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 do_apply_moved(self, sm, moved_pis, reset_pis):
3196 """do_apply_moved(BondPairContainer self, PairModifier sm, IMP::ParticleIndexes const & moved_pis, IMP::ParticleIndexes const & reset_pis)"""
3197 return _IMP_atom.BondPairContainer_do_apply_moved(self, sm, moved_pis, reset_pis)
3200 def get_version_info(self):
3201 """get_version_info(BondPairContainer self) -> VersionInfo"""
3202 return _IMP_atom.BondPairContainer_get_version_info(self)
3206 """__str__(BondPairContainer self) -> std::string"""
3207 return _IMP_atom.BondPairContainer___str__(self)
3211 """__repr__(BondPairContainer self) -> std::string"""
3212 return _IMP_atom.BondPairContainer___repr__(self)
3217 return _object_cast_to_BondPairContainer(o)
3219 BondPairContainer_swigregister = _IMP_atom.BondPairContainer_swigregister
3220 BondPairContainer_swigregister(BondPairContainer)
3223 """Proxy of C++ IMP::atom::BondSingletonScore class"""
3224 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3226 def __init__(self, f):
3227 """__init__(IMP::atom::BondSingletonScore self, UnaryFunction f) -> BondSingletonScore"""
3228 this = _IMP_atom.new_BondSingletonScore(f)
3230 self.this.append(this)
3234 def get_unary_function(self):
3235 """get_unary_function(BondSingletonScore self) -> UnaryFunction"""
3236 return _IMP_atom.BondSingletonScore_get_unary_function(self)
3239 def do_get_inputs(self, m, pis):
3240 """do_get_inputs(BondSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3241 return _IMP_atom.BondSingletonScore_do_get_inputs(self, m, pis)
3244 def get_version_info(self):
3245 """get_version_info(BondSingletonScore self) -> VersionInfo"""
3246 return _IMP_atom.BondSingletonScore_get_version_info(self)
3250 """__str__(BondSingletonScore self) -> std::string"""
3251 return _IMP_atom.BondSingletonScore___str__(self)
3255 """__repr__(BondSingletonScore self) -> std::string"""
3256 return _IMP_atom.BondSingletonScore___repr__(self)
3261 return _object_cast_to_BondSingletonScore(o)
3263 BondSingletonScore_swigregister = _IMP_atom.BondSingletonScore_swigregister
3264 BondSingletonScore_swigregister(BondSingletonScore)
3267 """Proxy of C++ IMP::atom::DihedralSingletonScore class"""
3268 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3271 """__init__(IMP::atom::DihedralSingletonScore self) -> DihedralSingletonScore"""
3272 this = _IMP_atom.new_DihedralSingletonScore()
3274 self.this.append(this)
3278 def do_get_inputs(self, m, pis):
3279 """do_get_inputs(DihedralSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3280 return _IMP_atom.DihedralSingletonScore_do_get_inputs(self, m, pis)
3283 def get_version_info(self):
3284 """get_version_info(DihedralSingletonScore self) -> VersionInfo"""
3285 return _IMP_atom.DihedralSingletonScore_get_version_info(self)
3289 """__str__(DihedralSingletonScore self) -> std::string"""
3290 return _IMP_atom.DihedralSingletonScore___str__(self)
3294 """__repr__(DihedralSingletonScore self) -> std::string"""
3295 return _IMP_atom.DihedralSingletonScore___repr__(self)
3300 return _object_cast_to_DihedralSingletonScore(o)
3302 DihedralSingletonScore_swigregister = _IMP_atom.DihedralSingletonScore_swigregister
3303 DihedralSingletonScore_swigregister(DihedralSingletonScore)
3306 """Proxy of C++ IMP::atom::ImproperSingletonScore class"""
3307 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3309 def __init__(self, f):
3310 """__init__(IMP::atom::ImproperSingletonScore self, UnaryFunction f) -> ImproperSingletonScore"""
3311 this = _IMP_atom.new_ImproperSingletonScore(f)
3313 self.this.append(this)
3317 def do_get_inputs(self, m, pis):
3318 """do_get_inputs(ImproperSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3319 return _IMP_atom.ImproperSingletonScore_do_get_inputs(self, m, pis)
3322 def get_version_info(self):
3323 """get_version_info(ImproperSingletonScore self) -> VersionInfo"""
3324 return _IMP_atom.ImproperSingletonScore_get_version_info(self)
3328 """__str__(ImproperSingletonScore self) -> std::string"""
3329 return _IMP_atom.ImproperSingletonScore___str__(self)
3333 """__repr__(ImproperSingletonScore self) -> std::string"""
3334 return _IMP_atom.ImproperSingletonScore___repr__(self)
3339 return _object_cast_to_ImproperSingletonScore(o)
3341 ImproperSingletonScore_swigregister = _IMP_atom.ImproperSingletonScore_swigregister
3342 ImproperSingletonScore_swigregister(ImproperSingletonScore)
3345 """Proxy of C++ IMP::atom::CenterOfMass class"""
3346 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3348 def get_constraint(self):
3349 """get_constraint(CenterOfMass self) -> Constraint"""
3350 return _IMP_atom.CenterOfMass_get_constraint(self)
3354 """get_mass(CenterOfMass self) -> IMP::Float"""
3355 return _IMP_atom.CenterOfMass_get_mass(self)
3358 def get_coordinate(self, i):
3359 """get_coordinate(CenterOfMass self, int i) -> IMP::Float"""
3360 return _IMP_atom.CenterOfMass_get_coordinate(self, i)
3363 def get_coordinates(self):
3364 """get_coordinates(CenterOfMass self) -> Vector3D"""
3365 return _IMP_atom.CenterOfMass_get_coordinates(self)
3368 def __init__(self, *args):
3370 __init__(IMP::atom::CenterOfMass self) -> CenterOfMass
3371 __init__(IMP::atom::CenterOfMass self, Model m, ParticleIndex id) -> CenterOfMass
3372 __init__(IMP::atom::CenterOfMass self, _ParticleAdaptor d) -> CenterOfMass
3374 this = _IMP_atom.new_CenterOfMass(*args)
3376 self.this.append(this)
3380 def show(self, *args):
3382 show(CenterOfMass self, _ostream out)
3383 show(CenterOfMass self)
3385 return _IMP_atom.CenterOfMass_show(self, *args)
3388 def setup_particle(*args):
3390 setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor members) -> CenterOfMass
3391 setup_particle(_ParticleAdaptor decorator, _ParticleIndexesAdaptor members) -> CenterOfMass
3392 setup_particle(Model m, ParticleIndex pi, Refiner refiner) -> CenterOfMass
3393 setup_particle(_ParticleAdaptor decorator, Refiner refiner) -> CenterOfMass
3395 return _IMP_atom.CenterOfMass_setup_particle(*args)
3397 setup_particle = staticmethod(setup_particle)
3399 def teardown_particle(com):
3400 """teardown_particle(CenterOfMass com)"""
3401 return _IMP_atom.CenterOfMass_teardown_particle(com)
3403 teardown_particle = staticmethod(teardown_particle)
3405 def get_is_setup(*args):
3407 get_is_setup(_ParticleAdaptor p) -> bool
3408 get_is_setup(Model m, ParticleIndex pi) -> bool
3410 return _IMP_atom.CenterOfMass_get_is_setup(*args)
3412 get_is_setup = staticmethod(get_is_setup)
3414 def add_attribute(self, *args):
3416 add_attribute(CenterOfMass self, FloatKey k, IMP::Float v, bool opt)
3417 add_attribute(CenterOfMass self, FloatKey a0, IMP::Float a1)
3418 add_attribute(CenterOfMass self, IntKey a0, IMP::Int a1)
3419 add_attribute(CenterOfMass self, FloatsKey a0, IMP::Floats a1)
3420 add_attribute(CenterOfMass self, IntsKey a0, IMP::Ints a1)
3421 add_attribute(CenterOfMass self, StringKey a0, IMP::String a1)
3422 add_attribute(CenterOfMass self, ParticleIndexKey a0, Particle a1)
3423 add_attribute(CenterOfMass self, ObjectKey a0, Object a1)
3425 return _IMP_atom.CenterOfMass_add_attribute(self, *args)
3428 def get_value(self, *args):
3430 get_value(CenterOfMass self, FloatKey a0) -> IMP::Float
3431 get_value(CenterOfMass self, IntKey a0) -> IMP::Int
3432 get_value(CenterOfMass self, FloatsKey a0) -> IMP::Floats
3433 get_value(CenterOfMass self, IntsKey a0) -> IMP::Ints
3434 get_value(CenterOfMass self, StringKey a0) -> IMP::String
3435 get_value(CenterOfMass self, ParticleIndexKey a0) -> Particle
3436 get_value(CenterOfMass self, ObjectKey a0) -> Object
3438 return _IMP_atom.CenterOfMass_get_value(self, *args)
3441 def set_value(self, *args):
3443 set_value(CenterOfMass self, FloatKey a0, IMP::Float a1)
3444 set_value(CenterOfMass self, IntKey a0, IMP::Int a1)
3445 set_value(CenterOfMass self, FloatsKey a0, IMP::Floats a1)
3446 set_value(CenterOfMass self, IntsKey a0, IMP::Ints a1)
3447 set_value(CenterOfMass self, StringKey a0, IMP::String a1)
3448 set_value(CenterOfMass self, ParticleIndexKey a0, Particle a1)
3449 set_value(CenterOfMass self, ObjectKey a0, Object a1)
3451 return _IMP_atom.CenterOfMass_set_value(self, *args)
3454 def remove_attribute(self, *args):
3456 remove_attribute(CenterOfMass self, FloatKey a0)
3457 remove_attribute(CenterOfMass self, IntKey a0)
3458 remove_attribute(CenterOfMass self, FloatsKey a0)
3459 remove_attribute(CenterOfMass self, IntsKey a0)
3460 remove_attribute(CenterOfMass self, StringKey a0)
3461 remove_attribute(CenterOfMass self, ParticleIndexKey a0)
3462 remove_attribute(CenterOfMass self, ObjectKey a0)
3464 return _IMP_atom.CenterOfMass_remove_attribute(self, *args)
3467 def has_attribute(self, *args):
3469 has_attribute(CenterOfMass self, FloatKey a0) -> bool
3470 has_attribute(CenterOfMass self, IntKey a0) -> bool
3471 has_attribute(CenterOfMass self, FloatsKey a0) -> bool
3472 has_attribute(CenterOfMass self, IntsKey a0) -> bool
3473 has_attribute(CenterOfMass self, StringKey a0) -> bool
3474 has_attribute(CenterOfMass self, ParticleIndexKey a0) -> bool
3475 has_attribute(CenterOfMass self, ObjectKey a0) -> bool
3477 return _IMP_atom.CenterOfMass_has_attribute(self, *args)
3480 def get_derivative(self, a0):
3481 """get_derivative(CenterOfMass self, FloatKey a0) -> double"""
3482 return _IMP_atom.CenterOfMass_get_derivative(self, a0)
3486 """get_name(CenterOfMass self) -> std::string"""
3487 return _IMP_atom.CenterOfMass_get_name(self)
3490 def clear_caches(self):
3491 """clear_caches(CenterOfMass self)"""
3492 return _IMP_atom.CenterOfMass_clear_caches(self)
3495 def set_name(self, a0):
3496 """set_name(CenterOfMass self, std::string a0)"""
3497 return _IMP_atom.CenterOfMass_set_name(self, a0)
3501 """set_check_level(CenterOfMass self, IMP::CheckLevel a0)"""
3502 return _IMP_atom.CenterOfMass_set_check_level(self, a0)
3505 def add_to_derivative(self, a0, a1, a2):
3506 """add_to_derivative(CenterOfMass self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3507 return _IMP_atom.CenterOfMass_add_to_derivative(self, a0, a1, a2)
3510 def set_is_optimized(self, a0, a1):
3511 """set_is_optimized(CenterOfMass self, FloatKey a0, bool a1)"""
3512 return _IMP_atom.CenterOfMass_set_is_optimized(self, a0, a1)
3515 def get_is_optimized(self, a0):
3516 """get_is_optimized(CenterOfMass self, FloatKey a0) -> bool"""
3517 return _IMP_atom.CenterOfMass_get_is_optimized(self, a0)
3521 """get_check_level(CenterOfMass self) -> IMP::CheckLevel"""
3522 return _IMP_atom.CenterOfMass_get_check_level(self)
3525 def __eq__(self, *args):
3527 __eq__(CenterOfMass self, CenterOfMass o) -> bool
3528 __eq__(CenterOfMass self, Particle d) -> bool
3530 return _IMP_atom.CenterOfMass___eq__(self, *args)
3533 def __ne__(self, *args):
3535 __ne__(CenterOfMass self, CenterOfMass o) -> bool
3536 __ne__(CenterOfMass self, Particle d) -> bool
3538 return _IMP_atom.CenterOfMass___ne__(self, *args)
3541 def __le__(self, *args):
3543 __le__(CenterOfMass self, CenterOfMass o) -> bool
3544 __le__(CenterOfMass self, Particle d) -> bool
3546 return _IMP_atom.CenterOfMass___le__(self, *args)
3549 def __lt__(self, *args):
3551 __lt__(CenterOfMass self, CenterOfMass o) -> bool
3552 __lt__(CenterOfMass self, Particle d) -> bool
3554 return _IMP_atom.CenterOfMass___lt__(self, *args)
3557 def __ge__(self, *args):
3559 __ge__(CenterOfMass self, CenterOfMass o) -> bool
3560 __ge__(CenterOfMass self, Particle d) -> bool
3562 return _IMP_atom.CenterOfMass___ge__(self, *args)
3565 def __gt__(self, *args):
3567 __gt__(CenterOfMass self, CenterOfMass o) -> bool
3568 __gt__(CenterOfMass self, Particle d) -> bool
3570 return _IMP_atom.CenterOfMass___gt__(self, *args)
3574 """__hash__(CenterOfMass self) -> std::size_t"""
3575 return _IMP_atom.CenterOfMass___hash__(self)
3579 """__str__(CenterOfMass self) -> std::string"""
3580 return _IMP_atom.CenterOfMass___str__(self)
3584 """__repr__(CenterOfMass self) -> std::string"""
3585 return _IMP_atom.CenterOfMass___repr__(self)
3587 __swig_destroy__ = _IMP_atom.delete_CenterOfMass
3588 __del__ =
lambda self:
None
3589 CenterOfMass_swigregister = _IMP_atom.CenterOfMass_swigregister
3590 CenterOfMass_swigregister(CenterOfMass)
3592 def CenterOfMass_setup_particle(*args):
3594 setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor members) -> CenterOfMass
3595 setup_particle(_ParticleAdaptor decorator, _ParticleIndexesAdaptor members) -> CenterOfMass
3596 setup_particle(Model m, ParticleIndex pi, Refiner refiner) -> CenterOfMass
3597 CenterOfMass_setup_particle(_ParticleAdaptor decorator, Refiner refiner) -> CenterOfMass
3599 return _IMP_atom.CenterOfMass_setup_particle(*args)
3601 def CenterOfMass_teardown_particle(com):
3602 """CenterOfMass_teardown_particle(CenterOfMass com)"""
3603 return _IMP_atom.CenterOfMass_teardown_particle(com)
3605 def CenterOfMass_get_is_setup(*args):
3607 get_is_setup(_ParticleAdaptor p) -> bool
3608 CenterOfMass_get_is_setup(Model m, ParticleIndex pi) -> bool
3610 return _IMP_atom.CenterOfMass_get_is_setup(*args)
3613 """Proxy of C++ IMP::atom::CoverBond class"""
3614 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3617 """__init__(IMP::atom::CoverBond self) -> CoverBond"""
3618 this = _IMP_atom.new_CoverBond()
3620 self.this.append(this)
3624 def do_get_inputs(self, m, pis):
3625 """do_get_inputs(CoverBond self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3626 return _IMP_atom.CoverBond_do_get_inputs(self, m, pis)
3629 def do_get_outputs(self, m, pis):
3630 """do_get_outputs(CoverBond self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3631 return _IMP_atom.CoverBond_do_get_outputs(self, m, pis)
3634 def get_version_info(self):
3635 """get_version_info(CoverBond self) -> VersionInfo"""
3636 return _IMP_atom.CoverBond_get_version_info(self)
3640 """__str__(CoverBond self) -> std::string"""
3641 return _IMP_atom.CoverBond___str__(self)
3645 """__repr__(CoverBond self) -> std::string"""
3646 return _IMP_atom.CoverBond___repr__(self)
3651 return _object_cast_to_CoverBond(o)
3653 CoverBond_swigregister = _IMP_atom.CoverBond_swigregister
3654 CoverBond_swigregister(CoverBond)
3657 """Proxy of C++ IMP::atom::Simulator class"""
3658 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3660 def __init__(self, *args):
3662 __init__(IMP::atom::Simulator self, Model m, std::string name, double wave_factor=1.0) -> Simulator
3663 __init__(IMP::atom::Simulator self, Model m, std::string name) -> Simulator
3664 __init__(IMP::atom::Simulator self, Model m) -> Simulator
3666 if self.__class__ == Simulator:
3670 this = _IMP_atom.new_Simulator(_self, *args)
3672 self.this.append(this)
3676 if self.__class__ != Simulator:
3677 _director_objects.register(self)
3682 def simulate(self, time_in_fs):
3683 """simulate(Simulator self, double time_in_fs) -> double"""
3684 return _IMP_atom.Simulator_simulate(self, time_in_fs)
3687 def simulate_wave(self, time_in_fs, max_time_step_factor=10.0, base=1.5):
3689 simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0, double base=1.5) -> double
3690 simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0) -> double
3691 simulate_wave(Simulator self, double time_in_fs) -> double
3693 return _IMP_atom.Simulator_simulate_wave(self, time_in_fs, max_time_step_factor, base)
3696 def get_temperature(self):
3697 """get_temperature(Simulator self) -> double"""
3698 return _IMP_atom.Simulator_get_temperature(self)
3701 def set_temperature(self, d):
3702 """set_temperature(Simulator self, double d)"""
3703 return _IMP_atom.Simulator_set_temperature(self, d)
3706 def set_maximum_time_step(self, ts):
3707 """set_maximum_time_step(Simulator self, double ts)"""
3708 return _IMP_atom.Simulator_set_maximum_time_step(self, ts)
3711 def get_maximum_time_step(self):
3712 """get_maximum_time_step(Simulator self) -> double"""
3713 return _IMP_atom.Simulator_get_maximum_time_step(self)
3716 def get_last_time_step(self):
3717 """get_last_time_step(Simulator self) -> double"""
3718 return _IMP_atom.Simulator_get_last_time_step(self)
3721 def set_time_step(self, ts):
3722 """set_time_step(Simulator self, double ts)"""
3723 return _IMP_atom.Simulator_set_time_step(self, ts)
3727 """get_kt(Simulator self) -> double"""
3728 return _IMP_atom.Simulator_get_kt(self)
3731 def get_current_time(self):
3732 """get_current_time(Simulator self) -> double"""
3733 return _IMP_atom.Simulator_get_current_time(self)
3736 def set_current_time(self, ct):
3737 """set_current_time(Simulator self, double ct)"""
3738 return _IMP_atom.Simulator_set_current_time(self, ct)
3741 def get_simulation_particles(self):
3742 """get_simulation_particles(Simulator self) -> IMP::ParticlesTemp"""
