) -> CHARMMBondEndpoint"""
14581 return _IMP_atom.CHARMMBond_get_endpoint(self, i)
14584 def get_contains_atom(self, name):
14585 """get_contains_atom(CHARMMBond self, std::string name) -> bool"""
14586 return _IMP_atom.CHARMMBond_get_contains_atom(self, name)
14589 def show(self, *args):
14591 show(CHARMMBond self, _ostream out)
14592 show(CHARMMBond self)
14594 return _IMP_atom.CHARMMBond_show(self, *args)
14596 __swig_destroy__ = _IMP_atom.delete_CHARMMBond
14597 __del__ =
lambda self:
None
14598 CHARMMBond_swigregister = _IMP_atom.CHARMMBond_swigregister
14599 CHARMMBond_swigregister(CHARMMBond)
14601 class CHARMMAngle(object):
14602 """Proxy of C++ IMP::atom::CHARMMConnection<(3)> class"""
14603 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14604 __repr__ = _swig_repr
14606 def __init__(self, atoms):
14607 """__init__(IMP::atom::CHARMMConnection<(3)> self, IMP::Strings const & atoms) -> CHARMMAngle"""
14608 this = _IMP_atom.new_CHARMMAngle(atoms)
14610 self.this.append(this)
14614 def get_endpoint(self, i):
14615 """get_endpoint(CHARMMAngle self, unsigned int i) -> CHARMMBondEndpoint"""
14616 return _IMP_atom.CHARMMAngle_get_endpoint(self, i)
14619 def get_contains_atom(self, name):
14620 """get_contains_atom(CHARMMAngle self, std::string name) -> bool"""
14621 return _IMP_atom.CHARMMAngle_get_contains_atom(self, name)
14624 def show(self, *args):
14626 show(CHARMMAngle self, _ostream out)
14627 show(CHARMMAngle self)
14629 return _IMP_atom.CHARMMAngle_show(self, *args)
14631 __swig_destroy__ = _IMP_atom.delete_CHARMMAngle
14632 __del__ =
lambda self:
None
14633 CHARMMAngle_swigregister = _IMP_atom.CHARMMAngle_swigregister
14634 CHARMMAngle_swigregister(CHARMMAngle)
14637 def _get_native_overlap_cpp(m1, m2, threshold):
14638 """_get_native_overlap_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m2, double threshold) -> double"""
14639 return _IMP_atom._get_native_overlap_cpp(m1, m2, threshold)
14641 def _get_drmsd_cpp(m0, m1):
14642 """_get_drmsd_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m0, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1) -> double"""
14643 return _IMP_atom._get_drmsd_cpp(m0, m1)
14645 def _get_drmsd_Q_cpp(m0, m1, threshold):
14646 """_get_drmsd_Q_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m0, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, double threshold) -> double"""
14647 return _IMP_atom._get_drmsd_Q_cpp(m0, m1, threshold)
14649 def _get_drms_cpp(m1, m2):
14650 """_get_drms_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m2) -> double"""
14651 return _IMP_atom._get_drms_cpp(m1, m2)
14653 def _get_rigid_bodies_drms_cpp(m1, m2, ranges):
14654 """_get_rigid_bodies_drms_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m2, IMP::IntRanges const & ranges) -> double"""
14655 return _IMP_atom._get_rigid_bodies_drms_cpp(m1, m2, ranges)
14658 va= [IMP.algebra.get_vector(x)
for x
in a]
14659 vb= [IMP.algebra.get_vector(x)
for x
in b]
14660 return _get_native_overlap_cpp(va, vb, d)
14663 va= [IMP.algebra.get_vector(x)
for x
in a]
14664 vb= [IMP.algebra.get_vector(x)
for x
in b]
14665 return _get_drmsd_cpp(va, vb)
14668 va= [IMP.algebra.get_vector(x)
for x
in a]
14669 vb= [IMP.algebra.get_vector(x)
for x
in b]
14670 return _get_drms_cpp(va, vb)
14673 va= [IMP.algebra.get_vector(x)
for x
in a]
14674 vb= [IMP.algebra.get_vector(x)
for x
in b]
14675 return _get_drmsd_Q_cpp(va, vb, t)
14678 va= [IMP.algebra.get_vector(x)
for x
in a]
14679 vb= [IMP.algebra.get_vector(x)
for x
in b]
14681 return _get_rigid_bodies_drms_cpp(va, vb, ranges)
14686 """get_module_version() -> std::string const"""
14687 return _IMP_atom.get_module_version()
14690 """get_example_path(std::string fname) -> std::string"""
14691 return _IMP_atom.get_example_path(fname)
14694 """get_data_path(std::string fname) -> std::string"""
14695 return _IMP_atom.get_data_path(fname)
14697 from .
import _version_check
A base class for geometry contained in particles.