3743 return _IMP_atom.Simulator_get_simulation_particles(self)
3746 def get_simulation_particle_indexes(self):
3747 """get_simulation_particle_indexes(Simulator self) -> IMP::ParticleIndexes"""
3748 return _IMP_atom.Simulator_get_simulation_particle_indexes(self)
3751 def remove_particle(self, d):
3752 """remove_particle(Simulator self, Particle d)"""
3753 return _IMP_atom.Simulator_remove_particle(self, d)
3756 def remove_particles(self, d):
3757 """remove_particles(Simulator self, IMP::Particles const & d)"""
3758 return _IMP_atom.Simulator_remove_particles(self, d)
3761 def set_particles(self, ps):
3762 """set_particles(Simulator self, IMP::Particles const & ps)"""
3763 return _IMP_atom.Simulator_set_particles(self, ps)
3766 def set_particles_order(self, objs):
3767 """set_particles_order(Simulator self, IMP::Particles const & objs)"""
3768 return _IMP_atom.Simulator_set_particles_order(self, objs)
3772 """add_particle(Simulator self, Particle obj) -> unsigned int"""
3773 return _IMP_atom.Simulator_add_particle(self, obj)
3777 """add_particles(Simulator self, IMP::Particles const & objs)"""
3778 return _IMP_atom.Simulator_add_particles(self, objs)
3781 def clear_particles(self):
3782 """clear_particles(Simulator self)"""
3783 return _IMP_atom.Simulator_clear_particles(self)
3786 def get_number_of_particles(self):
3787 """get_number_of_particles(Simulator self) -> unsigned int"""
3788 return _IMP_atom.Simulator_get_number_of_particles(self)
3791 def get_has_particles(self):
3792 """get_has_particles(Simulator self) -> bool"""
3793 return _IMP_atom.Simulator_get_has_particles(self)
3796 def get_particle(self, i):
3797 """get_particle(Simulator self, unsigned int i) -> Particle"""
3798 return _IMP_atom.Simulator_get_particle(self, i)
3802 """get_particles(Simulator self) -> IMP::Particles"""
3803 return _IMP_atom.Simulator_get_particles(self)
3806 def reserve_particles(self, sz):
3807 """reserve_particles(Simulator self, unsigned int sz)"""
3808 return _IMP_atom.Simulator_reserve_particles(self, sz)
3811 def do_optimize(self, max_steps):
3812 """do_optimize(Simulator self, unsigned int max_steps) -> IMP::Float"""
3813 return _IMP_atom.Simulator_do_optimize(self, max_steps)
3816 def setup(self, arg0):
3817 """setup(Simulator self, IMP::ParticleIndexes const & arg0)"""
3818 return _IMP_atom.Simulator_setup(self, arg0)
3821 def do_step(self, sc, dt):
3822 """do_step(Simulator self, IMP::ParticleIndexes const & sc, double dt) -> double"""
3823 return _IMP_atom.Simulator_do_step(self, sc, dt)
3826 def get_is_simulation_particle(self, p):
3827 """get_is_simulation_particle(Simulator self, ParticleIndex p) -> bool"""
3828 return _IMP_atom.Simulator_get_is_simulation_particle(self, p)
3831 def do_simulate(self, time):
3832 """do_simulate(Simulator self, double time) -> double"""
3833 return _IMP_atom.Simulator_do_simulate(self, time)
3836 def do_simulate_wave(self, time_in_fs, max_time_step_factor=10.0, base=1.5):
3838 do_simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0, double base=1.5) -> double
3839 do_simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0) -> double
3840 do_simulate_wave(Simulator self, double time_in_fs) -> double
3842 return _IMP_atom.Simulator_do_simulate_wave(self, time_in_fs, max_time_step_factor, base)
3846 """__str__(Simulator self) -> std::string"""
3847 return _IMP_atom.Simulator___str__(self)
3851 """__repr__(Simulator self) -> std::string"""
3852 return _IMP_atom.Simulator___repr__(self)
3857 return _object_cast_to_Simulator(o)
3860 def get_type_name(self):
3861 return self.__class__.__name__
3862 def do_show(self, out):
3864 def get_version_info(self):
3865 if"IMP::atom" ==
"IMP":
3866 return VersionInfo(self.__module__,
3873 return _object_cast_to_Simulator(o)
3875 __swig_destroy__ = _IMP_atom.delete_Simulator
3876 __del__ =
lambda self:
None
3877 def __disown__(self):
3879 _IMP_atom.disown_Simulator(self)
3880 return weakref_proxy(self)
3882 def do_destroy(self):
3883 """do_destroy(Simulator self)"""
3884 return _IMP_atom.Simulator_do_destroy(self)
3887 def handle_set_has_required_score_states(self, arg0):
3888 """handle_set_has_required_score_states(Simulator self, bool arg0)"""
3889 return _IMP_atom.Simulator_handle_set_has_required_score_states(self, arg0)
3892 def do_get_inputs(self):
3893 """do_get_inputs(Simulator self) -> IMP::ModelObjectsTemp"""
3894 return _IMP_atom.Simulator_do_get_inputs(self)
3897 def do_get_outputs(self):
3898 """do_get_outputs(Simulator self) -> IMP::ModelObjectsTemp"""
3899 return _IMP_atom.Simulator_do_get_outputs(self)
3902 def do_get_interactions(self):
3903 """do_get_interactions(Simulator self) -> IMP::ModelObjectsTemps"""
3904 return _IMP_atom.Simulator_do_get_interactions(self)
3906 Simulator_swigregister = _IMP_atom.Simulator_swigregister
3907 Simulator_swigregister(Simulator)
3910 _IMP_atom.IMP_ATOM_DEFAULT_BD_RANDOM_POOL_SIZE_swigconstant(_IMP_atom)
3911 IMP_ATOM_DEFAULT_BD_RANDOM_POOL_SIZE = _IMP_atom.IMP_ATOM_DEFAULT_BD_RANDOM_POOL_SIZE
3912 class BrownianDynamics(Simulator):
3913 """Proxy of C++ IMP::atom::BrownianDynamics class"""
3914 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3916 def __init__(self, *args):
3918 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name, double wave_factor=1.0, unsigned int random_pool_size=10000) -> BrownianDynamics
3919 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name, double wave_factor=1.0) -> BrownianDynamics
3920 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name) -> BrownianDynamics
3921 __init__(IMP::atom::BrownianDynamics self, Model m) -> BrownianDynamics
3923 this = _IMP_atom.new_BrownianDynamics(*args)
3925 self.this.append(this)
3929 def set_maximum_move(self, ms_in_A):
3930 """set_maximum_move(BrownianDynamics self, double ms_in_A)"""
3931 return _IMP_atom.BrownianDynamics_set_maximum_move(self, ms_in_A)
3934 def set_use_stochastic_runge_kutta(self, tf):
3935 """set_use_stochastic_runge_kutta(BrownianDynamics self, bool tf)"""
3936 return _IMP_atom.BrownianDynamics_set_use_stochastic_runge_kutta(self, tf)
3939 def get_version_info(self):
3940 """get_version_info(BrownianDynamics self) -> VersionInfo"""
3941 return _IMP_atom.BrownianDynamics_get_version_info(self)
3945 """__str__(BrownianDynamics self) -> std::string"""
3946 return _IMP_atom.BrownianDynamics___str__(self)
3950 """__repr__(BrownianDynamics self) -> std::string"""
3951 return _IMP_atom.BrownianDynamics___repr__(self)
3956 return _object_cast_to_BrownianDynamics(o)
3958 BrownianDynamics_swigregister = _IMP_atom.BrownianDynamics_swigregister
3959 BrownianDynamics_swigregister(BrownianDynamics)
3963 """get_maximum_time_step_estimate(BrownianDynamics bd) -> double"""
3964 return _IMP_atom.get_maximum_time_step_estimate(bd)
3966 def get_harmonic_sigma(D, f):
3967 """get_harmonic_sigma(double D, double f) -> double"""
3968 return _IMP_atom.get_harmonic_sigma(D, f)
3969 class BrownianDynamicsTAMD(BrownianDynamics):
3970 """Proxy of C++ IMP::atom::BrownianDynamicsTAMD class"""
3971 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3973 def __init__(self, *args):
3975 __init__(IMP::atom::BrownianDynamicsTAMD self, Model m, std::string name, double wave_factor=1.0) -> BrownianDynamicsTAMD
3976 __init__(IMP::atom::BrownianDynamicsTAMD self, Model m, std::string name) -> BrownianDynamicsTAMD
3977 __init__(IMP::atom::BrownianDynamicsTAMD self, Model m) -> BrownianDynamicsTAMD
3979 this = _IMP_atom.new_BrownianDynamicsTAMD(*args)
3981 self.this.append(this)
3986 """__str__(BrownianDynamicsTAMD self) -> std::string"""
3987 return _IMP_atom.BrownianDynamicsTAMD___str__(self)
3991 """__repr__(BrownianDynamicsTAMD self) -> std::string"""
3992 return _IMP_atom.BrownianDynamicsTAMD___repr__(self)
3997 return _object_cast_to_BrownianDynamicsTAMD(o)
3999 __swig_destroy__ = _IMP_atom.delete_BrownianDynamicsTAMD
4000 __del__ =
lambda self:
None
4001 BrownianDynamicsTAMD_swigregister = _IMP_atom.BrownianDynamicsTAMD_swigregister
4002 BrownianDynamicsTAMD_swigregister(BrownianDynamicsTAMD)
4005 """Proxy of C++ IMP::atom::Diffusion class"""
4006 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4008 def __init__(self, *args):
4010 __init__(IMP::atom::Diffusion self) -> Diffusion
4011 __init__(IMP::atom::Diffusion self, Model m, ParticleIndex id) -> Diffusion
4012 __init__(IMP::atom::Diffusion self, _ParticleAdaptor d) -> Diffusion
4014 this = _IMP_atom.new_Diffusion(*args)
4016 self.this.append(this)
4020 def show(self, *args):
4022 show(Diffusion self, _ostream out)
4023 show(Diffusion self)
4025 return _IMP_atom.Diffusion_show(self, *args)
4028 def setup_particle(*args):
4030 setup_particle(Model m, ParticleIndex pi, IMP::Float D) -> Diffusion
4031 setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
4032 setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
4033 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
4034 setup_particle(Model m, ParticleIndex pi) -> Diffusion
4035 setup_particle(_ParticleAdaptor decorator) -> Diffusion
4037 return _IMP_atom.Diffusion_setup_particle(*args)
4039 setup_particle = staticmethod(setup_particle)
4041 def get_is_setup(*args):
4043 get_is_setup(_ParticleAdaptor p) -> bool
4044 get_is_setup(Model m, ParticleIndex p) -> bool
4046 return _IMP_atom.Diffusion_get_is_setup(*args)
4048 get_is_setup = staticmethod(get_is_setup)
4050 def set_diffusion_coefficient(self, d):
4051 """set_diffusion_coefficient(Diffusion self, double d)"""
4052 return _IMP_atom.Diffusion_set_diffusion_coefficient(self, d)
4056 """get_diffusion_coefficient(Diffusion self) -> double"""
4057 return _IMP_atom.Diffusion_get_diffusion_coefficient(self)
4060 def get_diffusion_coefficient_key():
4061 """get_diffusion_coefficient_key() -> FloatKey"""
4062 return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
4064 get_diffusion_coefficient_key = staticmethod(get_diffusion_coefficient_key)
4066 def add_attribute(self, *args):
4068 add_attribute(Diffusion self, FloatKey k, IMP::Float v, bool opt)
4069 add_attribute(Diffusion self, FloatKey a0, IMP::Float a1)
4070 add_attribute(Diffusion self, IntKey a0, IMP::Int a1)
4071 add_attribute(Diffusion self, FloatsKey a0, IMP::Floats a1)
4072 add_attribute(Diffusion self, IntsKey a0, IMP::Ints a1)
4073 add_attribute(Diffusion self, StringKey a0, IMP::String a1)
4074 add_attribute(Diffusion self, ParticleIndexKey a0, Particle a1)
4075 add_attribute(Diffusion self, ObjectKey a0, Object a1)
4077 return _IMP_atom.Diffusion_add_attribute(self, *args)
4080 def get_value(self, *args):
4082 get_value(Diffusion self, FloatKey a0) -> IMP::Float
4083 get_value(Diffusion self, IntKey a0) -> IMP::Int
4084 get_value(Diffusion self, FloatsKey a0) -> IMP::Floats
4085 get_value(Diffusion self, IntsKey a0) -> IMP::Ints
4086 get_value(Diffusion self, StringKey a0) -> IMP::String
4087 get_value(Diffusion self, ParticleIndexKey a0) -> Particle
4088 get_value(Diffusion self, ObjectKey a0) -> Object
4090 return _IMP_atom.Diffusion_get_value(self, *args)
4093 def set_value(self, *args):
4095 set_value(Diffusion self, FloatKey a0, IMP::Float a1)
4096 set_value(Diffusion self, IntKey a0, IMP::Int a1)
4097 set_value(Diffusion self, FloatsKey a0, IMP::Floats a1)
4098 set_value(Diffusion self, IntsKey a0, IMP::Ints a1)
4099 set_value(Diffusion self, StringKey a0, IMP::String a1)
4100 set_value(Diffusion self, ParticleIndexKey a0, Particle a1)
4101 set_value(Diffusion self, ObjectKey a0, Object a1)
4103 return _IMP_atom.Diffusion_set_value(self, *args)
4106 def remove_attribute(self, *args):
4108 remove_attribute(Diffusion self, FloatKey a0)
4109 remove_attribute(Diffusion self, IntKey a0)
4110 remove_attribute(Diffusion self, FloatsKey a0)
4111 remove_attribute(Diffusion self, IntsKey a0)
4112 remove_attribute(Diffusion self, StringKey a0)
4113 remove_attribute(Diffusion self, ParticleIndexKey a0)
4114 remove_attribute(Diffusion self, ObjectKey a0)
4116 return _IMP_atom.Diffusion_remove_attribute(self, *args)
4119 def has_attribute(self, *args):
4121 has_attribute(Diffusion self, FloatKey a0) -> bool
4122 has_attribute(Diffusion self, IntKey a0) -> bool
4123 has_attribute(Diffusion self, FloatsKey a0) -> bool
4124 has_attribute(Diffusion self, IntsKey a0) -> bool
4125 has_attribute(Diffusion self, StringKey a0) -> bool
4126 has_attribute(Diffusion self, ParticleIndexKey a0) -> bool
4127 has_attribute(Diffusion self, ObjectKey a0) -> bool
4129 return _IMP_atom.Diffusion_has_attribute(self, *args)
4132 def get_derivative(self, a0):
4133 """get_derivative(Diffusion self, FloatKey a0) -> double"""
4134 return _IMP_atom.Diffusion_get_derivative(self, a0)
4138 """get_name(Diffusion self) -> std::string"""
4139 return _IMP_atom.Diffusion_get_name(self)
4142 def clear_caches(self):
4143 """clear_caches(Diffusion self)"""
4144 return _IMP_atom.Diffusion_clear_caches(self)
4147 def set_name(self, a0):
4148 """set_name(Diffusion self, std::string a0)"""
4149 return _IMP_atom.Diffusion_set_name(self, a0)
4153 """set_check_level(Diffusion self, IMP::CheckLevel a0)"""
4154 return _IMP_atom.Diffusion_set_check_level(self, a0)
4157 def add_to_derivative(self, a0, a1, a2):
4158 """add_to_derivative(Diffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4159 return _IMP_atom.Diffusion_add_to_derivative(self, a0, a1, a2)
4162 def set_is_optimized(self, a0, a1):
4163 """set_is_optimized(Diffusion self, FloatKey a0, bool a1)"""
4164 return _IMP_atom.Diffusion_set_is_optimized(self, a0, a1)
4167 def get_is_optimized(self, a0):
4168 """get_is_optimized(Diffusion self, FloatKey a0) -> bool"""
4169 return _IMP_atom.Diffusion_get_is_optimized(self, a0)
4173 """get_check_level(Diffusion self) -> IMP::CheckLevel"""
4174 return _IMP_atom.Diffusion_get_check_level(self)
4177 def __eq__(self, *args):
4179 __eq__(Diffusion self, Diffusion o) -> bool
4180 __eq__(Diffusion self, Particle d) -> bool
4182 return _IMP_atom.Diffusion___eq__(self, *args)
4185 def __ne__(self, *args):
4187 __ne__(Diffusion self, Diffusion o) -> bool
4188 __ne__(Diffusion self, Particle d) -> bool
4190 return _IMP_atom.Diffusion___ne__(self, *args)
4193 def __le__(self, *args):
4195 __le__(Diffusion self, Diffusion o) -> bool
4196 __le__(Diffusion self, Particle d) -> bool
4198 return _IMP_atom.Diffusion___le__(self, *args)
4201 def __lt__(self, *args):
4203 __lt__(Diffusion self, Diffusion o) -> bool
4204 __lt__(Diffusion self, Particle d) -> bool
4206 return _IMP_atom.Diffusion___lt__(self, *args)
4209 def __ge__(self, *args):
4211 __ge__(Diffusion self, Diffusion o) -> bool
4212 __ge__(Diffusion self, Particle d) -> bool
4214 return _IMP_atom.Diffusion___ge__(self, *args)
4217 def __gt__(self, *args):
4219 __gt__(Diffusion self, Diffusion o) -> bool
4220 __gt__(Diffusion self, Particle d) -> bool
4222 return _IMP_atom.Diffusion___gt__(self, *args)
4226 """__hash__(Diffusion self) -> std::size_t"""
4227 return _IMP_atom.Diffusion___hash__(self)
4231 """__str__(Diffusion self) -> std::string"""
4232 return _IMP_atom.Diffusion___str__(self)
4236 """__repr__(Diffusion self) -> std::string"""
4237 return _IMP_atom.Diffusion___repr__(self)
4239 __swig_destroy__ = _IMP_atom.delete_Diffusion
4240 __del__ =
lambda self:
None
4241 Diffusion_swigregister = _IMP_atom.Diffusion_swigregister
4242 Diffusion_swigregister(Diffusion)
4244 def Diffusion_setup_particle(*args):
4246 setup_particle(Model m, ParticleIndex pi, IMP::Float D) -> Diffusion
4247 setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
4248 setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
4249 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
4250 setup_particle(Model m, ParticleIndex pi) -> Diffusion
4251 Diffusion_setup_particle(_ParticleAdaptor decorator) -> Diffusion
4253 return _IMP_atom.Diffusion_setup_particle(*args)
4255 def Diffusion_get_is_setup(*args):
4257 get_is_setup(_ParticleAdaptor p) -> bool
4258 Diffusion_get_is_setup(Model m, ParticleIndex p) -> bool
4260 return _IMP_atom.Diffusion_get_is_setup(*args)
4262 def Diffusion_get_diffusion_coefficient_key():
4263 """Diffusion_get_diffusion_coefficient_key() -> FloatKey"""
4264 return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
4267 def get_diffusion_coefficient_from_cm2_per_second(din):
4268 """get_diffusion_coefficient_from_cm2_per_second(double din) -> double"""
4269 return _IMP_atom.get_diffusion_coefficient_from_cm2_per_second(din)
4270 class RigidBodyDiffusion(Diffusion):
4271 """Proxy of C++ IMP::atom::RigidBodyDiffusion class"""
4272 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4274 def __init__(self, *args):
4276 __init__(IMP::atom::RigidBodyDiffusion self) -> RigidBodyDiffusion
4277 __init__(IMP::atom::RigidBodyDiffusion self, Model m, ParticleIndex id) -> RigidBodyDiffusion
4278 __init__(IMP::atom::RigidBodyDiffusion self, _ParticleAdaptor d) -> RigidBodyDiffusion
4280 this = _IMP_atom.new_RigidBodyDiffusion(*args)
4282 self.this.append(this)
4286 def show(self, *args):
4288 show(RigidBodyDiffusion self, _ostream out)
4289 show(RigidBodyDiffusion self)
4291 return _IMP_atom.RigidBodyDiffusion_show(self, *args)
4294 def setup_particle(*args):
4296 setup_particle(Model m, ParticleIndex pi) -> RigidBodyDiffusion
4297 setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
4299 return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
4301 setup_particle = staticmethod(setup_particle)
4304 """get_rotational_diffusion_coefficient(RigidBodyDiffusion self) -> double"""
4305 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient(self)
4308 def set_rotational_diffusion_coefficient(self, d):
4309 """set_rotational_diffusion_coefficient(RigidBodyDiffusion self, double d)"""
4310 return _IMP_atom.RigidBodyDiffusion_set_rotational_diffusion_coefficient(self, d)
4313 def get_is_setup(*args):
4315 get_is_setup(_ParticleAdaptor p) -> bool
4316 get_is_setup(Model m, ParticleIndex p) -> bool
4318 return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
4320 get_is_setup = staticmethod(get_is_setup)
4322 def get_rotational_diffusion_coefficient_key():
4323 """get_rotational_diffusion_coefficient_key() -> FloatKey"""
4324 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
4326 get_rotational_diffusion_coefficient_key = staticmethod(get_rotational_diffusion_coefficient_key)
4328 def add_attribute(self, *args):
4330 add_attribute(RigidBodyDiffusion self, FloatKey k, IMP::Float v, bool opt)
4331 add_attribute(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
4332 add_attribute(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
4333 add_attribute(RigidBodyDiffusion self, FloatsKey a0, IMP::Floats a1)
4334 add_attribute(RigidBodyDiffusion self, IntsKey a0, IMP::Ints a1)
4335 add_attribute(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
4336 add_attribute(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
4337 add_attribute(RigidBodyDiffusion self, ObjectKey a0, Object a1)
4339 return _IMP_atom.RigidBodyDiffusion_add_attribute(self, *args)
4342 def get_value(self, *args):
4344 get_value(RigidBodyDiffusion self, FloatKey a0) -> IMP::Float
4345 get_value(RigidBodyDiffusion self, IntKey a0) -> IMP::Int
4346 get_value(RigidBodyDiffusion self, FloatsKey a0) -> IMP::Floats
4347 get_value(RigidBodyDiffusion self, IntsKey a0) -> IMP::Ints
4348 get_value(RigidBodyDiffusion self, StringKey a0) -> IMP::String
4349 get_value(RigidBodyDiffusion self, ParticleIndexKey a0) -> Particle
4350 get_value(RigidBodyDiffusion self, ObjectKey a0) -> Object
4352 return _IMP_atom.RigidBodyDiffusion_get_value(self, *args)
4355 def set_value(self, *args):
4357 set_value(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
4358 set_value(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
4359 set_value(RigidBodyDiffusion self, FloatsKey a0, IMP::Floats a1)
4360 set_value(RigidBodyDiffusion self, IntsKey a0, IMP::Ints a1)
4361 set_value(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
4362 set_value(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
4363 set_value(RigidBodyDiffusion self, ObjectKey a0, Object a1)
4365 return _IMP_atom.RigidBodyDiffusion_set_value(self, *args)
4368 def remove_attribute(self, *args):
4370 remove_attribute(RigidBodyDiffusion self, FloatKey a0)
4371 remove_attribute(RigidBodyDiffusion self, IntKey a0)
4372 remove_attribute(RigidBodyDiffusion self, FloatsKey a0)
4373 remove_attribute(RigidBodyDiffusion self, IntsKey a0)
4374 remove_attribute(RigidBodyDiffusion self, StringKey a0)
4375 remove_attribute(RigidBodyDiffusion self, ParticleIndexKey a0)
4376 remove_attribute(RigidBodyDiffusion self, ObjectKey a0)
4378 return _IMP_atom.RigidBodyDiffusion_remove_attribute(self, *args)
4381 def has_attribute(self, *args):
4383 has_attribute(RigidBodyDiffusion self, FloatKey a0) -> bool
4384 has_attribute(RigidBodyDiffusion self, IntKey a0) -> bool
4385 has_attribute(RigidBodyDiffusion self, FloatsKey a0) -> bool
4386 has_attribute(RigidBodyDiffusion self, IntsKey a0) -> bool
4387 has_attribute(RigidBodyDiffusion self, StringKey a0) -> bool
4388 has_attribute(RigidBodyDiffusion self, ParticleIndexKey a0) -> bool
4389 has_attribute(RigidBodyDiffusion self, ObjectKey a0) -> bool
4391 return _IMP_atom.RigidBodyDiffusion_has_attribute(self, *args)
4394 def get_derivative(self, a0):
4395 """get_derivative(RigidBodyDiffusion self, FloatKey a0) -> double"""
4396 return _IMP_atom.RigidBodyDiffusion_get_derivative(self, a0)
4400 """get_name(RigidBodyDiffusion self) -> std::string"""
4401 return _IMP_atom.RigidBodyDiffusion_get_name(self)
4404 def clear_caches(self):
4405 """clear_caches(RigidBodyDiffusion self)"""
4406 return _IMP_atom.RigidBodyDiffusion_clear_caches(self)
4409 def set_name(self, a0):
4410 """set_name(RigidBodyDiffusion self, std::string a0)"""
4411 return _IMP_atom.RigidBodyDiffusion_set_name(self, a0)
4415 """set_check_level(RigidBodyDiffusion self, IMP::CheckLevel a0)"""
4416 return _IMP_atom.RigidBodyDiffusion_set_check_level(self, a0)
4419 def add_to_derivative(self, a0, a1, a2):
4420 """add_to_derivative(RigidBodyDiffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4421 return _IMP_atom.RigidBodyDiffusion_add_to_derivative(self, a0, a1, a2)
4424 def set_is_optimized(self, a0, a1):
4425 """set_is_optimized(RigidBodyDiffusion self, FloatKey a0, bool a1)"""
4426 return _IMP_atom.RigidBodyDiffusion_set_is_optimized(self, a0, a1)
4429 def get_is_optimized(self, a0):
4430 """get_is_optimized(RigidBodyDiffusion self, FloatKey a0) -> bool"""
4431 return _IMP_atom.RigidBodyDiffusion_get_is_optimized(self, a0)
4435 """get_check_level(RigidBodyDiffusion self) -> IMP::CheckLevel"""
4436 return _IMP_atom.RigidBodyDiffusion_get_check_level(self)
4439 def __eq__(self, *args):
4441 __eq__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4442 __eq__(RigidBodyDiffusion self, Particle d) -> bool
4444 return _IMP_atom.RigidBodyDiffusion___eq__(self, *args)
4447 def __ne__(self, *args):
4449 __ne__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4450 __ne__(RigidBodyDiffusion self, Particle d) -> bool
4452 return _IMP_atom.RigidBodyDiffusion___ne__(self, *args)
4455 def __le__(self, *args):
4457 __le__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4458 __le__(RigidBodyDiffusion self, Particle d) -> bool
4460 return _IMP_atom.RigidBodyDiffusion___le__(self, *args)
4463 def __lt__(self, *args):
4465 __lt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4466 __lt__(RigidBodyDiffusion self, Particle d) -> bool
4468 return _IMP_atom.RigidBodyDiffusion___lt__(self, *args)
4471 def __ge__(self, *args):
4473 __ge__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4474 __ge__(RigidBodyDiffusion self, Particle d) -> bool
4476 return _IMP_atom.RigidBodyDiffusion___ge__(self, *args)
4479 def __gt__(self, *args):
4481 __gt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4482 __gt__(RigidBodyDiffusion self, Particle d) -> bool
4484 return _IMP_atom.RigidBodyDiffusion___gt__(self, *args)
4488 """__hash__(RigidBodyDiffusion self) -> std::size_t"""
4489 return _IMP_atom.RigidBodyDiffusion___hash__(self)
4493 """__str__(RigidBodyDiffusion self) -> std::string"""
4494 return _IMP_atom.RigidBodyDiffusion___str__(self)
4498 """__repr__(RigidBodyDiffusion self) -> std::string"""
4499 return _IMP_atom.RigidBodyDiffusion___repr__(self)
4501 __swig_destroy__ = _IMP_atom.delete_RigidBodyDiffusion
4502 __del__ =
lambda self:
None
4503 RigidBodyDiffusion_swigregister = _IMP_atom.RigidBodyDiffusion_swigregister
4504 RigidBodyDiffusion_swigregister(RigidBodyDiffusion)
4506 def RigidBodyDiffusion_setup_particle(*args):
4508 setup_particle(Model m, ParticleIndex pi) -> RigidBodyDiffusion
4509 RigidBodyDiffusion_setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
4511 return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
4513 def RigidBodyDiffusion_get_is_setup(*args):
4515 get_is_setup(_ParticleAdaptor p) -> bool
4516 RigidBodyDiffusion_get_is_setup(Model m, ParticleIndex p) -> bool
4518 return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
4520 def RigidBodyDiffusion_get_rotational_diffusion_coefficient_key():
4521 """RigidBodyDiffusion_get_rotational_diffusion_coefficient_key() -> FloatKey"""
4522 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
4525 """Proxy of C++ IMP::atom::TAMDParticle class"""
4526 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4528 def __init__(self, *args):
4530 __init__(IMP::atom::TAMDParticle self) -> TAMDParticle
4531 __init__(IMP::atom::TAMDParticle self, Model m, ParticleIndex id) -> TAMDParticle
4532 __init__(IMP::atom::TAMDParticle self, _ParticleAdaptor d) -> TAMDParticle
4534 this = _IMP_atom.new_TAMDParticle(*args)
4536 self.this.append(this)
4540 def show(self, *args):
4542 show(TAMDParticle self, _ostream out)
4543 show(TAMDParticle self)
4545 return _IMP_atom.TAMDParticle_show(self, *args)
4548 def setup_particle(*args):
4550 setup_particle(Model m, ParticleIndex pi, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4551 setup_particle(_ParticleAdaptor decorator, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4552 setup_particle(Model m, ParticleIndex pi, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4553 setup_particle(_ParticleAdaptor decorator, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4555 return _IMP_atom.TAMDParticle_setup_particle(*args)
4557 setup_particle = staticmethod(setup_particle)
4559 def get_is_setup(*args):
4561 get_is_setup(_ParticleAdaptor p) -> bool
4562 get_is_setup(Model m, ParticleIndex p) -> bool
4564 return _IMP_atom.TAMDParticle_get_is_setup(*args)
4566 get_is_setup = staticmethod(get_is_setup)
4568 def get_reference_particle_index(self):
4569 """get_reference_particle_index(TAMDParticle self) -> ParticleIndex"""
4570 return _IMP_atom.TAMDParticle_get_reference_particle_index(self)
4573 def set_temperature_scale_factor(self, tsf):
4574 """set_temperature_scale_factor(TAMDParticle self, float tsf)"""
4575 return _IMP_atom.TAMDParticle_set_temperature_scale_factor(self, tsf)
4578 def get_temperature_scale_factor(self):
4579 """get_temperature_scale_factor(TAMDParticle self) -> double"""
4580 return _IMP_atom.TAMDParticle_get_temperature_scale_factor(self)
4583 def set_friction_scale_factor(self, tsf):
4584 """set_friction_scale_factor(TAMDParticle self, float tsf)"""
4585 return _IMP_atom.TAMDParticle_set_friction_scale_factor(self, tsf)
4588 def get_friction_scale_factor(self):
4589 """get_friction_scale_factor(TAMDParticle self) -> double"""
4590 return _IMP_atom.TAMDParticle_get_friction_scale_factor(self)
4593 def update_coordinates_from_ref(self):
4594 """update_coordinates_from_ref(TAMDParticle self)"""
4595 return _IMP_atom.TAMDParticle_update_coordinates_from_ref(self)
4598 def get_temperature_scale_factor_key():
4599 """get_temperature_scale_factor_key() -> FloatKey"""
4600 return _IMP_atom.TAMDParticle_get_temperature_scale_factor_key()
4602 get_temperature_scale_factor_key = staticmethod(get_temperature_scale_factor_key)
4604 def get_friction_scale_factor_key():
4605 """get_friction_scale_factor_key() -> FloatKey"""
4606 return _IMP_atom.TAMDParticle_get_friction_scale_factor_key()
4608 get_friction_scale_factor_key = staticmethod(get_friction_scale_factor_key)
4610 def get_reference_particle_index_key():
4611 """get_reference_particle_index_key() -> ParticleIndexKey"""
4612 return _IMP_atom.TAMDParticle_get_reference_particle_index_key()
4614 get_reference_particle_index_key = staticmethod(get_reference_particle_index_key)
4616 def add_attribute(self, *args):
4618 add_attribute(TAMDParticle self, FloatKey k, IMP::Float v, bool opt)
4619 add_attribute(TAMDParticle self, FloatKey a0, IMP::Float a1)
4620 add_attribute(TAMDParticle self, IntKey a0, IMP::Int a1)
4621 add_attribute(TAMDParticle self, FloatsKey a0, IMP::Floats a1)
4622 add_attribute(TAMDParticle self, IntsKey a0, IMP::Ints a1)
4623 add_attribute(TAMDParticle self, StringKey a0, IMP::String a1)
4624 add_attribute(TAMDParticle self, ParticleIndexKey a0, Particle a1)
4625 add_attribute(TAMDParticle self, ObjectKey a0, Object a1)
4627 return _IMP_atom.TAMDParticle_add_attribute(self, *args)
4630 def get_value(self, *args):
4632 get_value(TAMDParticle self, FloatKey a0) -> IMP::Float
4633 get_value(TAMDParticle self, IntKey a0) -> IMP::Int
4634 get_value(TAMDParticle self, FloatsKey a0) -> IMP::Floats
4635 get_value(TAMDParticle self, IntsKey a0) -> IMP::Ints
4636 get_value(TAMDParticle self, StringKey a0) -> IMP::String
4637 get_value(TAMDParticle self, ParticleIndexKey a0) -> Particle
4638 get_value(TAMDParticle self, ObjectKey a0) -> Object
4640 return _IMP_atom.TAMDParticle_get_value(self, *args)
4643 def set_value(self, *args):
4645 set_value(TAMDParticle self, FloatKey a0, IMP::Float a1)
4646 set_value(TAMDParticle self, IntKey a0, IMP::Int a1)
4647 set_value(TAMDParticle self, FloatsKey a0, IMP::Floats a1)
4648 set_value(TAMDParticle self, IntsKey a0, IMP::Ints a1)
4649 set_value(TAMDParticle self, StringKey a0, IMP::String a1)
4650 set_value(TAMDParticle self, ParticleIndexKey a0, Particle a1)
4651 set_value(TAMDParticle self, ObjectKey a0, Object a1)
4653 return _IMP_atom.TAMDParticle_set_value(self, *args)
4656 def remove_attribute(self, *args):
4658 remove_attribute(TAMDParticle self, FloatKey a0)
4659 remove_attribute(TAMDParticle self, IntKey a0)
4660 remove_attribute(TAMDParticle self, FloatsKey a0)
4661 remove_attribute(TAMDParticle self, IntsKey a0)
4662 remove_attribute(TAMDParticle self, StringKey a0)
4663 remove_attribute(TAMDParticle self, ParticleIndexKey a0)
4664 remove_attribute(TAMDParticle self, ObjectKey a0)
4666 return _IMP_atom.TAMDParticle_remove_attribute(self, *args)
4669 def has_attribute(self, *args):
4671 has_attribute(TAMDParticle self, FloatKey a0) -> bool
4672 has_attribute(TAMDParticle self, IntKey a0) -> bool
4673 has_attribute(TAMDParticle self, FloatsKey a0) -> bool
4674 has_attribute(TAMDParticle self, IntsKey a0) -> bool
4675 has_attribute(TAMDParticle self, StringKey a0) -> bool
4676 has_attribute(TAMDParticle self, ParticleIndexKey a0) -> bool
4677 has_attribute(TAMDParticle self, ObjectKey a0) -> bool
4679 return _IMP_atom.TAMDParticle_has_attribute(self, *args)
4682 def get_derivative(self, a0):
4683 """get_derivative(TAMDParticle self, FloatKey a0) -> double"""
4684 return _IMP_atom.TAMDParticle_get_derivative(self, a0)
4688 """get_name(TAMDParticle self) -> std::string"""
4689 return _IMP_atom.TAMDParticle_get_name(self)
4692 def clear_caches(self):
4693 """clear_caches(TAMDParticle self)"""
4694 return _IMP_atom.TAMDParticle_clear_caches(self)
4697 def set_name(self, a0):
4698 """set_name(TAMDParticle self, std::string a0)"""
4699 return _IMP_atom.TAMDParticle_set_name(self, a0)
4703 """set_check_level(TAMDParticle self, IMP::CheckLevel a0)"""
4704 return _IMP_atom.TAMDParticle_set_check_level(self, a0)
4707 def add_to_derivative(self, a0, a1, a2):
4708 """add_to_derivative(TAMDParticle self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4709 return _IMP_atom.TAMDParticle_add_to_derivative(self, a0, a1, a2)
4712 def set_is_optimized(self, a0, a1):
4713 """set_is_optimized(TAMDParticle self, FloatKey a0, bool a1)"""
4714 return _IMP_atom.TAMDParticle_set_is_optimized(self, a0, a1)
4717 def get_is_optimized(self, a0):
4718 """get_is_optimized(TAMDParticle self, FloatKey a0) -> bool"""
4719 return _IMP_atom.TAMDParticle_get_is_optimized(self, a0)
4723 """get_check_level(TAMDParticle self) -> IMP::CheckLevel"""
4724 return _IMP_atom.TAMDParticle_get_check_level(self)
4727 def __eq__(self, *args):
4729 __eq__(TAMDParticle self, TAMDParticle o) -> bool
4730 __eq__(TAMDParticle self, Particle d) -> bool
4732 return _IMP_atom.TAMDParticle___eq__(self, *args)
4735 def __ne__(self, *args):
4737 __ne__(TAMDParticle self, TAMDParticle o) -> bool
4738 __ne__(TAMDParticle self, Particle d) -> bool
4740 return _IMP_atom.TAMDParticle___ne__(self, *args)
4743 def __le__(self, *args):
4745 __le__(TAMDParticle self, TAMDParticle o) -> bool
4746 __le__(TAMDParticle self, Particle d) -> bool
4748 return _IMP_atom.TAMDParticle___le__(self, *args)
4751 def __lt__(self, *args):
4753 __lt__(TAMDParticle self, TAMDParticle o) -> bool
4754 __lt__(TAMDParticle self, Particle d) -> bool
4756 return _IMP_atom.TAMDParticle___lt__(self, *args)
4759 def __ge__(self, *args):
4761 __ge__(TAMDParticle self, TAMDParticle o) -> bool