A base class for modifiers of ParticlesTemp.
AtomType add_atom_type(std::string name, Element e)
Create a new AtomType.
double get_kt(double T)
Return kT for a given temperature in units of [kcal/mol].
double get_volume_from_residue_type(ResidueType rt)
Return an estimate for the volume of a given residue.
Abstract class for scoring object(s) of type ParticleIndexPair.
A shared container for Pairs.
CHARMMParameters * get_heavy_atom_CHARMM_parameters()
double get_einstein_rotational_diffusion_coefficient(double r, double temp=-1)
Float get_secondary_structure_match_score(SecondaryStructureResidue ssr1, SecondaryStructureResidue ssr2)
Compares the secondary structure probabilities of two residues.
double get_rigid_bodies_drms(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2, const IMP::IntRanges &ranges)
DRMS between two sets of rigid bodies.
Chain get_chain(Hierarchy h)
Get the containing chain or Chain() if there is none.
CheckLevel get_check_level()
Get the current audit mode.
Vector< AtomTypes > get_chi_dihedral_atom_types(ResidueType rt)
Atoms get_phi_dihedral_atoms(Residue rd)
Return the atoms comprising the phi dihedral.
void show_molecular_hierarchy(Hierarchy h)
Print out the molecular hierarchy.
double get_drms(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2)
void remove_charmm_untyped_atoms(Hierarchy hierarchy)
Remove any atom from the Hierarchy that does not have a CHARMM type.
double get_protein_density_from_reference(ProteinDensityReference densityReference)
void show_with_representations(Hierarchy h, std::ostream &out=std::cout)
Traverse through the tree and show atom info, including representations.
Hierarchy create_simplified_from_volume(Hierarchy h, double resolution)
void add_particles(RMF::FileHandle fh, const ParticlesTemp &hs)
double get_spring_constant_in_femto_newtons_per_angstrom(double k_in_kcal_per_mol_per_angstrom_square)
Convert spring constant from kcal/mol/A^2 to femtonewton/A.
double get_native_overlap(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2, double threshold)
Computes the native overlap between two sets of 3D points.
Various classes to hold sets of particles.
The base class for geometry.
IMP::core::RigidBody create_compatible_rigid_body(Hierarchy h, Hierarchy reference)
Rigidify a molecule or collection of molecules.
Hierarchy create_simplified_along_backbone(Hierarchy input, int num_res, bool keep_detailed=false)
double get_drmsd(const Vector3DsOrXYZs0 &m0, const Vector3DsOrXYZs1 &m1)
Calculate distance the root mean square deviation between two sets of 3D points.
Vector< VectorD< D > > get_vertices(const BoundingBoxD< D > &bb)
Return a list of the 2^D bounding points for the bounding box.
double get_mass(ResidueType c)
Get the mass from the residue type.
void add_radii(Hierarchy d, const ForceFieldParameters *ffp=get_all_atom_CHARMM_parameters(), FloatKey radius_key=FloatKey("radius"))
A base class for geometry from a set of particles.
double get_dihedral(XYZ a, XYZ b, XYZ c, XYZ d)
Compute the dihedral angle (in radians) between the four particles.
double get_mass_from_number_of_residues(unsigned int num_aa)
Estimate the mass of a protein from the number of amino acids.
Make CGAL functionality available to IMP.
Provenance create_clone(Provenance p)
Clone provenance (including previous provenance)
Atoms get_omega_dihedral_atoms(Residue rd)
Return the atoms comprising the omega dihedral.
ParticleIndexQuads get_chi_dihedral_particle_indexes(Residue rd)
void write_pdb(const Selection &mhd, TextOutput out, unsigned int model=1)
void setup_as_approximation(Particle *h, const ParticlesTemp &other)
ParticlesTemp get_particles(Model *m, const ParticleIndexes &ps)
Get the particles from a list of indexes.
double get_mass_from_volume(double v, ProteinDensityReference ref=ALBER)
Estimate the mass of a protein from its volume.
void destroy_bond(Bond b)
Destroy the bond connecting two particles.