4762 __ge__(TAMDParticle self, Particle d) -> bool
4764 return _IMP_atom.TAMDParticle___ge__(self, *args)
4767 def __gt__(self, *args):
4769 __gt__(TAMDParticle self, TAMDParticle o) -> bool
4770 __gt__(TAMDParticle self, Particle d) -> bool
4772 return _IMP_atom.TAMDParticle___gt__(self, *args)
4776 """__hash__(TAMDParticle self) -> std::size_t"""
4777 return _IMP_atom.TAMDParticle___hash__(self)
4781 """__str__(TAMDParticle self) -> std::string"""
4782 return _IMP_atom.TAMDParticle___str__(self)
4786 """__repr__(TAMDParticle self) -> std::string"""
4787 return _IMP_atom.TAMDParticle___repr__(self)
4789 __swig_destroy__ = _IMP_atom.delete_TAMDParticle
4790 __del__ =
lambda self:
None
4791 TAMDParticle_swigregister = _IMP_atom.TAMDParticle_swigregister
4792 TAMDParticle_swigregister(TAMDParticle)
4794 def TAMDParticle_setup_particle(*args):
4796 setup_particle(Model m, ParticleIndex pi, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4797 setup_particle(_ParticleAdaptor decorator, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4798 setup_particle(Model m, ParticleIndex pi, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4799 TAMDParticle_setup_particle(_ParticleAdaptor decorator, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4801 return _IMP_atom.TAMDParticle_setup_particle(*args)
4803 def TAMDParticle_get_is_setup(*args):
4805 get_is_setup(_ParticleAdaptor p) -> bool
4806 TAMDParticle_get_is_setup(Model m, ParticleIndex p) -> bool
4808 return _IMP_atom.TAMDParticle_get_is_setup(*args)
4810 def TAMDParticle_get_temperature_scale_factor_key():
4811 """TAMDParticle_get_temperature_scale_factor_key() -> FloatKey"""
4812 return _IMP_atom.TAMDParticle_get_temperature_scale_factor_key()
4814 def TAMDParticle_get_friction_scale_factor_key():
4815 """TAMDParticle_get_friction_scale_factor_key() -> FloatKey"""
4816 return _IMP_atom.TAMDParticle_get_friction_scale_factor_key()
4818 def TAMDParticle_get_reference_particle_index_key():
4819 """TAMDParticle_get_reference_particle_index_key() -> ParticleIndexKey"""
4820 return _IMP_atom.TAMDParticle_get_reference_particle_index_key()
4822 class Chain(Hierarchy):
4823 """Proxy of C++ IMP::atom::Chain class"""
4824 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4826 def __init__(self, *args):
4828 __init__(IMP::atom::Chain self) -> Chain
4829 __init__(IMP::atom::Chain self, Model m, ParticleIndex id) -> Chain
4830 __init__(IMP::atom::Chain self, _ParticleAdaptor d) -> Chain
4832 this = _IMP_atom.new_Chain(*args)
4834 self.this.append(this)
4838 def show(self, *args):
4840 show(Chain self, _ostream out)
4843 return _IMP_atom.Chain_show(self, *args)
4846 def setup_particle(*args):
4848 setup_particle(Model m, ParticleIndex pi, std::string id) -> Chain
4849 setup_particle(_ParticleAdaptor decorator, std::string id) -> Chain
4850 setup_particle(Model m, ParticleIndex pi, char id) -> Chain
4851 setup_particle(_ParticleAdaptor decorator, char id) -> Chain
4852 setup_particle(Model m, ParticleIndex pi, Chain other) -> Chain
4853 setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
4855 return _IMP_atom.Chain_setup_particle(*args)
4857 setup_particle = staticmethod(setup_particle)
4859 def get_is_setup(*args):
4861 get_is_setup(_ParticleAdaptor p) -> bool
4862 get_is_setup(Model m, ParticleIndex pi) -> bool
4864 return _IMP_atom.Chain_get_is_setup(*args)
4866 get_is_setup = staticmethod(get_is_setup)
4869 """get_id(Chain self) -> std::string"""
4870 return _IMP_atom.Chain_get_id(self)
4873 def set_id(self, c):
4874 """set_id(Chain self, std::string c)"""
4875 return _IMP_atom.Chain_set_id(self, c)
4878 def get_sequence(self):
4879 """get_sequence(Chain self) -> std::string"""
4880 return _IMP_atom.Chain_get_sequence(self)
4883 def set_sequence(self, sequence):
4884 """set_sequence(Chain self, std::string sequence)"""
4885 return _IMP_atom.Chain_set_sequence(self, sequence)
4888 def get_chain_type(self):
4889 """get_chain_type(Chain self) -> ChainType"""
4890 return _IMP_atom.Chain_get_chain_type(self)
4893 def set_chain_type(self, t):
4894 """set_chain_type(Chain self, ChainType t)"""
4895 return _IMP_atom.Chain_set_chain_type(self, t)
4899 """get_id_key() -> StringKey"""
4900 return _IMP_atom.Chain_get_id_key()
4902 get_id_key = staticmethod(get_id_key)
4904 def get_sequence_key():
4905 """get_sequence_key() -> StringKey"""
4906 return _IMP_atom.Chain_get_sequence_key()
4908 get_sequence_key = staticmethod(get_sequence_key)
4910 def get_chain_type_key():
4911 """get_chain_type_key() -> IntKey"""
4912 return _IMP_atom.Chain_get_chain_type_key()
4914 get_chain_type_key = staticmethod(get_chain_type_key)
4916 def add_attribute(self, *args):
4918 add_attribute(Chain self, FloatKey k, IMP::Float v, bool opt)
4919 add_attribute(Chain self, FloatKey a0, IMP::Float a1)
4920 add_attribute(Chain self, IntKey a0, IMP::Int a1)
4921 add_attribute(Chain self, FloatsKey a0, IMP::Floats a1)
4922 add_attribute(Chain self, IntsKey a0, IMP::Ints a1)
4923 add_attribute(Chain self, StringKey a0, IMP::String a1)
4924 add_attribute(Chain self, ParticleIndexKey a0, Particle a1)
4925 add_attribute(Chain self, ObjectKey a0, Object a1)
4927 return _IMP_atom.Chain_add_attribute(self, *args)
4930 def get_value(self, *args):
4932 get_value(Chain self, FloatKey a0) -> IMP::Float
4933 get_value(Chain self, IntKey a0) -> IMP::Int
4934 get_value(Chain self, FloatsKey a0) -> IMP::Floats
4935 get_value(Chain self, IntsKey a0) -> IMP::Ints
4936 get_value(Chain self, StringKey a0) -> IMP::String
4937 get_value(Chain self, ParticleIndexKey a0) -> Particle
4938 get_value(Chain self, ObjectKey a0) -> Object
4940 return _IMP_atom.Chain_get_value(self, *args)
4943 def set_value(self, *args):
4945 set_value(Chain self, FloatKey a0, IMP::Float a1)
4946 set_value(Chain self, IntKey a0, IMP::Int a1)
4947 set_value(Chain self, FloatsKey a0, IMP::Floats a1)
4948 set_value(Chain self, IntsKey a0, IMP::Ints a1)
4949 set_value(Chain self, StringKey a0, IMP::String a1)
4950 set_value(Chain self, ParticleIndexKey a0, Particle a1)
4951 set_value(Chain self, ObjectKey a0, Object a1)
4953 return _IMP_atom.Chain_set_value(self, *args)
4956 def remove_attribute(self, *args):
4958 remove_attribute(Chain self, FloatKey a0)
4959 remove_attribute(Chain self, IntKey a0)
4960 remove_attribute(Chain self, FloatsKey a0)
4961 remove_attribute(Chain self, IntsKey a0)
4962 remove_attribute(Chain self, StringKey a0)
4963 remove_attribute(Chain self, ParticleIndexKey a0)
4964 remove_attribute(Chain self, ObjectKey a0)
4966 return _IMP_atom.Chain_remove_attribute(self, *args)
4969 def has_attribute(self, *args):
4971 has_attribute(Chain self, FloatKey a0) -> bool
4972 has_attribute(Chain self, IntKey a0) -> bool
4973 has_attribute(Chain self, FloatsKey a0) -> bool
4974 has_attribute(Chain self, IntsKey a0) -> bool
4975 has_attribute(Chain self, StringKey a0) -> bool
4976 has_attribute(Chain self, ParticleIndexKey a0) -> bool
4977 has_attribute(Chain self, ObjectKey a0) -> bool
4979 return _IMP_atom.Chain_has_attribute(self, *args)
4982 def get_derivative(self, a0):
4983 """get_derivative(Chain self, FloatKey a0) -> double"""
4984 return _IMP_atom.Chain_get_derivative(self, a0)
4988 """get_name(Chain self) -> std::string"""
4989 return _IMP_atom.Chain_get_name(self)
4992 def clear_caches(self):
4993 """clear_caches(Chain self)"""
4994 return _IMP_atom.Chain_clear_caches(self)
4997 def set_name(self, a0):
4998 """set_name(Chain self, std::string a0)"""
4999 return _IMP_atom.Chain_set_name(self, a0)
5003 """set_check_level(Chain self, IMP::CheckLevel a0)"""
5004 return _IMP_atom.Chain_set_check_level(self, a0)
5007 def add_to_derivative(self, a0, a1, a2):
5008 """add_to_derivative(Chain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5009 return _IMP_atom.Chain_add_to_derivative(self, a0, a1, a2)
5012 def set_is_optimized(self, a0, a1):
5013 """set_is_optimized(Chain self, FloatKey a0, bool a1)"""
5014 return _IMP_atom.Chain_set_is_optimized(self, a0, a1)
5017 def get_is_optimized(self, a0):
5018 """get_is_optimized(Chain self, FloatKey a0) -> bool"""
5019 return _IMP_atom.Chain_get_is_optimized(self, a0)
5023 """get_check_level(Chain self) -> IMP::CheckLevel"""
5024 return _IMP_atom.Chain_get_check_level(self)
5027 def __eq__(self, *args):
5029 __eq__(Chain self, Chain o) -> bool
5030 __eq__(Chain self, Particle d) -> bool
5032 return _IMP_atom.Chain___eq__(self, *args)
5035 def __ne__(self, *args):
5037 __ne__(Chain self, Chain o) -> bool
5038 __ne__(Chain self, Particle d) -> bool
5040 return _IMP_atom.Chain___ne__(self, *args)
5043 def __le__(self, *args):
5045 __le__(Chain self, Chain o) -> bool
5046 __le__(Chain self, Particle d) -> bool
5048 return _IMP_atom.Chain___le__(self, *args)
5051 def __lt__(self, *args):
5053 __lt__(Chain self, Chain o) -> bool
5054 __lt__(Chain self, Particle d) -> bool
5056 return _IMP_atom.Chain___lt__(self, *args)
5059 def __ge__(self, *args):
5061 __ge__(Chain self, Chain o) -> bool
5062 __ge__(Chain self, Particle d) -> bool
5064 return _IMP_atom.Chain___ge__(self, *args)
5067 def __gt__(self, *args):
5069 __gt__(Chain self, Chain o) -> bool
5070 __gt__(Chain self, Particle d) -> bool
5072 return _IMP_atom.Chain___gt__(self, *args)
5076 """__hash__(Chain self) -> std::size_t"""
5077 return _IMP_atom.Chain___hash__(self)
5081 """__str__(Chain self) -> std::string"""
5082 return _IMP_atom.Chain___str__(self)
5086 """__repr__(Chain self) -> std::string"""
5087 return _IMP_atom.Chain___repr__(self)
5089 __swig_destroy__ = _IMP_atom.delete_Chain
5090 __del__ =
lambda self:
None
5091 Chain_swigregister = _IMP_atom.Chain_swigregister
5092 Chain_swigregister(Chain)
5093 cvar = _IMP_atom.cvar
5094 UnknownChainType = cvar.UnknownChainType
5095 DPolypeptide = cvar.DPolypeptide
5096 LPolypeptide = cvar.LPolypeptide
5097 Polydeoxyribonucleotide = cvar.Polydeoxyribonucleotide
5098 Polyribonucleotide = cvar.Polyribonucleotide
5099 DPolysaccharide = cvar.DPolysaccharide
5100 LPolysaccharide = cvar.LPolysaccharide
5101 Protein = cvar.Protein
5105 def Chain_setup_particle(*args):
5107 setup_particle(Model m, ParticleIndex pi, std::string id) -> Chain
5108 setup_particle(_ParticleAdaptor decorator, std::string id) -> Chain
5109 setup_particle(Model m, ParticleIndex pi, char id) -> Chain
5110 setup_particle(_ParticleAdaptor decorator, char id) -> Chain
5111 setup_particle(Model m, ParticleIndex pi, Chain other) -> Chain
5112 Chain_setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
5114 return _IMP_atom.Chain_setup_particle(*args)
5116 def Chain_get_is_setup(*args):
5118 get_is_setup(_ParticleAdaptor p) -> bool
5119 Chain_get_is_setup(Model m, ParticleIndex pi) -> bool
5121 return _IMP_atom.Chain_get_is_setup(*args)
5123 def Chain_get_id_key():
5124 """Chain_get_id_key() -> StringKey"""
5125 return _IMP_atom.Chain_get_id_key()
5127 def Chain_get_sequence_key():
5128 """Chain_get_sequence_key() -> StringKey"""
5129 return _IMP_atom.Chain_get_sequence_key()
5131 def Chain_get_chain_type_key():
5132 """Chain_get_chain_type_key() -> IntKey"""
5133 return _IMP_atom.Chain_get_chain_type_key()
5137 """get_chain(Hierarchy h) -> Chain"""
5138 return _IMP_atom.get_chain(h)
5141 """get_chain_id(Hierarchy h) -> std::string"""
5142 return _IMP_atom.get_chain_id(h)
5144 """Proxy of C++ IMP::atom::Charged class"""
5145 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5147 def __init__(self, *args):
5149 __init__(IMP::atom::Charged self) -> Charged
5150 __init__(IMP::atom::Charged self, Model m, ParticleIndex id) -> Charged
5151 __init__(IMP::atom::Charged self, _ParticleAdaptor d) -> Charged
5153 this = _IMP_atom.new_Charged(*args)
5155 self.this.append(this)
5159 def show(self, *args):
5161 show(Charged self, _ostream out)
5164 return _IMP_atom.Charged_show(self, *args)
5167 def setup_particle(*args):
5169 setup_particle(Model m, ParticleIndex pi, IMP::Float charge) -> Charged
5170 setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
5171 setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
5172 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
5174 return _IMP_atom.Charged_setup_particle(*args)
5176 setup_particle = staticmethod(setup_particle)
5178 def get_charge(self):
5179 """get_charge(Charged self) -> IMP::Float"""
5180 return _IMP_atom.Charged_get_charge(self)
5183 def set_charge(self, t):
5184 """set_charge(Charged self, IMP::Float t)"""
5185 return _IMP_atom.Charged_set_charge(self, t)
5188 def get_is_setup(*args):
5190 get_is_setup(_ParticleAdaptor p) -> bool
5191 get_is_setup(Model m, ParticleIndex pi) -> bool
5193 return _IMP_atom.Charged_get_is_setup(*args)
5195 get_is_setup = staticmethod(get_is_setup)
5197 def get_charge_key():
5198 """get_charge_key() -> FloatKey"""
5199 return _IMP_atom.Charged_get_charge_key()
5201 get_charge_key = staticmethod(get_charge_key)
5203 def add_attribute(self, *args):
5205 add_attribute(Charged self, FloatKey k, IMP::Float v, bool opt)
5206 add_attribute(Charged self, FloatKey a0, IMP::Float a1)
5207 add_attribute(Charged self, IntKey a0, IMP::Int a1)
5208 add_attribute(Charged self, FloatsKey a0, IMP::Floats a1)
5209 add_attribute(Charged self, IntsKey a0, IMP::Ints a1)
5210 add_attribute(Charged self, StringKey a0, IMP::String a1)
5211 add_attribute(Charged self, ParticleIndexKey a0, Particle a1)
5212 add_attribute(Charged self, ObjectKey a0, Object a1)
5214 return _IMP_atom.Charged_add_attribute(self, *args)
5217 def get_value(self, *args):
5219 get_value(Charged self, FloatKey a0) -> IMP::Float
5220 get_value(Charged self, IntKey a0) -> IMP::Int
5221 get_value(Charged self, FloatsKey a0) -> IMP::Floats
5222 get_value(Charged self, IntsKey a0) -> IMP::Ints
5223 get_value(Charged self, StringKey a0) -> IMP::String
5224 get_value(Charged self, ParticleIndexKey a0) -> Particle
5225 get_value(Charged self, ObjectKey a0) -> Object
5227 return _IMP_atom.Charged_get_value(self, *args)
5230 def set_value(self, *args):
5232 set_value(Charged self, FloatKey a0, IMP::Float a1)
5233 set_value(Charged self, IntKey a0, IMP::Int a1)
5234 set_value(Charged self, FloatsKey a0, IMP::Floats a1)
5235 set_value(Charged self, IntsKey a0, IMP::Ints a1)
5236 set_value(Charged self, StringKey a0, IMP::String a1)
5237 set_value(Charged self, ParticleIndexKey a0, Particle a1)
5238 set_value(Charged self, ObjectKey a0, Object a1)
5240 return _IMP_atom.Charged_set_value(self, *args)
5243 def remove_attribute(self, *args):
5245 remove_attribute(Charged self, FloatKey a0)
5246 remove_attribute(Charged self, IntKey a0)
5247 remove_attribute(Charged self, FloatsKey a0)
5248 remove_attribute(Charged self, IntsKey a0)
5249 remove_attribute(Charged self, StringKey a0)
5250 remove_attribute(Charged self, ParticleIndexKey a0)
5251 remove_attribute(Charged self, ObjectKey a0)
5253 return _IMP_atom.Charged_remove_attribute(self, *args)
5256 def has_attribute(self, *args):
5258 has_attribute(Charged self, FloatKey a0) -> bool
5259 has_attribute(Charged self, IntKey a0) -> bool
5260 has_attribute(Charged self, FloatsKey a0) -> bool
5261 has_attribute(Charged self, IntsKey a0) -> bool
5262 has_attribute(Charged self, StringKey a0) -> bool
5263 has_attribute(Charged self, ParticleIndexKey a0) -> bool
5264 has_attribute(Charged self, ObjectKey a0) -> bool
5266 return _IMP_atom.Charged_has_attribute(self, *args)
5269 def get_derivative(self, a0):
5270 """get_derivative(Charged self, FloatKey a0) -> double"""
5271 return _IMP_atom.Charged_get_derivative(self, a0)
5275 """get_name(Charged self) -> std::string"""
5276 return _IMP_atom.Charged_get_name(self)
5279 def clear_caches(self):
5280 """clear_caches(Charged self)"""
5281 return _IMP_atom.Charged_clear_caches(self)
5284 def set_name(self, a0):
5285 """set_name(Charged self, std::string a0)"""
5286 return _IMP_atom.Charged_set_name(self, a0)
5290 """set_check_level(Charged self, IMP::CheckLevel a0)"""
5291 return _IMP_atom.Charged_set_check_level(self, a0)
5294 def add_to_derivative(self, a0, a1, a2):
5295 """add_to_derivative(Charged self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5296 return _IMP_atom.Charged_add_to_derivative(self, a0, a1, a2)
5299 def set_is_optimized(self, a0, a1):
5300 """set_is_optimized(Charged self, FloatKey a0, bool a1)"""
5301 return _IMP_atom.Charged_set_is_optimized(self, a0, a1)
5304 def get_is_optimized(self, a0):
5305 """get_is_optimized(Charged self, FloatKey a0) -> bool"""
5306 return _IMP_atom.Charged_get_is_optimized(self, a0)
5310 """get_check_level(Charged self) -> IMP::CheckLevel"""
5311 return _IMP_atom.Charged_get_check_level(self)
5314 def __eq__(self, *args):
5316 __eq__(Charged self, Charged o) -> bool
5317 __eq__(Charged self, Particle d) -> bool
5319 return _IMP_atom.Charged___eq__(self, *args)
5322 def __ne__(self, *args):
5324 __ne__(Charged self, Charged o) -> bool
5325 __ne__(Charged self, Particle d) -> bool
5327 return _IMP_atom.Charged___ne__(self, *args)
5330 def __le__(self, *args):
5332 __le__(Charged self, Charged o) -> bool
5333 __le__(Charged self, Particle d) -> bool
5335 return _IMP_atom.Charged___le__(self, *args)
5338 def __lt__(self, *args):
5340 __lt__(Charged self, Charged o) -> bool
5341 __lt__(Charged self, Particle d) -> bool
5343 return _IMP_atom.Charged___lt__(self, *args)
5346 def __ge__(self, *args):
5348 __ge__(Charged self, Charged o) -> bool
5349 __ge__(Charged self, Particle d) -> bool
5351 return _IMP_atom.Charged___ge__(self, *args)
5354 def __gt__(self, *args):
5356 __gt__(Charged self, Charged o) -> bool
5357 __gt__(Charged self, Particle d) -> bool
5359 return _IMP_atom.Charged___gt__(self, *args)
5363 """__hash__(Charged self) -> std::size_t"""
5364 return _IMP_atom.Charged___hash__(self)
5368 """__str__(Charged self) -> std::string"""
5369 return _IMP_atom.Charged___str__(self)
5373 """__repr__(Charged self) -> std::string"""
5374 return _IMP_atom.Charged___repr__(self)
5376 __swig_destroy__ = _IMP_atom.delete_Charged
5377 __del__ =
lambda self:
None
5378 Charged_swigregister = _IMP_atom.Charged_swigregister
5379 Charged_swigregister(Charged)
5381 def Charged_setup_particle(*args):
5383 setup_particle(Model m, ParticleIndex pi, IMP::Float charge) -> Charged
5384 setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
5385 setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
5386 Charged_setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
5388 return _IMP_atom.Charged_setup_particle(*args)
5390 def Charged_get_is_setup(*args):
5392 get_is_setup(_ParticleAdaptor p) -> bool
5393 Charged_get_is_setup(Model m, ParticleIndex pi) -> bool
5395 return _IMP_atom.Charged_get_is_setup(*args)
5397 def Charged_get_charge_key():
5398 """Charged_get_charge_key() -> FloatKey"""
5399 return _IMP_atom.Charged_get_charge_key()
5402 """Proxy of C++ IMP::atom::CoulombPairScore class"""
5403 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5405 def __init__(self, f):
5406 """__init__(IMP::atom::CoulombPairScore self, SmoothingFunction f) -> CoulombPairScore"""
5407 this = _IMP_atom.new_CoulombPairScore(f)
5409 self.this.append(this)
5413 def set_relative_dielectric(self, relative_dielectric):
5414 """set_relative_dielectric(CoulombPairScore self, double relative_dielectric)"""
5415 return _IMP_atom.CoulombPairScore_set_relative_dielectric(self, relative_dielectric)
5418 def get_relative_dielectric(self):
5419 """get_relative_dielectric(CoulombPairScore self) -> double"""
5420 return _IMP_atom.CoulombPairScore_get_relative_dielectric(self)
5423 def do_get_inputs(self, m, pis):
5424 """do_get_inputs(CoulombPairScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
5425 return _IMP_atom.CoulombPairScore_do_get_inputs(self, m, pis)
5428 def get_version_info(self):
5429 """get_version_info(CoulombPairScore self) -> VersionInfo"""
5430 return _IMP_atom.CoulombPairScore_get_version_info(self)
5434 """__str__(CoulombPairScore self) -> std::string"""
5435 return _IMP_atom.CoulombPairScore___str__(self)
5439 """__repr__(CoulombPairScore self) -> std::string"""
5440 return _IMP_atom.CoulombPairScore___repr__(self)
5445 return _object_cast_to_CoulombPairScore(o)
5447 CoulombPairScore_swigregister = _IMP_atom.CoulombPairScore_swigregister
5448 CoulombPairScore_swigregister(CoulombPairScore)
5450 class Domain(Hierarchy):
5451 """Proxy of C++ IMP::atom::Domain class"""
5452 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5454 def set_index_range(self, ir):
5455 """set_index_range(Domain self, IMP::IntRange ir)"""
5456 return _IMP_atom.Domain_set_index_range(self, ir)
5459 def get_index_range(self):
5460 """get_index_range(Domain self) -> IMP::IntRange"""
5461 return _IMP_atom.Domain_get_index_range(self)
5464 def __init__(self, *args):
5466 __init__(IMP::atom::Domain self) -> Domain
5467 __init__(IMP::atom::Domain self, Model m, ParticleIndex id) -> Domain
5468 __init__(IMP::atom::Domain self, _ParticleAdaptor d) -> Domain
5470 this = _IMP_atom.new_Domain(*args)
5472 self.this.append(this)
5476 def get_is_setup(*args):
5478 get_is_setup(Model m, ParticleIndex pi) -> bool
5479 get_is_setup(_ParticleAdaptor p) -> bool
5481 return _IMP_atom.Domain_get_is_setup(*args)
5483 get_is_setup = staticmethod(get_is_setup)
5485 def show(self, *args):
5487 show(Domain self, _ostream out)
5490 return _IMP_atom.Domain_show(self, *args)
5493 def setup_particle(*args):
5495 setup_particle(Model m, ParticleIndex pi, Domain other) -> Domain
5496 setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
5497 setup_particle(Model m, ParticleIndex pi, IMP::IntRange residues) -> Domain
5498 setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
5500 return _IMP_atom.Domain_setup_particle(*args)
5502 setup_particle = staticmethod(setup_particle)
5504 def add_attribute(self, *args):
5506 add_attribute(Domain self, FloatKey k, IMP::Float v, bool opt)
5507 add_attribute(Domain self, FloatKey a0, IMP::Float a1)
5508 add_attribute(Domain self, IntKey a0, IMP::Int a1)
5509 add_attribute(Domain self, FloatsKey a0, IMP::Floats a1)
5510 add_attribute(Domain self, IntsKey a0, IMP::Ints a1)
5511 add_attribute(Domain self, StringKey a0, IMP::String a1)
5512 add_attribute(Domain self, ParticleIndexKey a0, Particle a1)
5513 add_attribute(Domain self, ObjectKey a0, Object a1)
5515 return _IMP_atom.Domain_add_attribute(self, *args)
5518 def get_value(self, *args):
5520 get_value(Domain self, FloatKey a0) -> IMP::Float
5521 get_value(Domain self, IntKey a0) -> IMP::Int
5522 get_value(Domain self, FloatsKey a0) -> IMP::Floats
5523 get_value(Domain self, IntsKey a0) -> IMP::Ints
5524 get_value(Domain self, StringKey a0) -> IMP::String
5525 get_value(Domain self, ParticleIndexKey a0) -> Particle
5526 get_value(Domain self, ObjectKey a0) -> Object
5528 return _IMP_atom.Domain_get_value(self, *args)
5531 def set_value(self, *args):
5533 set_value(Domain self, FloatKey a0, IMP::Float a1)
5534 set_value(Domain self, IntKey a0, IMP::Int a1)
5535 set_value(Domain self, FloatsKey a0, IMP::Floats a1)
5536 set_value(Domain self, IntsKey a0, IMP::Ints a1)
5537 set_value(Domain self, StringKey a0, IMP::String a1)
5538 set_value(Domain self, ParticleIndexKey a0, Particle a1)
5539 set_value(Domain self, ObjectKey a0, Object a1)
5541 return _IMP_atom.Domain_set_value(self, *args)
5544 def remove_attribute(self, *args):
5546 remove_attribute(Domain self, FloatKey a0)
5547 remove_attribute(Domain self, IntKey a0)
5548 remove_attribute(Domain self, FloatsKey a0)
5549 remove_attribute(Domain self, IntsKey a0)
5550 remove_attribute(Domain self, StringKey a0)
5551 remove_attribute(Domain self, ParticleIndexKey a0)
5552 remove_attribute(Domain self, ObjectKey a0)
5554 return _IMP_atom.Domain_remove_attribute(self, *args)
5557 def has_attribute(self, *args):
5559 has_attribute(Domain self, FloatKey a0) -> bool
5560 has_attribute(Domain self, IntKey a0) -> bool
5561 has_attribute(Domain self, FloatsKey a0) -> bool
5562 has_attribute(Domain self, IntsKey a0) -> bool
5563 has_attribute(Domain self, StringKey a0) -> bool
5564 has_attribute(Domain self, ParticleIndexKey a0) -> bool
5565 has_attribute(Domain self, ObjectKey a0) -> bool
5567 return _IMP_atom.Domain_has_attribute(self, *args)
5570 def get_derivative(self, a0):
5571 """get_derivative(Domain self, FloatKey a0) -> double"""
5572 return _IMP_atom.Domain_get_derivative(self, a0)
5576 """get_name(Domain self) -> std::string"""
5577 return _IMP_atom.Domain_get_name(self)
5580 def clear_caches(self):
5581 """clear_caches(Domain self)"""
5582 return _IMP_atom.Domain_clear_caches(self)
5585 def set_name(self, a0):
5586 """set_name(Domain self, std::string a0)"""
5587 return _IMP_atom.Domain_set_name(self, a0)
5591 """set_check_level(Domain self, IMP::CheckLevel a0)"""
5592 return _IMP_atom.Domain_set_check_level(self, a0)
5595 def add_to_derivative(self, a0, a1, a2):
5596 """add_to_derivative(Domain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5597 return _IMP_atom.Domain_add_to_derivative(self, a0, a1, a2)
5600 def set_is_optimized(self, a0, a1):
5601 """set_is_optimized(Domain self, FloatKey a0, bool a1)"""
5602 return _IMP_atom.Domain_set_is_optimized(self, a0, a1)
5605 def get_is_optimized(self, a0):
5606 """get_is_optimized(Domain self, FloatKey a0) -> bool"""
5607 return _IMP_atom.Domain_get_is_optimized(self, a0)
5611 """get_check_level(Domain self) -> IMP::CheckLevel"""
5612 return _IMP_atom.Domain_get_check_level(self)
5615 def __eq__(self, *args):
5617 __eq__(Domain self, Domain o) -> bool
5618 __eq__(Domain self, Particle d) -> bool
5620 return _IMP_atom.Domain___eq__(self, *args)
5623 def __ne__(self, *args):
5625 __ne__(Domain self, Domain o) -> bool
5626 __ne__(Domain self, Particle d) -> bool
5628 return _IMP_atom.Domain___ne__(self, *args)
5631 def __le__(self, *args):
5633 __le__(Domain self, Domain o) -> bool
5634 __le__(Domain self, Particle d) -> bool
5636 return _IMP_atom.Domain___le__(self, *args)
5639 def __lt__(self, *args):
5641 __lt__(Domain self, Domain o) -> bool
5642 __lt__(Domain self, Particle d) -> bool
5644 return _IMP_atom.Domain___lt__(self, *args)
5647 def __ge__(self, *args):
5649 __ge__(Domain self, Domain o) -> bool
5650 __ge__(Domain self, Particle d) -> bool
5652 return _IMP_atom.Domain___ge__(self, *args)
5655 def __gt__(self, *args):
5657 __gt__(Domain self, Domain o) -> bool
5658 __gt__(Domain self, Particle d) -> bool
5660 return _IMP_atom.Domain___gt__(self, *args)
5664 """__hash__(Domain self) -> std::size_t"""
5665 return _IMP_atom.Domain___hash__(self)
5669 """__str__(Domain self) -> std::string"""
5670 return _IMP_atom.Domain___str__(self)
5674 """__repr__(Domain self) -> std::string"""
5675 return _IMP_atom.Domain___repr__(self)
5677 __swig_destroy__ = _IMP_atom.delete_Domain
5678 __del__ =
lambda self:
None
5679 Domain_swigregister = _IMP_atom.Domain_swigregister
5680 Domain_swigregister(Domain)
5682 def Domain_get_is_setup(*args):
5684 get_is_setup(Model m, ParticleIndex pi) -> bool
5685 Domain_get_is_setup(_ParticleAdaptor p) -> bool
5687 return _IMP_atom.Domain_get_is_setup(*args)
5689 def Domain_setup_particle(*args):
5691 setup_particle(Model m, ParticleIndex pi, Domain other) -> Domain
5692 setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
5693 setup_particle(Model m, ParticleIndex pi, IMP::IntRange residues) -> Domain
5694 Domain_setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
5696 return _IMP_atom.Domain_setup_particle(*args)
5699 """Proxy of C++ IMP::atom::LennardJones class"""
5700 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5702 def __init__(self, *args):
5704 __init__(IMP::atom::LennardJones self) -> LennardJones
5705 __init__(IMP::atom::LennardJones self, Model m, ParticleIndex id) -> LennardJones
5706 __init__(IMP::atom::LennardJones self, _ParticleAdaptor d) -> LennardJones
5708 this = _IMP_atom.new_LennardJones(*args)
5710 self.this.append(this)
5714 def show(self, *args):
5716 show(LennardJones self, _ostream out)
5717 show(LennardJones self)
5719 return _IMP_atom.LennardJones_show(self, *args)
5722 def setup_particle(*args):
5724 setup_particle(Model m, ParticleIndex pi) -> LennardJones
5725 setup_particle(_ParticleAdaptor decorator) -> LennardJones
5726 setup_particle(Model m, ParticleIndex pi, IMP::Float well_depth) -> LennardJones
5727 setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
5729 return _IMP_atom.LennardJones_setup_particle(*args)
5731 setup_particle = staticmethod(setup_particle)
5733 def get_well_depth(self):
5734 """get_well_depth(LennardJones self) -> IMP::Float"""
5735 return _IMP_atom.LennardJones_get_well_depth(self)
5738 def set_well_depth(self, well_depth):
5739 """set_well_depth(LennardJones self, IMP::Float well_depth)"""
5740 return _IMP_atom.LennardJones_set_well_depth(self, well_depth)
5743 def get_is_setup(*args):
5745 get_is_setup(_ParticleAdaptor p) -> bool
5746 get_is_setup(Model m, ParticleIndex pi) -> bool
5748 return _IMP_atom.LennardJones_get_is_setup(*args)
5750 get_is_setup = staticmethod(get_is_setup)
5752 def get_well_depth_key():
5753 """get_well_depth_key() -> FloatKey"""
5754 return _IMP_atom.LennardJones_get_well_depth_key()
5756 get_well_depth_key = staticmethod(get_well_depth_key)
5758 def add_attribute(self, *args):
5760 add_attribute(LennardJones self, FloatKey k, IMP::Float v, bool opt)
5761 add_attribute(LennardJones self, FloatKey a0, IMP::Float a1)
5762 add_attribute(LennardJones self, IntKey a0, IMP::Int a1)
5763 add_attribute(LennardJones self, FloatsKey a0, IMP::Floats a1)
5764 add_attribute(LennardJones self, IntsKey a0, IMP::Ints a1)
5765 add_attribute(LennardJones self, StringKey a0, IMP::String a1)
5766 add_attribute(LennardJones self, ParticleIndexKey a0, Particle a1)
5767 add_attribute(LennardJones self, ObjectKey a0, Object a1)
5769 return _IMP_atom.LennardJones_add_attribute(self, *args)
5772 def get_value(self, *args):
5774 get_value(LennardJones self, FloatKey a0) -> IMP::Float
5775 get_value(LennardJones self, IntKey a0) -> IMP::Int
5776 get_value(LennardJones self, FloatsKey a0) -> IMP::Floats
5777 get_value(LennardJones self, IntsKey a0) -> IMP::Ints
5778 get_value(LennardJones self, StringKey a0) -> IMP::String
5779 get_value(LennardJones self, ParticleIndexKey a0) -> Particle
5780 get_value(LennardJones self, ObjectKey a0) -> Object
5782 return _IMP_atom.LennardJones_get_value(self, *args)
5785 def set_value(self, *args):
5787 set_value(LennardJones self, FloatKey a0, IMP::Float a1)
5788 set_value(LennardJones self, IntKey a0, IMP::Int a1)
5789 set_value(LennardJones self, FloatsKey a0, IMP::Floats a1)
5790 set_value(LennardJones self, IntsKey a0, IMP::Ints a1)
5791 set_value(LennardJones self, StringKey a0, IMP::String a1)
5792 set_value(LennardJones self, ParticleIndexKey a0, Particle a1)
5793 set_value(LennardJones self, ObjectKey a0, Object a1)
5795 return _IMP_atom.LennardJones_set_value(self, *args)
5798 def remove_attribute(self, *args):
5800 remove_attribute(LennardJones self, FloatKey a0)
5801 remove_attribute(LennardJones self, IntKey a0)
5802 remove_attribute(LennardJones self, FloatsKey a0)
5803 remove_attribute(LennardJones self, IntsKey a0)
5804 remove_attribute(LennardJones self, StringKey a0)
5805 remove_attribute(LennardJones self, ParticleIndexKey a0)
5806 remove_attribute(LennardJones self, ObjectKey a0)
5808 return _IMP_atom.LennardJones_remove_attribute(self, *args)
5811 def has_attribute(self, *args):
5813 has_attribute(LennardJones self, FloatKey a0) -> bool
5814 has_attribute(LennardJones self, IntKey a0) -> bool
5815 has_attribute(LennardJones self, FloatsKey a0) -> bool
5816 has_attribute(LennardJones self, IntsKey a0) -> bool
5817 has_attribute(LennardJones self, StringKey a0) -> bool
5818 has_attribute(LennardJones self, ParticleIndexKey a0) -> bool
5819 has_attribute(LennardJones self, ObjectKey a0) -> bool
5821 return _IMP_atom.LennardJones_has_attribute(self, *args)
5824 def get_derivative(self, a0):
5825 """get_derivative(LennardJones self, FloatKey a0) -> double"""
5826 return _IMP_atom.LennardJones_get_derivative(self, a0)
5830 """get_name(LennardJones self) -> std::string"""
5831 return _IMP_atom.LennardJones_get_name(self)
5834 def clear_caches(self):
5835 """clear_caches(LennardJones self)"""
5836 return _IMP_atom.LennardJones_clear_caches(self)
5839 def set_name(self, a0):
5840 """set_name(LennardJones self, std::string a0)"""
5841 return _IMP_atom.LennardJones_set_name(self, a0)
5845 """set_check_level(LennardJones self, IMP::CheckLevel a0)"""
5846 return _IMP_atom.LennardJones_set_check_level(self, a0)
5849 def add_to_derivative(self, a0, a1, a2):
5850 """add_to_derivative(LennardJones self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5851 return _IMP_atom.LennardJones_add_to_derivative(self, a0, a1, a2)
5854 def set_is_optimized(self, a0, a1):
5855 """set_is_optimized(LennardJones self, FloatKey a0, bool a1)"""
5856 return _IMP_atom.LennardJones_set_is_optimized(self, a0, a1)
5859 def get_is_optimized(self, a0):
5860 """get_is_optimized(LennardJones self, FloatKey a0) -> bool"""
5861 return _IMP_atom.LennardJones_get_is_optimized(self, a0)
5865 """get_check_level(LennardJones self) -> IMP::CheckLevel"""
5866 return _IMP_atom.LennardJones_get_check_level(self)
5869 def __eq__(self, *args):
5871 __eq__(LennardJones self, LennardJones o) -> bool
5872 __eq__(LennardJones self, Particle d) -> bool