HierarchyTree get_hierarchy_tree(Hierarchy h)
Get a graph for the passed Hierarchy.
void add_particle(RMF::FileHandle fh, Particle *hs)
Atoms get_charmm_untyped_atoms(Hierarchy hierarchy)
Get all atoms in the Hierarchy that do not have CHARMM types.
std::string get_data_path(std::string file_name)
Return the full path to one of this module's data files.
char get_one_letter_code(ResidueType c)
Get the 1-letter amino acid code from the residue type.
Atom get_atom(Residue rd, AtomType at)
Return a particle atom from the residue.
Composable functors to implement scores via compile-time composition.
double get_angle(const Line3D &a, const Line3D &b)
Get angle in radians between two lines around their closest points.
Restraint * create_excluded_volume_restraint(const Hierarchies &hs, double resolution=-1)
Bond create_custom_bond(Bonded a, Bonded b, Float length, Float stiffness=-1)
Connect the two wrapped particles by a custom bond.
void write_pdb_of_c_alphas(const Selection &mhd, TextOutput out, unsigned int model=1)
Write a hierarchy to a PDB as C_alpha atoms.
Hierarchies read_multimodel_mmcif(TextInput input, Model *model, PDBSelector *selector=get_default_pdb_selector())
Read all models from the mmCIF file.
double get_kd(double na, double nb, double nab, double volume)
double get_diffusion_angle(double D, double dtfs)
IMP::algebra::Transformation3D get_transformation_aligning_first_to_second(const Vector3DsOrXYZs0 &source, const Vector3DsOrXYZs1 &target)
Compute the rigid transform bringing the first point set to the second.
bool get_atom_type_exists(std::string name)
Return true if that atom type already exists.
double get_volume(const BoundingBoxD< D > &bb)
See BoundingBoxD.
FloatPair get_component_placement_score(const core::XYZs &ref1, const core::XYZs &ref2, const core::XYZs &mdl1, const core::XYZs &mdl2)
Measure the difference between two placements of the same set of points.
void transform(Hierarchy h, const algebra::Transformation3D &tr)
Transform a hierarchy. This is aware of rigid bodies.
core::XYZR create_cover(const Selection &s, std::string name=std::string())
double get_volume_from_mass(double m, ProteinDensityReference ref=ALBER)
Estimate the volume of a protein from its mass.
Ints get_index(const ParticlesTemp &particles, const Subset &subset, const Subsets &excluded)
Common base class for heavy weight IMP objects.
Hierarchy create_protein(Model *m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0, double volume=-1)
Create a coarse grained molecule.
Atoms get_psi_dihedral_atoms(Residue rd)
Return the atoms comprising the psi dihedral.
Abstract class for scoring object(s) of type ParticleIndex.
ParticlesTemp get_order(const Subset &s, const SubsetFilterTables &sft)
Bond create_bond(Bonded a, Bonded b, Int t)
Connect the two wrapped particles by a bond.
double get_rotational_diffusion_coefficient(const algebra::Rotation3Ds &orientations, double dt)
Hierarchy read_mmcif(TextInput input, Model *model, PDBSelector *selector=get_default_pdb_selector())
Read all the molecules in the first model of the mmCIF file.
Base class for all optimizers.
double get_rmsd(const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2)
Hierarchy get_previous_residue(Residue rd)
Return the residue from the same chain with one lower index.
SecondaryStructureResidue setup_coarse_secondary_structure_residue(const Particles &ssr_ps, Model *mdl, bool winner_takes_all_per_res=false)
Coarsen some SecondaryStructureResidues.
double get_molarity(double n, double volume)
boost::graph HierarchyTree
A graph for representing a Hierarchy so you can view it nicely.
Hierarchy read_mol2(TextInput mol2_file, Model *model, Mol2Selector *mol2sel=nullptr)
Create a hierarchy from a Mol2 file.
Version and module information for Objects.
double get_radius_of_gyration(const Vector3Ds &ps)
Return the radius of gyration of a set of points.
A decorator for a particle with x,y,z coordinates.
void add_loop_statistical_score_data(atom::Hierarchy h)
Restraint * create_internal_connectivity_restraint(const Selection &s, double k, std::string name="Connectivity%1%")
Create a restraint connecting the selection.
void write_mol2(Hierarchy rhd, TextOutput file_name)
Write a ligand hierarchy as a mol2 file.
Hierarchy read_pdb(TextInput input, Model *model, PDBSelector *selector=get_default_pdb_selector(), bool select_first_model=true)
Read all the molecules in the first model of the PDB file.
int get_state_index(Hierarchy h)
Walk up the hierarchy to find the current state.