5874 return _IMP_atom.LennardJones___eq__(self, *args)
5877 def __ne__(self, *args):
5879 __ne__(LennardJones self, LennardJones o) -> bool
5880 __ne__(LennardJones self, Particle d) -> bool
5882 return _IMP_atom.LennardJones___ne__(self, *args)
5885 def __le__(self, *args):
5887 __le__(LennardJones self, LennardJones o) -> bool
5888 __le__(LennardJones self, Particle d) -> bool
5890 return _IMP_atom.LennardJones___le__(self, *args)
5893 def __lt__(self, *args):
5895 __lt__(LennardJones self, LennardJones o) -> bool
5896 __lt__(LennardJones self, Particle d) -> bool
5898 return _IMP_atom.LennardJones___lt__(self, *args)
5901 def __ge__(self, *args):
5903 __ge__(LennardJones self, LennardJones o) -> bool
5904 __ge__(LennardJones self, Particle d) -> bool
5906 return _IMP_atom.LennardJones___ge__(self, *args)
5909 def __gt__(self, *args):
5911 __gt__(LennardJones self, LennardJones o) -> bool
5912 __gt__(LennardJones self, Particle d) -> bool
5914 return _IMP_atom.LennardJones___gt__(self, *args)
5918 """__hash__(LennardJones self) -> std::size_t"""
5919 return _IMP_atom.LennardJones___hash__(self)
5923 """__str__(LennardJones self) -> std::string"""
5924 return _IMP_atom.LennardJones___str__(self)
5928 """__repr__(LennardJones self) -> std::string"""
5929 return _IMP_atom.LennardJones___repr__(self)
5931 __swig_destroy__ = _IMP_atom.delete_LennardJones
5932 __del__ =
lambda self:
None
5933 LennardJones_swigregister = _IMP_atom.LennardJones_swigregister
5934 LennardJones_swigregister(LennardJones)
5936 def LennardJones_setup_particle(*args):
5938 setup_particle(Model m, ParticleIndex pi) -> LennardJones
5939 setup_particle(_ParticleAdaptor decorator) -> LennardJones
5940 setup_particle(Model m, ParticleIndex pi, IMP::Float well_depth) -> LennardJones
5941 LennardJones_setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
5943 return _IMP_atom.LennardJones_setup_particle(*args)
5945 def LennardJones_get_is_setup(*args):
5947 get_is_setup(_ParticleAdaptor p) -> bool
5948 LennardJones_get_is_setup(Model m, ParticleIndex pi) -> bool
5950 return _IMP_atom.LennardJones_get_is_setup(*args)
5952 def LennardJones_get_well_depth_key():
5953 """LennardJones_get_well_depth_key() -> FloatKey"""
5954 return _IMP_atom.LennardJones_get_well_depth_key()
5957 """Proxy of C++ IMP::atom::LennardJonesPairScore class"""
5958 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5960 def __init__(self, f):
5961 """__init__(IMP::atom::LennardJonesPairScore self, SmoothingFunction f) -> LennardJonesPairScore"""
5962 this = _IMP_atom.new_LennardJonesPairScore(f)
5964 self.this.append(this)
5968 def set_repulsive_weight(self, repulsive_weight):
5969 """set_repulsive_weight(LennardJonesPairScore self, double repulsive_weight)"""
5970 return _IMP_atom.LennardJonesPairScore_set_repulsive_weight(self, repulsive_weight)
5973 def get_repulsive_weight(self):
5974 """get_repulsive_weight(LennardJonesPairScore self) -> double"""
5975 return _IMP_atom.LennardJonesPairScore_get_repulsive_weight(self)
5978 def set_attractive_weight(self, attractive_weight):
5979 """set_attractive_weight(LennardJonesPairScore self, double attractive_weight)"""
5980 return _IMP_atom.LennardJonesPairScore_set_attractive_weight(self, attractive_weight)
5983 def get_attractive_weight(self):
5984 """get_attractive_weight(LennardJonesPairScore self) -> double"""
5985 return _IMP_atom.LennardJonesPairScore_get_attractive_weight(self)
5988 def do_get_inputs(self, m, pis):
5989 """do_get_inputs(LennardJonesPairScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
5990 return _IMP_atom.LennardJonesPairScore_do_get_inputs(self, m, pis)
5993 def get_version_info(self):
5994 """get_version_info(LennardJonesPairScore self) -> VersionInfo"""
5995 return _IMP_atom.LennardJonesPairScore_get_version_info(self)
5999 """__str__(LennardJonesPairScore self) -> std::string"""
6000 return _IMP_atom.LennardJonesPairScore___str__(self)
6004 """__repr__(LennardJonesPairScore self) -> std::string"""
6005 return _IMP_atom.LennardJonesPairScore___repr__(self)
6010 return _object_cast_to_LennardJonesPairScore(o)
6012 LennardJonesPairScore_swigregister = _IMP_atom.LennardJonesPairScore_swigregister
6013 LennardJonesPairScore_swigregister(LennardJonesPairScore)
6016 """Proxy of C++ IMP::atom::LinearVelocity class"""
6017 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6019 def __init__(self, *args):
6021 __init__(IMP::atom::LinearVelocity self) -> LinearVelocity
6022 __init__(IMP::atom::LinearVelocity self, Model m, ParticleIndex id) -> LinearVelocity
6023 __init__(IMP::atom::LinearVelocity self, _ParticleAdaptor d) -> LinearVelocity
6025 this = _IMP_atom.new_LinearVelocity(*args)
6027 self.this.append(this)
6031 def get_is_setup(*args):
6033 get_is_setup(Model m, ParticleIndex pi) -> bool
6034 get_is_setup(_ParticleAdaptor p) -> bool
6036 return _IMP_atom.LinearVelocity_get_is_setup(*args)
6038 get_is_setup = staticmethod(get_is_setup)
6040 def show(self, *args):
6042 show(LinearVelocity self, _ostream out)
6043 show(LinearVelocity self)
6045 return _IMP_atom.LinearVelocity_show(self, *args)
6048 def setup_particle(*args):
6050 setup_particle(Model m, ParticleIndex pi) -> LinearVelocity
6051 setup_particle(_ParticleAdaptor decorator) -> LinearVelocity
6052 setup_particle(Model m, ParticleIndex pi, Vector3D v) -> LinearVelocity
6053 setup_particle(_ParticleAdaptor decorator, Vector3D v) -> LinearVelocity
6055 return _IMP_atom.LinearVelocity_setup_particle(*args)
6057 setup_particle = staticmethod(setup_particle)
6059 def set_velocity(self, v):
6060 """set_velocity(LinearVelocity self, Vector3D v)"""
6061 return _IMP_atom.LinearVelocity_set_velocity(self, v)
6064 def get_velocity(self):
6065 """get_velocity(LinearVelocity self) -> Vector3D"""
6066 return _IMP_atom.LinearVelocity_get_velocity(self)
6069 def add_attribute(self, *args):
6071 add_attribute(LinearVelocity self, FloatKey k, IMP::Float v, bool opt)
6072 add_attribute(LinearVelocity self, FloatKey a0, IMP::Float a1)
6073 add_attribute(LinearVelocity self, IntKey a0, IMP::Int a1)
6074 add_attribute(LinearVelocity self, FloatsKey a0, IMP::Floats a1)
6075 add_attribute(LinearVelocity self, IntsKey a0, IMP::Ints a1)
6076 add_attribute(LinearVelocity self, StringKey a0, IMP::String a1)
6077 add_attribute(LinearVelocity self, ParticleIndexKey a0, Particle a1)
6078 add_attribute(LinearVelocity self, ObjectKey a0, Object a1)
6080 return _IMP_atom.LinearVelocity_add_attribute(self, *args)
6083 def get_value(self, *args):
6085 get_value(LinearVelocity self, FloatKey a0) -> IMP::Float
6086 get_value(LinearVelocity self, IntKey a0) -> IMP::Int
6087 get_value(LinearVelocity self, FloatsKey a0) -> IMP::Floats
6088 get_value(LinearVelocity self, IntsKey a0) -> IMP::Ints
6089 get_value(LinearVelocity self, StringKey a0) -> IMP::String
6090 get_value(LinearVelocity self, ParticleIndexKey a0) -> Particle
6091 get_value(LinearVelocity self, ObjectKey a0) -> Object
6093 return _IMP_atom.LinearVelocity_get_value(self, *args)
6096 def set_value(self, *args):
6098 set_value(LinearVelocity self, FloatKey a0, IMP::Float a1)
6099 set_value(LinearVelocity self, IntKey a0, IMP::Int a1)
6100 set_value(LinearVelocity self, FloatsKey a0, IMP::Floats a1)
6101 set_value(LinearVelocity self, IntsKey a0, IMP::Ints a1)
6102 set_value(LinearVelocity self, StringKey a0, IMP::String a1)
6103 set_value(LinearVelocity self, ParticleIndexKey a0, Particle a1)
6104 set_value(LinearVelocity self, ObjectKey a0, Object a1)
6106 return _IMP_atom.LinearVelocity_set_value(self, *args)
6109 def remove_attribute(self, *args):
6111 remove_attribute(LinearVelocity self, FloatKey a0)
6112 remove_attribute(LinearVelocity self, IntKey a0)
6113 remove_attribute(LinearVelocity self, FloatsKey a0)
6114 remove_attribute(LinearVelocity self, IntsKey a0)
6115 remove_attribute(LinearVelocity self, StringKey a0)
6116 remove_attribute(LinearVelocity self, ParticleIndexKey a0)
6117 remove_attribute(LinearVelocity self, ObjectKey a0)
6119 return _IMP_atom.LinearVelocity_remove_attribute(self, *args)
6122 def has_attribute(self, *args):
6124 has_attribute(LinearVelocity self, FloatKey a0) -> bool
6125 has_attribute(LinearVelocity self, IntKey a0) -> bool
6126 has_attribute(LinearVelocity self, FloatsKey a0) -> bool
6127 has_attribute(LinearVelocity self, IntsKey a0) -> bool
6128 has_attribute(LinearVelocity self, StringKey a0) -> bool
6129 has_attribute(LinearVelocity self, ParticleIndexKey a0) -> bool
6130 has_attribute(LinearVelocity self, ObjectKey a0) -> bool
6132 return _IMP_atom.LinearVelocity_has_attribute(self, *args)
6135 def get_derivative(self, a0):
6136 """get_derivative(LinearVelocity self, FloatKey a0) -> double"""
6137 return _IMP_atom.LinearVelocity_get_derivative(self, a0)
6141 """get_name(LinearVelocity self) -> std::string"""
6142 return _IMP_atom.LinearVelocity_get_name(self)
6145 def clear_caches(self):
6146 """clear_caches(LinearVelocity self)"""
6147 return _IMP_atom.LinearVelocity_clear_caches(self)
6150 def set_name(self, a0):
6151 """set_name(LinearVelocity self, std::string a0)"""
6152 return _IMP_atom.LinearVelocity_set_name(self, a0)
6156 """set_check_level(LinearVelocity self, IMP::CheckLevel a0)"""
6157 return _IMP_atom.LinearVelocity_set_check_level(self, a0)
6160 def add_to_derivative(self, a0, a1, a2):
6161 """add_to_derivative(LinearVelocity self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6162 return _IMP_atom.LinearVelocity_add_to_derivative(self, a0, a1, a2)
6165 def set_is_optimized(self, a0, a1):
6166 """set_is_optimized(LinearVelocity self, FloatKey a0, bool a1)"""
6167 return _IMP_atom.LinearVelocity_set_is_optimized(self, a0, a1)
6170 def get_is_optimized(self, a0):
6171 """get_is_optimized(LinearVelocity self, FloatKey a0) -> bool"""
6172 return _IMP_atom.LinearVelocity_get_is_optimized(self, a0)
6176 """get_check_level(LinearVelocity self) -> IMP::CheckLevel"""
6177 return _IMP_atom.LinearVelocity_get_check_level(self)
6180 def __eq__(self, *args):
6182 __eq__(LinearVelocity self, LinearVelocity o) -> bool
6183 __eq__(LinearVelocity self, Particle d) -> bool
6185 return _IMP_atom.LinearVelocity___eq__(self, *args)
6188 def __ne__(self, *args):
6190 __ne__(LinearVelocity self, LinearVelocity o) -> bool
6191 __ne__(LinearVelocity self, Particle d) -> bool
6193 return _IMP_atom.LinearVelocity___ne__(self, *args)
6196 def __le__(self, *args):
6198 __le__(LinearVelocity self, LinearVelocity o) -> bool
6199 __le__(LinearVelocity self, Particle d) -> bool
6201 return _IMP_atom.LinearVelocity___le__(self, *args)
6204 def __lt__(self, *args):
6206 __lt__(LinearVelocity self, LinearVelocity o) -> bool
6207 __lt__(LinearVelocity self, Particle d) -> bool
6209 return _IMP_atom.LinearVelocity___lt__(self, *args)
6212 def __ge__(self, *args):
6214 __ge__(LinearVelocity self, LinearVelocity o) -> bool
6215 __ge__(LinearVelocity self, Particle d) -> bool
6217 return _IMP_atom.LinearVelocity___ge__(self, *args)
6220 def __gt__(self, *args):
6222 __gt__(LinearVelocity self, LinearVelocity o) -> bool
6223 __gt__(LinearVelocity self, Particle d) -> bool
6225 return _IMP_atom.LinearVelocity___gt__(self, *args)
6229 """__hash__(LinearVelocity self) -> std::size_t"""
6230 return _IMP_atom.LinearVelocity___hash__(self)
6234 """__str__(LinearVelocity self) -> std::string"""
6235 return _IMP_atom.LinearVelocity___str__(self)
6239 """__repr__(LinearVelocity self) -> std::string"""
6240 return _IMP_atom.LinearVelocity___repr__(self)
6242 __swig_destroy__ = _IMP_atom.delete_LinearVelocity
6243 __del__ =
lambda self:
None
6244 LinearVelocity_swigregister = _IMP_atom.LinearVelocity_swigregister
6245 LinearVelocity_swigregister(LinearVelocity)
6247 def LinearVelocity_get_is_setup(*args):
6249 get_is_setup(Model m, ParticleIndex pi) -> bool
6250 LinearVelocity_get_is_setup(_ParticleAdaptor p) -> bool
6252 return _IMP_atom.LinearVelocity_get_is_setup(*args)
6254 def LinearVelocity_setup_particle(*args):
6256 setup_particle(Model m, ParticleIndex pi) -> LinearVelocity
6257 setup_particle(_ParticleAdaptor decorator) -> LinearVelocity
6258 setup_particle(Model m, ParticleIndex pi, Vector3D v) -> LinearVelocity
6259 LinearVelocity_setup_particle(_ParticleAdaptor decorator, Vector3D v) -> LinearVelocity
6261 return _IMP_atom.LinearVelocity_setup_particle(*args)
6264 """Proxy of C++ IMP::atom::AngularVelocity class"""
6265 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6267 def __init__(self, *args):
6269 __init__(IMP::atom::AngularVelocity self) -> AngularVelocity
6270 __init__(IMP::atom::AngularVelocity self, Model m, ParticleIndex id) -> AngularVelocity
6271 __init__(IMP::atom::AngularVelocity self, _ParticleAdaptor d) -> AngularVelocity
6273 this = _IMP_atom.new_AngularVelocity(*args)
6275 self.this.append(this)
6279 def get_is_setup(*args):
6281 get_is_setup(Model m, ParticleIndex pi) -> bool
6282 get_is_setup(_ParticleAdaptor p) -> bool
6284 return _IMP_atom.AngularVelocity_get_is_setup(*args)
6286 get_is_setup = staticmethod(get_is_setup)
6288 def show(self, *args):
6290 show(AngularVelocity self, _ostream out)
6291 show(AngularVelocity self)
6293 return _IMP_atom.AngularVelocity_show(self, *args)
6296 def setup_particle(*args):
6298 setup_particle(Model m, ParticleIndex pi) -> AngularVelocity
6299 setup_particle(_ParticleAdaptor decorator) -> AngularVelocity
6300 setup_particle(Model m, ParticleIndex pi, Vector4D v) -> AngularVelocity
6301 setup_particle(_ParticleAdaptor decorator, Vector4D v) -> AngularVelocity
6303 return _IMP_atom.AngularVelocity_setup_particle(*args)
6305 setup_particle = staticmethod(setup_particle)
6307 def set_velocity(self, v):
6308 """set_velocity(AngularVelocity self, Vector4D v)"""
6309 return _IMP_atom.AngularVelocity_set_velocity(self, v)
6312 def get_velocity(self):
6313 """get_velocity(AngularVelocity self) -> Vector4D"""
6314 return _IMP_atom.AngularVelocity_get_velocity(self)
6317 def add_attribute(self, *args):
6319 add_attribute(AngularVelocity self, FloatKey k, IMP::Float v, bool opt)
6320 add_attribute(AngularVelocity self, FloatKey a0, IMP::Float a1)
6321 add_attribute(AngularVelocity self, IntKey a0, IMP::Int a1)
6322 add_attribute(AngularVelocity self, FloatsKey a0, IMP::Floats a1)
6323 add_attribute(AngularVelocity self, IntsKey a0, IMP::Ints a1)
6324 add_attribute(AngularVelocity self, StringKey a0, IMP::String a1)
6325 add_attribute(AngularVelocity self, ParticleIndexKey a0, Particle a1)
6326 add_attribute(AngularVelocity self, ObjectKey a0, Object a1)
6328 return _IMP_atom.AngularVelocity_add_attribute(self, *args)
6331 def get_value(self, *args):
6333 get_value(AngularVelocity self, FloatKey a0) -> IMP::Float
6334 get_value(AngularVelocity self, IntKey a0) -> IMP::Int
6335 get_value(AngularVelocity self, FloatsKey a0) -> IMP::Floats
6336 get_value(AngularVelocity self, IntsKey a0) -> IMP::Ints
6337 get_value(AngularVelocity self, StringKey a0) -> IMP::String
6338 get_value(AngularVelocity self, ParticleIndexKey a0) -> Particle
6339 get_value(AngularVelocity self, ObjectKey a0) -> Object
6341 return _IMP_atom.AngularVelocity_get_value(self, *args)
6344 def set_value(self, *args):
6346 set_value(AngularVelocity self, FloatKey a0, IMP::Float a1)
6347 set_value(AngularVelocity self, IntKey a0, IMP::Int a1)
6348 set_value(AngularVelocity self, FloatsKey a0, IMP::Floats a1)
6349 set_value(AngularVelocity self, IntsKey a0, IMP::Ints a1)
6350 set_value(AngularVelocity self, StringKey a0, IMP::String a1)
6351 set_value(AngularVelocity self, ParticleIndexKey a0, Particle a1)
6352 set_value(AngularVelocity self, ObjectKey a0, Object a1)
6354 return _IMP_atom.AngularVelocity_set_value(self, *args)
6357 def remove_attribute(self, *args):
6359 remove_attribute(AngularVelocity self, FloatKey a0)
6360 remove_attribute(AngularVelocity self, IntKey a0)
6361 remove_attribute(AngularVelocity self, FloatsKey a0)
6362 remove_attribute(AngularVelocity self, IntsKey a0)
6363 remove_attribute(AngularVelocity self, StringKey a0)
6364 remove_attribute(AngularVelocity self, ParticleIndexKey a0)
6365 remove_attribute(AngularVelocity self, ObjectKey a0)
6367 return _IMP_atom.AngularVelocity_remove_attribute(self, *args)
6370 def has_attribute(self, *args):
6372 has_attribute(AngularVelocity self, FloatKey a0) -> bool
6373 has_attribute(AngularVelocity self, IntKey a0) -> bool
6374 has_attribute(AngularVelocity self, FloatsKey a0) -> bool
6375 has_attribute(AngularVelocity self, IntsKey a0) -> bool
6376 has_attribute(AngularVelocity self, StringKey a0) -> bool
6377 has_attribute(AngularVelocity self, ParticleIndexKey a0) -> bool
6378 has_attribute(AngularVelocity self, ObjectKey a0) -> bool