SecondaryStructureResidues setup_coarse_secondary_structure_residues(const Particles &ssr_ps, Model *mdl, int coarse_factor, int start_res_num, bool winner_takes_all_per_res=false)
void add_protein_ligand_score_data(Hierarchy h)
Interface to specialized Particle types (e.g. atoms)
std::string get_molecule_name(Hierarchy h)
std::ostream & show(Hierarchy h, std::ostream &out=std::cout)
Print the hierarchy using a given decorator to display each node.
Vector< Atoms > get_chi_dihedral_atoms(Residue rd)
double get_pairwise_rmsd_score(const core::XYZs &ref1, const core::XYZs &ref2, const core::XYZs &mdl1, const core::XYZs &mdl2)
Measure the RMSD between two placements of the same set of points.
double get_force_in_femto_newtons(double force_in_kcal_per_mol_per_angstrom)
Convert force from kcal/mol/A to femtonewtons.
Basic functionality that is expected to be used by a wide variety of IMP users.
Abstract predicate function.
General purpose algebraic and geometric methods that are expected to be used by a wide variety of IMP...
Hierarchies read_multimodel_pdb(TextInput input, Model *model, PDBSelector *selector=get_default_pdb_selector())
std::string get_example_path(std::string file_name)
Return the full path to one of this module's example files.
Residue get_residue(Atom d, bool nothrow=false)
Return the Residue containing this atom.
Shared optimizer state that is invoked upon commitment of new coordinates.
Hierarchy get_root(Hierarchy h)
Return the root of the hierarchy.
Abstract class to implement hierarchical methods.
void add_dope_score_data(atom::Hierarchy h)
Bond get_bond(Bonded a, Bonded b)
Get the bond between two particles.
std::string show_graphviz(Graph g)
Restraint * create_distance_restraint(const Selection &n0, const Selection &n1, double x0, double k, std::string name="Distance%1%")
Representation get_representation(Hierarchy h, bool nothrow=false)
Return the Representation object containing this hierarchy.
FloatPair get_placement_score(const core::XYZs &source, const core::XYZs &target)
Measure the difference between two placements of the same set of points.
void write_multimodel_pdb(const Hierarchies &mhd, TextOutput out)
int get_copy_index(Hierarchy h)
Walk up the hierarchy to find the current copy index.
A decorator for helping deal with a generalized hierarchy.
double get_maximum_time_step_estimate(BrownianDynamics *bd)
double get_diffusion_coefficient(const algebra::Vector3Ds &displacements, double dt)
double get_surface_area(const Geometry &)
Compute the surface area of any volumetric object.
double get_resolution(Model *m, ParticleIndex pi)
Estimate the resolution of the hierarchy as used by Representation.
double get_rmsd_transforming_first(const Transformation3D &tr, const Vector3DsOrXYZs0 &m1, const Vector3DsOrXYZs1 &m2)
Calculate the root mean square deviation between two sets of 3D points.
Hierarchy create_simplified_assembly_from_volume(Hierarchy h, double resolution)
Output IMP model data in various file formats.
std::string get_chain_id(Hierarchy h)
Walk up the hierarchy to determine the chain id.
IMP::core::RigidBody create_rigid_body(const Hierarchies &h, std::string name=std::string("created rigid body"))
Rigidify a molecule or collection of molecules.
CHARMMParameters * get_all_atom_CHARMM_parameters()
Hierarchies get_leaves(const Selection &h)
double get_einstein_diffusion_coefficient(double r, double temp=-1)
double get_drmsd_Q(const Vector3DsOrXYZs0 &m0, const Vector3DsOrXYZs1 &m1, double threshold)
DensityMap * get_segment(DensityMap *map_to_segment, int nx_start, int nx_end, int ny_start, int ny_end, int nz_start, int nz_end)
Get a segment of the map according to xyz indexes.
Applies a PairScore to each Pair in a list.
Hierarchy get_next_residue(Residue rd)
Return the residue from the same chain with one higher index.
Restraint * create_connectivity_restraint(const Selections &s, double k, std::string name="Connectivity%1%")
Create a restraint connecting the selections.
void add_bonds(Hierarchy d, const ForceFieldParameters *ffp=get_all_atom_CHARMM_parameters())
void set_check_level(CheckLevel tf)
Control runtime checks in the code.
double get_diffusion_length(double D, double t)
std::string get_module_version()
Return the version of this module, as a string.
A restraint is a term in an IMP ScoringFunction.
A decorator for a particle with x,y,z coordinates and a radius.