6380 return _IMP_atom.AngularVelocity_has_attribute(self, *args)
6383 def get_derivative(self, a0):
6384 """get_derivative(AngularVelocity self, FloatKey a0) -> double"""
6385 return _IMP_atom.AngularVelocity_get_derivative(self, a0)
6389 """get_name(AngularVelocity self) -> std::string"""
6390 return _IMP_atom.AngularVelocity_get_name(self)
6393 def clear_caches(self):
6394 """clear_caches(AngularVelocity self)"""
6395 return _IMP_atom.AngularVelocity_clear_caches(self)
6398 def set_name(self, a0):
6399 """set_name(AngularVelocity self, std::string a0)"""
6400 return _IMP_atom.AngularVelocity_set_name(self, a0)
6404 """set_check_level(AngularVelocity self, IMP::CheckLevel a0)"""
6405 return _IMP_atom.AngularVelocity_set_check_level(self, a0)
6408 def add_to_derivative(self, a0, a1, a2):
6409 """add_to_derivative(AngularVelocity self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6410 return _IMP_atom.AngularVelocity_add_to_derivative(self, a0, a1, a2)
6413 def set_is_optimized(self, a0, a1):
6414 """set_is_optimized(AngularVelocity self, FloatKey a0, bool a1)"""
6415 return _IMP_atom.AngularVelocity_set_is_optimized(self, a0, a1)
6418 def get_is_optimized(self, a0):
6419 """get_is_optimized(AngularVelocity self, FloatKey a0) -> bool"""
6420 return _IMP_atom.AngularVelocity_get_is_optimized(self, a0)
6424 """get_check_level(AngularVelocity self) -> IMP::CheckLevel"""
6425 return _IMP_atom.AngularVelocity_get_check_level(self)
6428 def __eq__(self, *args):
6430 __eq__(AngularVelocity self, AngularVelocity o) -> bool
6431 __eq__(AngularVelocity self, Particle d) -> bool
6433 return _IMP_atom.AngularVelocity___eq__(self, *args)
6436 def __ne__(self, *args):
6438 __ne__(AngularVelocity self, AngularVelocity o) -> bool
6439 __ne__(AngularVelocity self, Particle d) -> bool
6441 return _IMP_atom.AngularVelocity___ne__(self, *args)
6444 def __le__(self, *args):
6446 __le__(AngularVelocity self, AngularVelocity o) -> bool
6447 __le__(AngularVelocity self, Particle d) -> bool
6449 return _IMP_atom.AngularVelocity___le__(self, *args)
6452 def __lt__(self, *args):
6454 __lt__(AngularVelocity self, AngularVelocity o) -> bool
6455 __lt__(AngularVelocity self, Particle d) -> bool
6457 return _IMP_atom.AngularVelocity___lt__(self, *args)
6460 def __ge__(self, *args):
6462 __ge__(AngularVelocity self, AngularVelocity o) -> bool
6463 __ge__(AngularVelocity self, Particle d) -> bool
6465 return _IMP_atom.AngularVelocity___ge__(self, *args)
6468 def __gt__(self, *args):
6470 __gt__(AngularVelocity self, AngularVelocity o) -> bool
6471 __gt__(AngularVelocity self, Particle d) -> bool
6473 return _IMP_atom.AngularVelocity___gt__(self, *args)
6477 """__hash__(AngularVelocity self) -> std::size_t"""
6478 return _IMP_atom.AngularVelocity___hash__(self)
6482 """__str__(AngularVelocity self) -> std::string"""
6483 return _IMP_atom.AngularVelocity___str__(self)
6487 """__repr__(AngularVelocity self) -> std::string"""
6488 return _IMP_atom.AngularVelocity___repr__(self)
6490 __swig_destroy__ = _IMP_atom.delete_AngularVelocity
6491 __del__ =
lambda self:
None
6492 AngularVelocity_swigregister = _IMP_atom.AngularVelocity_swigregister
6493 AngularVelocity_swigregister(AngularVelocity)
6495 def AngularVelocity_get_is_setup(*args):
6497 get_is_setup(Model m, ParticleIndex pi) -> bool
6498 AngularVelocity_get_is_setup(_ParticleAdaptor p) -> bool
6500 return _IMP_atom.AngularVelocity_get_is_setup(*args)
6502 def AngularVelocity_setup_particle(*args):
6504 setup_particle(Model m, ParticleIndex pi) -> AngularVelocity
6505 setup_particle(_ParticleAdaptor decorator) -> AngularVelocity
6506 setup_particle(Model m, ParticleIndex pi, Vector4D v) -> AngularVelocity
6507 AngularVelocity_setup_particle(_ParticleAdaptor decorator, Vector4D v) -> AngularVelocity
6509 return _IMP_atom.AngularVelocity_setup_particle(*args)
6511 class MolecularDynamics(Simulator):
6512 """Proxy of C++ IMP::atom::MolecularDynamics class"""
6513 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6515 def __init__(self, m):
6516 """__init__(IMP::atom::MolecularDynamics self, Model m) -> MolecularDynamics"""
6517 this = _IMP_atom.new_MolecularDynamics(m)
6519 self.this.append(this)
6523 def get_kinetic_energy(self):
6524 """get_kinetic_energy(MolecularDynamics self) -> IMP::Float"""
6525 return _IMP_atom.MolecularDynamics_get_kinetic_energy(self)
6528 def get_kinetic_temperature(self, ekinetic):
6529 """get_kinetic_temperature(MolecularDynamics self, IMP::Float ekinetic) -> IMP::Float"""
6530 return _IMP_atom.MolecularDynamics_get_kinetic_temperature(self, ekinetic)
6533 def set_velocity_cap(self, velocity_cap):
6534 """set_velocity_cap(MolecularDynamics self, IMP::Float velocity_cap)"""
6535 return _IMP_atom.MolecularDynamics_set_velocity_cap(self, velocity_cap)
6538 def assign_velocities(self, temperature):
6539 """assign_velocities(MolecularDynamics self, IMP::Float temperature)"""
6540 return _IMP_atom.MolecularDynamics_assign_velocities(self, temperature)
6543 def setup(self, ps):
6544 """setup(MolecularDynamics self, IMP::ParticleIndexes const & ps)"""
6545 return _IMP_atom.MolecularDynamics_setup(self, ps)
6548 def do_step(self, sc, dt):
6549 """do_step(MolecularDynamics self, IMP::ParticleIndexes const & sc, double dt) -> double"""
6550 return _IMP_atom.MolecularDynamics_do_step(self, sc, dt)
6553 def get_is_simulation_particle(self, p):
6554 """get_is_simulation_particle(MolecularDynamics self, ParticleIndex p) -> bool"""
6555 return _IMP_atom.MolecularDynamics_get_is_simulation_particle(self, p)
6558 def get_version_info(self):
6559 """get_version_info(MolecularDynamics self) -> VersionInfo"""
6560 return _IMP_atom.MolecularDynamics_get_version_info(self)
6564 """__str__(MolecularDynamics self) -> std::string"""
6565 return _IMP_atom.MolecularDynamics___str__(self)
6569 """__repr__(MolecularDynamics self) -> std::string"""
6570 return _IMP_atom.MolecularDynamics___repr__(self)
6575 return _object_cast_to_MolecularDynamics(o)
6577 MolecularDynamics_swigregister = _IMP_atom.MolecularDynamics_swigregister
6578 MolecularDynamics_swigregister(MolecularDynamics)
6581 """Proxy of C++ IMP::atom::VelocityScalingOptimizerState class"""
6582 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6584 def __init__(self, m, pis, temperature):
6585 """__init__(IMP::atom::VelocityScalingOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature) -> VelocityScalingOptimizerState"""
6586 this = _IMP_atom.new_VelocityScalingOptimizerState(m, pis, temperature)
6588 self.this.append(this)
6592 def set_particles(self, pis):
6593 """set_particles(VelocityScalingOptimizerState self, IMP::Particles const & pis)"""
6594 return _IMP_atom.VelocityScalingOptimizerState_set_particles(self, pis)
6597 def set_temperature(self, temperature):
6598 """set_temperature(VelocityScalingOptimizerState self, IMP::Float temperature)"""
6599 return _IMP_atom.VelocityScalingOptimizerState_set_temperature(self, temperature)
6602 def rescale_velocities(self):
6603 """rescale_velocities(VelocityScalingOptimizerState self)"""
6604 return _IMP_atom.VelocityScalingOptimizerState_rescale_velocities(self)
6607 def get_version_info(self):
6608 """get_version_info(VelocityScalingOptimizerState self) -> VersionInfo"""
6609 return _IMP_atom.VelocityScalingOptimizerState_get_version_info(self)
6613 """__str__(VelocityScalingOptimizerState self) -> std::string"""
6614 return _IMP_atom.VelocityScalingOptimizerState___str__(self)
6618 """__repr__(VelocityScalingOptimizerState self) -> std::string"""
6619 return _IMP_atom.VelocityScalingOptimizerState___repr__(self)
6624 return _object_cast_to_VelocityScalingOptimizerState(o)
6626 VelocityScalingOptimizerState_swigregister = _IMP_atom.VelocityScalingOptimizerState_swigregister
6627 VelocityScalingOptimizerState_swigregister(VelocityScalingOptimizerState)
6629 class Fragment(Hierarchy):
6630 """Proxy of C++ IMP::atom::Fragment class"""
6631 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6633 def set_residue_indexes(self, o):
6634 """set_residue_indexes(Fragment self, IMP::Ints o)"""
6635 return _IMP_atom.Fragment_set_residue_indexes(self, o)
6638 def get_residue_indexes(self):
6639 """get_residue_indexes(Fragment self) -> IMP::Ints"""
6640 return _IMP_atom.Fragment_get_residue_indexes(self)
6643 def get_contains_residue(self, rindex):
6644 """get_contains_residue(Fragment self, int rindex) -> bool"""
6645 return _IMP_atom.Fragment_get_contains_residue(self, rindex)
6648 def __init__(self, *args):
6650 __init__(IMP::atom::Fragment self) -> Fragment
6651 __init__(IMP::atom::Fragment self, Model m, ParticleIndex id) -> Fragment
6652 __init__(IMP::atom::Fragment self, _ParticleAdaptor d) -> Fragment
6654 this = _IMP_atom.new_Fragment(*args)
6656 self.this.append(this)
6660 def get_is_setup(*args):
6662 get_is_setup(Model m, ParticleIndex pi) -> bool
6663 get_is_setup(_ParticleAdaptor p) -> bool
6665 return _IMP_atom.Fragment_get_is_setup(*args)
6667 get_is_setup = staticmethod(get_is_setup)
6669 def show(self, *args):
6671 show(Fragment self, _ostream out)
6674 return _IMP_atom.Fragment_show(self, *args)
6677 def setup_particle(*args):
6679 setup_particle(Model m, ParticleIndex pi) -> Fragment
6680 setup_particle(_ParticleAdaptor decorator) -> Fragment
6681 setup_particle(Model m, ParticleIndex pi, Fragment other) -> Fragment
6682 setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
6683 setup_particle(Model m, ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
6684 setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
6686 return _IMP_atom.Fragment_setup_particle(*args)
6688 setup_particle = staticmethod(setup_particle)
6690 def add_attribute(self, *args):
6692 add_attribute(Fragment self, FloatKey k, IMP::Float v, bool opt)
6693 add_attribute(Fragment self, FloatKey a0, IMP::Float a1)
6694 add_attribute(Fragment self, IntKey a0, IMP::Int a1)
6695 add_attribute(Fragment self, FloatsKey a0, IMP::Floats a1)
6696 add_attribute(Fragment self, IntsKey a0, IMP::Ints a1)
6697 add_attribute(Fragment self, StringKey a0, IMP::String a1)
6698 add_attribute(Fragment self, ParticleIndexKey a0, Particle a1)
6699 add_attribute(Fragment self, ObjectKey a0, Object a1)
6701 return _IMP_atom.Fragment_add_attribute(self, *args)
6704 def get_value(self, *args):
6706 get_value(Fragment self, FloatKey a0) -> IMP::Float
6707 get_value(Fragment self, IntKey a0) -> IMP::Int
6708 get_value(Fragment self, FloatsKey a0) -> IMP::Floats
6709 get_value(Fragment self, IntsKey a0) -> IMP::Ints
6710 get_value(Fragment self, StringKey a0) -> IMP::String
6711 get_value(Fragment self, ParticleIndexKey a0) -> Particle
6712 get_value(Fragment self, ObjectKey a0) -> Object
6714 return _IMP_atom.Fragment_get_value(self, *args)
6717 def set_value(self, *args):
6719 set_value(Fragment self, FloatKey a0, IMP::Float a1)
6720 set_value(Fragment self, IntKey a0, IMP::Int a1)
6721 set_value(Fragment self, FloatsKey a0, IMP::Floats a1)
6722 set_value(Fragment self, IntsKey a0, IMP::Ints a1)
6723 set_value(Fragment self, StringKey a0, IMP::String a1)
6724 set_value(Fragment self, ParticleIndexKey a0, Particle a1)
6725 set_value(Fragment self, ObjectKey a0, Object a1)
6727 return _IMP_atom.Fragment_set_value(self, *args)
6730 def remove_attribute(self, *args):
6732 remove_attribute(Fragment self, FloatKey a0)
6733 remove_attribute(Fragment self, IntKey a0)
6734 remove_attribute(Fragment self, FloatsKey a0)
6735 remove_attribute(Fragment self, IntsKey a0)
6736 remove_attribute(Fragment self, StringKey a0)
6737 remove_attribute(Fragment self, ParticleIndexKey a0)
6738 remove_attribute(Fragment self, ObjectKey a0)
6740 return _IMP_atom.Fragment_remove_attribute(self, *args)
6743 def has_attribute(self, *args):
6745 has_attribute(Fragment self, FloatKey a0) -> bool
6746 has_attribute(Fragment self, IntKey a0) -> bool
6747 has_attribute(Fragment self, FloatsKey a0) -> bool
6748 has_attribute(Fragment self, IntsKey a0) -> bool
6749 has_attribute(Fragment self, StringKey a0) -> bool
6750 has_attribute(Fragment self, ParticleIndexKey a0) -> bool
6751 has_attribute(Fragment self, ObjectKey a0) -> bool
6753 return _IMP_atom.Fragment_has_attribute(self, *args)
6756 def get_derivative(self, a0):
6757 """get_derivative(Fragment self, FloatKey a0) -> double"""
6758 return _IMP_atom.Fragment_get_derivative(self, a0)
6762 """get_name(Fragment self) -> std::string"""
6763 return _IMP_atom.Fragment_get_name(self)
6766 def clear_caches(self):
6767 """clear_caches(Fragment self)"""
6768 return _IMP_atom.Fragment_clear_caches(self)
6771 def set_name(self, a0):
6772 """set_name(Fragment self, std::string a0)"""
6773 return _IMP_atom.Fragment_set_name(self, a0)
6777 """set_check_level(Fragment self, IMP::CheckLevel a0)"""
6778 return _IMP_atom.Fragment_set_check_level(self, a0)
6781 def add_to_derivative(self, a0, a1, a2):
6782 """add_to_derivative(Fragment self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6783 return _IMP_atom.Fragment_add_to_derivative(self, a0, a1, a2)
6786 def set_is_optimized(self, a0, a1):
6787 """set_is_optimized(Fragment self, FloatKey a0, bool a1)"""
6788 return _IMP_atom.Fragment_set_is_optimized(self, a0, a1)
6791 def get_is_optimized(self, a0):
6792 """get_is_optimized(Fragment self, FloatKey a0) -> bool"""
6793 return _IMP_atom.Fragment_get_is_optimized(self, a0)
6797 """get_check_level(Fragment self) -> IMP::CheckLevel"""
6798 return _IMP_atom.Fragment_get_check_level(self)
6801 def __eq__(self, *args):
6803 __eq__(Fragment self, Fragment o) -> bool
6804 __eq__(Fragment self, Particle d) -> bool
6806 return _IMP_atom.Fragment___eq__(self, *args)
6809 def __ne__(self, *args):
6811 __ne__(Fragment self, Fragment o) -> bool
6812 __ne__(Fragment self, Particle d) -> bool
6814 return _IMP_atom.Fragment___ne__(self, *args)
6817 def __le__(self, *args):
6819 __le__(Fragment self, Fragment o) -> bool
6820 __le__(Fragment self, Particle d) -> bool
6822 return _IMP_atom.Fragment___le__(self, *args)
6825 def __lt__(self, *args):
6827 __lt__(Fragment self, Fragment o) -> bool
6828 __lt__(Fragment self, Particle d) -> bool
6830 return _IMP_atom.Fragment___lt__(self, *args)
6833 def __ge__(self, *args):
6835 __ge__(Fragment self, Fragment o) -> bool
6836 __ge__(Fragment self, Particle d) -> bool
6838 return _IMP_atom.Fragment___ge__(self, *args)
6841 def __gt__(self, *args):
6843 __gt__(Fragment self, Fragment o) -> bool
6844 __gt__(Fragment self, Particle d) -> bool
6846 return _IMP_atom.Fragment___gt__(self, *args)
6850 """__hash__(Fragment self) -> std::size_t"""
6851 return _IMP_atom.Fragment___hash__(self)
6855 """__str__(Fragment self) -> std::string"""
6856 return _IMP_atom.Fragment___str__(self)
6860 """__repr__(Fragment self) -> std::string"""
6861 return _IMP_atom.Fragment___repr__(self)
6863 __swig_destroy__ = _IMP_atom.delete_Fragment
6864 __del__ =
lambda self:
None
6865 Fragment_swigregister = _IMP_atom.Fragment_swigregister
6866 Fragment_swigregister(Fragment)
6868 def Fragment_get_is_setup(*args):
6870 get_is_setup(Model m, ParticleIndex pi) -> bool
6871 Fragment_get_is_setup(_ParticleAdaptor p) -> bool
6873 return _IMP_atom.Fragment_get_is_setup(*args)
6875 def Fragment_setup_particle(*args):
6877 setup_particle(Model m, ParticleIndex pi) -> Fragment
6878 setup_particle(_ParticleAdaptor decorator) -> Fragment
6879 setup_particle(Model m, ParticleIndex pi, Fragment other) -> Fragment
6880 setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
6881 setup_particle(Model m, ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
6882 Fragment_setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
6884 return _IMP_atom.Fragment_setup_particle(*args)
6887 """Proxy of C++ IMP::atom::StereochemistryPairFilter class"""
6888 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6891 """__init__(IMP::atom::StereochemistryPairFilter self) -> StereochemistryPairFilter"""
6892 this = _IMP_atom.new_StereochemistryPairFilter()
6894 self.this.append(this)
6898 def set_bonds(self, bonds):
6899 """set_bonds(StereochemistryPairFilter self, IMP::Particles const & bonds)"""
6900 return _IMP_atom.StereochemistryPairFilter_set_bonds(self, bonds)
6903 def set_angles(self, angles):
6904 """set_angles(StereochemistryPairFilter self, IMP::Particles const & angles)"""
6905 return _IMP_atom.StereochemistryPairFilter_set_angles(self, angles)
6908 def set_dihedrals(self, dihedrals):
6909 """set_dihedrals(StereochemistryPairFilter self, IMP::Particles const & dihedrals)"""
6910 return _IMP_atom.StereochemistryPairFilter_set_dihedrals(self, dihedrals)
6913 def do_get_inputs(self, m, pis):
6914 """do_get_inputs(StereochemistryPairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
6915 return _IMP_atom.StereochemistryPairFilter_do_get_inputs(self, m, pis)
6918 def get_value(self, *args):
6920 get_value(StereochemistryPairFilter self, IMP::ParticlePair const & a) -> int
6921 get_value(StereochemistryPairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
6923 return _IMP_atom.StereochemistryPairFilter_get_value(self, *args)
6926 def get_value_index(self, *args):
6928 get_value_index(StereochemistryPairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
6929 get_value_index(StereochemistryPairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
6931 return _IMP_atom.StereochemistryPairFilter_get_value_index(self, *args)
6934 def get_version_info(self):
6935 """get_version_info(StereochemistryPairFilter self) -> VersionInfo"""
6936 return _IMP_atom.StereochemistryPairFilter_get_version_info(self)
6940 """__str__(StereochemistryPairFilter self) -> std::string"""
6941 return _IMP_atom.StereochemistryPairFilter___str__(self)
6945 """__repr__(StereochemistryPairFilter self) -> std::string"""
6946 return _IMP_atom.StereochemistryPairFilter___repr__(self)
6951 return _object_cast_to_StereochemistryPairFilter(o)
6953 StereochemistryPairFilter_swigregister = _IMP_atom.StereochemistryPairFilter_swigregister
6954 StereochemistryPairFilter_swigregister(StereochemistryPairFilter)
6957 """Proxy of C++ IMP::atom::SoapPairFilter class"""
6958 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6960 def __init__(self, library):
6961 """__init__(IMP::atom::SoapPairFilter self, std::string library) -> SoapPairFilter"""
6962 this = _IMP_atom.new_SoapPairFilter(library)
6964 self.this.append(this)
6968 def do_get_inputs(self, m, pis):
6969 """do_get_inputs(SoapPairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
6970 return _IMP_atom.SoapPairFilter_do_get_inputs(self, m, pis)
6973 def get_value(self, *args):
6975 get_value(SoapPairFilter self, IMP::ParticlePair const & a) -> int
6976 get_value(SoapPairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
6978 return _IMP_atom.SoapPairFilter_get_value(self, *args)
6981 def get_value_index(self, *args):
6983 get_value_index(SoapPairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
6984 get_value_index(SoapPairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
6986 return _IMP_atom.SoapPairFilter_get_value_index(self, *args)
6989 def get_version_info(self):
6990 """get_version_info(SoapPairFilter self) -> VersionInfo"""
6991 return _IMP_atom.SoapPairFilter_get_version_info(self)
6995 """__str__(SoapPairFilter self) -> std::string"""
6996 return _IMP_atom.SoapPairFilter___str__(self)
7000 """__repr__(SoapPairFilter self) -> std::string"""
7001 return _IMP_atom.SoapPairFilter___repr__(self)
7006 return _object_cast_to_SoapPairFilter(o)
7008 SoapPairFilter_swigregister = _IMP_atom.SoapPairFilter_swigregister
7009 SoapPairFilter_swigregister(SoapPairFilter)
7012 """Proxy of C++ IMP::atom::Mass class"""
7013 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7016 """get_mass(Mass self) -> IMP::Float"""
7017 return _IMP_atom.Mass_get_mass(self)
7020 def set_mass(self, d):
7021 """set_mass(Mass self, IMP::Float d)"""
7022 return _IMP_atom.Mass_set_mass(self, d)
7025 def __init__(self, *args):
7027 __init__(IMP::atom::Mass self) -> Mass
7028 __init__(IMP::atom::Mass self, Model m, ParticleIndex id) -> Mass
7029 __init__(IMP::atom::Mass self, _ParticleAdaptor d) -> Mass
7031 this = _IMP_atom.new_Mass(*args)
7033 self.this.append(this)
7037 def get_is_setup(*args):
7039 get_is_setup(Model m, ParticleIndex pi) -> bool
7040 get_is_setup(_ParticleAdaptor p) -> bool
7042 return _IMP_atom.Mass_get_is_setup(*args)
7044 get_is_setup = staticmethod(get_is_setup)
7046 def show(self, *args):
7048 show(Mass self, _ostream out)
7051 return _IMP_atom.Mass_show(self, *args)
7054 def setup_particle(*args):
7056 setup_particle(Model m, ParticleIndex pi, IMP::Float mass) -> Mass
7057 setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
7058 setup_particle(Model m, ParticleIndex pi, Mass other) -> Mass
7059 setup_particle(_ParticleAdaptor decorator, Mass other) -> Mass
7061 return _IMP_atom.Mass_setup_particle(*args)
7063 setup_particle = staticmethod(setup_particle)
7066 """get_mass_key() -> FloatKey"""
7067 return _IMP_atom.Mass_get_mass_key()
7069 get_mass_key = staticmethod(get_mass_key)
7071 def add_attribute(self, *args):
7073 add_attribute(Mass self, FloatKey k, IMP::Float v, bool opt)
7074 add_attribute(Mass self, FloatKey a0, IMP::Float a1)
7075 add_attribute(Mass self, IntKey a0, IMP::Int a1)
7076 add_attribute(Mass self, FloatsKey a0, IMP::Floats a1)
7077 add_attribute(Mass self, IntsKey a0, IMP::Ints a1)
7078 add_attribute(Mass self, StringKey a0, IMP::String a1)
7079 add_attribute(Mass self, ParticleIndexKey a0, Particle a1)
7080 add_attribute(Mass self, ObjectKey a0, Object a1)
7082 return _IMP_atom.Mass_add_attribute(self, *args)
7085 def get_value(self, *args):
7087 get_value(Mass self, FloatKey a0) -> IMP::Float
7088 get_value(Mass self, IntKey a0) -> IMP::Int
7089 get_value(Mass self, FloatsKey a0) -> IMP::Floats
7090 get_value(Mass self, IntsKey a0) -> IMP::Ints
7091 get_value(Mass self, StringKey a0) -> IMP::String
7092 get_value(Mass self, ParticleIndexKey a0) -> Particle
7093 get_value(Mass self, ObjectKey a0) -> Object
7095 return _IMP_atom.Mass_get_value(self, *args)
7098 def set_value(self, *args):
7100 set_value(Mass self, FloatKey a0, IMP::Float a1)
7101 set_value(Mass self, IntKey a0, IMP::Int a1)
7102 set_value(Mass self, FloatsKey a0, IMP::Floats a1)
7103 set_value(Mass self, IntsKey a0, IMP::Ints a1)
7104 set_value(Mass self, StringKey a0, IMP::String a1)
7105 set_value(Mass self, ParticleIndexKey a0, Particle a1)
7106 set_value(Mass self, ObjectKey a0, Object a1)
7108 return _IMP_atom.Mass_set_value(self, *args)
7111 def remove_attribute(self, *args):
7113 remove_attribute(Mass self, FloatKey a0)
7114 remove_attribute(Mass self, IntKey a0)
7115 remove_attribute(Mass self, FloatsKey a0)
7116 remove_attribute(Mass self, IntsKey a0)
7117 remove_attribute(Mass self, StringKey a0)
7118 remove_attribute(Mass self, ParticleIndexKey a0)
7119 remove_attribute(Mass self, ObjectKey a0)
7121 return _IMP_atom.Mass_remove_attribute(self, *args)
7124 def has_attribute(self, *args):
7126 has_attribute(Mass self, FloatKey a0) -> bool
7127 has_attribute(Mass self, IntKey a0) -> bool
7128 has_attribute(Mass self, FloatsKey a0) -> bool
7129 has_attribute(Mass self, IntsKey a0) -> bool
7130 has_attribute(Mass self, StringKey a0) -> bool
7131 has_attribute(Mass self, ParticleIndexKey a0) -> bool
7132 has_attribute(Mass self, ObjectKey a0) -> bool
7134 return _IMP_atom.Mass_has_attribute(self, *args)
7137 def get_derivative(self, a0):
7138 """get_derivative(Mass self, FloatKey a0) -> double"""
7139 return _IMP_atom.Mass_get_derivative(self, a0)
7143 """get_name(Mass self) -> std::string"""
7144 return _IMP_atom.Mass_get_name(self)
7147 def clear_caches(self):
7148 """clear_caches(Mass self)"""
7149 return _IMP_atom.Mass_clear_caches(self)
7152 def set_name(self, a0):
7153 """set_name(Mass self, std::string a0)"""
7154 return _IMP_atom.Mass_set_name(self, a0)
7158 """set_check_level(Mass self, IMP::CheckLevel a0)"""
7159 return _IMP_atom.Mass_set_check_level(self, a0)
7162 def add_to_derivative(self, a0, a1, a2):
7163 """add_to_derivative(Mass self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7164 return _IMP_atom.Mass_add_to_derivative(self, a0, a1, a2)
7167 def set_is_optimized(self, a0, a1):
7168 """set_is_optimized(Mass self, FloatKey a0, bool a1)"""
7169 return _IMP_atom.Mass_set_is_optimized(self, a0, a1)
7172 def get_is_optimized(self, a0):
7173 """get_is_optimized(Mass self, FloatKey a0) -> bool"""
7174 return _IMP_atom.Mass_get_is_optimized(self, a0)
7178 """get_check_level(Mass self) -> IMP::CheckLevel"""
7179 return _IMP_atom.Mass_get_check_level(self)
7182 def __eq__(self, *args):
7184 __eq__(Mass self, Mass o) -> bool
7185 __eq__(Mass self, Particle d) -> bool
7187 return _IMP_atom.Mass___eq__(self, *args)
7190 def __ne__(self, *args):
7192 __ne__(Mass self, Mass o) -> bool
7193 __ne__(Mass self, Particle d) -> bool
7195 return _IMP_atom.Mass___ne__(self, *args)
7198 def __le__(self, *args):
7200 __le__(Mass self, Mass o) -> bool
7201 __le__(Mass self, Particle d) -> bool
7203 return _IMP_atom.Mass___le__(self, *args)
7206 def __lt__(self, *args):
7208 __lt__(Mass self, Mass o) -> bool
7209 __lt__(Mass self, Particle d) -> bool
7211 return _IMP_atom.Mass___lt__(self, *args)
7214 def __ge__(self, *args):
7216 __ge__(Mass self, Mass o) -> bool
7217 __ge__(Mass self, Particle d) -> bool
7219 return _IMP_atom.Mass___ge__(self, *args)
7222 def __gt__(self, *args):
7224 __gt__(Mass self, Mass o) -> bool
7225 __gt__(Mass self, Particle d) -> bool
7227 return _IMP_atom.Mass___gt__(self, *args)
7231 """__hash__(Mass self) -> std::size_t"""
7232 return _IMP_atom.Mass___hash__(self)
7236 """__str__(Mass self) -> std::string"""
7237 return _IMP_atom.Mass___str__(self)
7241 """__repr__(Mass self) -> std::string"""
7242 return _IMP_atom.Mass___repr__(self)
7244 __swig_destroy__ = _IMP_atom.delete_Mass
7245 __del__ =
lambda self:
None
7246 Mass_swigregister = _IMP_atom.Mass_swigregister
7247 Mass_swigregister(Mass)
7249 def Mass_get_is_setup(*args):
7251 get_is_setup(Model m, ParticleIndex pi) -> bool
7252 Mass_get_is_setup(_ParticleAdaptor p) -> bool
7254 return _IMP_atom.Mass_get_is_setup(*args)
7256 def Mass_setup_particle(*args):
7258 setup_particle(Model m, ParticleIndex pi, IMP::Float mass) -> Mass
7259 setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
7260 setup_particle(Model m, ParticleIndex pi, Mass other) -> Mass
7261 Mass_setup_particle(_ParticleAdaptor decorator, Mass other) -> Mass
7263 return _IMP_atom.Mass_setup_particle(*args)
7265 def Mass_get_mass_key():
7266 """Mass_get_mass_key() -> FloatKey"""
7267 return _IMP_atom.Mass_get_mass_key()
7270 """Proxy of C++ IMP::atom::BondedPairFilter class"""
7271 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7274 """__init__(IMP::atom::BondedPairFilter self) -> BondedPairFilter"""
7275 this = _IMP_atom.new_BondedPairFilter()
7277 self.this.append(this)
7281 def do_get_inputs(self, m, pis):
7282 """do_get_inputs(BondedPairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7283 return _IMP_atom.BondedPairFilter_do_get_inputs(self, m, pis)
7286 def get_value(self, *args):
7288 get_value(BondedPairFilter self, IMP::ParticlePair const & a) -> int
7289 get_value(BondedPairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
7291 return _IMP_atom.BondedPairFilter_get_value(self, *args)
7294 def get_value_index(self, *args):
7296 get_value_index(BondedPairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
7297 get_value_index(BondedPairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
7299 return _IMP_atom.BondedPairFilter_get_value_index(self, *args)
7302 def get_version_info(self):
7303 """get_version_info(BondedPairFilter self) -> VersionInfo"""
7304 return _IMP_atom.BondedPairFilter_get_version_info(self)
7308 """__str__(BondedPairFilter self) -> std::string"""
7309 return _IMP_atom.BondedPairFilter___str__(self)
7313 """__repr__(BondedPairFilter self) -> std::string"""
7314 return _IMP_atom.BondedPairFilter___repr__(self)
7319 return _object_cast_to_BondedPairFilter(o)
7321 BondedPairFilter_swigregister = _IMP_atom.BondedPairFilter_swigregister
7322 BondedPairFilter_swigregister(BondedPairFilter)
7325 """Proxy of C++ IMP::atom::Mol2Selector class"""
7326 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7328 def __init__(self, *args, **kwargs):
7329 raise AttributeError(
"No constructor defined - class is abstract")
7331 def get_is_selected(self, atom_line):
7332 """get_is_selected(Mol2Selector self, std::string const & atom_line) -> bool"""
7333 return _IMP_atom.Mol2Selector_get_is_selected(self, atom_line)
7335 __swig_destroy__ = _IMP_atom.delete_Mol2Selector
7336 __del__ =
lambda self:
None
7339 """__str__(Mol2Selector self) -> std::string"""
7340 return _IMP_atom.Mol2Selector___str__(self)
7344 """__repr__(Mol2Selector self) -> std::string"""
7345 return _IMP_atom.Mol2Selector___repr__(self)
7350 return _object_cast_to_Mol2Selector(o)
7352 Mol2Selector_swigregister = _IMP_atom.Mol2Selector_swigregister
7353 Mol2Selector_swigregister(Mol2Selector)
7355 class AllMol2Selector(Mol2Selector):
7356 """Proxy of C++ IMP::atom::AllMol2Selector class"""
7357 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7360 """__str__(AllMol2Selector self) -> std::string"""
7361 return _IMP_atom.AllMol2Selector___str__(self)
7365 """__repr__(AllMol2Selector self) -> std::string"""
7366 return _IMP_atom.AllMol2Selector___repr__(self)
7371 return _object_cast_to_AllMol2Selector(o)
7375 """__init__(IMP::atom::AllMol2Selector self) -> AllMol2Selector"""
7376 this = _IMP_atom.new_AllMol2Selector()
7378 self.this.append(this)
7381 __swig_destroy__ = _IMP_atom.delete_AllMol2Selector
7382 __del__ =
lambda self:
None
7383 AllMol2Selector_swigregister = _IMP_atom.AllMol2Selector_swigregister
7384 AllMol2Selector_swigregister(AllMol2Selector)
7386 class NonHydrogenMol2Selector(Mol2Selector):
7387 """Proxy of C++ IMP::atom::NonHydrogenMol2Selector class"""
7388 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7391 """__str__(NonHydrogenMol2Selector self) -> std::string"""
7392 return _IMP_atom.NonHydrogenMol2Selector___str__(self)
7396 """__repr__(NonHydrogenMol2Selector self) -> std::string"""
7397 return _IMP_atom.NonHydrogenMol2Selector___repr__(self)
7402 return _object_cast_to_NonHydrogenMol2Selector(o)
7406 """__init__(IMP::atom::NonHydrogenMol2Selector self) -> NonHydrogenMol2Selector"""
7407 this = _IMP_atom.new_NonHydrogenMol2Selector()
7409 self.this.append(this)
7412 __swig_destroy__ = _IMP_atom.delete_NonHydrogenMol2Selector
7413 __del__ =
lambda self:
None
7414 NonHydrogenMol2Selector_swigregister = _IMP_atom.NonHydrogenMol2Selector_swigregister
7415 NonHydrogenMol2Selector_swigregister(NonHydrogenMol2Selector)
7418 def read_mol2(mol2_file, model, mol2sel=None):
7420 read_mol2(TextInput mol2_file, Model model, Mol2Selector mol2sel=None) -> Hierarchy
7421 read_mol2(TextInput mol2_file, Model model) -> Hierarchy
7423 return _IMP_atom.read_mol2(mol2_file, model, mol2sel)
7426 """write_mol2(Hierarchy rhd, TextOutput file_name)"""
7427 return _IMP_atom.write_mol2(rhd, file_name)
7429 """Proxy of C++ IMP::atom::SecondaryStructureResidue class"""
7430 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7432 def __init__(self, *args):
7434 __init__(IMP::atom::SecondaryStructureResidue self) -> SecondaryStructureResidue
7435 __init__(IMP::atom::SecondaryStructureResidue self, Model m, ParticleIndex id) -> SecondaryStructureResidue
7436 __init__(IMP::atom::SecondaryStructureResidue self, _ParticleAdaptor d) -> SecondaryStructureResidue
7438 this = _IMP_atom.new_SecondaryStructureResidue(*args)
7440 self.this.append(this)
7444 def show(self, *args):
7446 show(SecondaryStructureResidue self, _ostream out)
7447 show(SecondaryStructureResidue self)
7449 return _IMP_atom.SecondaryStructureResidue_show(self, *args)
7452 def setup_particle(*args):
7454 setup_particle(Model m, ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7455 setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7456 setup_particle(Particle res_p) -> SecondaryStructureResidue
7458 return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
7460 setup_particle = staticmethod(setup_particle)
7462 def get_is_setup(*args):
7464 get_is_setup(_ParticleAdaptor p) -> bool
7465 get_is_setup(Model m, ParticleIndex pi) -> bool
7467 return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
7469 get_is_setup = staticmethod(get_is_setup)
7471 def get_particle(self):
7472 """get_particle(SecondaryStructureResidue self) -> Particle"""
7473 return _IMP_atom.SecondaryStructureResidue_get_particle(self)
7476 def get_all_probabilities(self):
7477 """get_all_probabilities(SecondaryStructureResidue self) -> IMP::Floats"""
7478 return _IMP_atom.SecondaryStructureResidue_get_all_probabilities(self)
7481 def get_prob_helix(self):
7482 """get_prob_helix(SecondaryStructureResidue self) -> IMP::Float"""
7483 return _IMP_atom.SecondaryStructureResidue_get_prob_helix(self)
7486 def set_prob_helix(self, t):
7487 """set_prob_helix(SecondaryStructureResidue self, IMP::Float t)"""
7488 return _IMP_atom.SecondaryStructureResidue_set_prob_helix(self, t)
7491 def get_prob_strand(self):
7492 """get_prob_strand(SecondaryStructureResidue self) -> IMP::Float"""
7493 return _IMP_atom.SecondaryStructureResidue_get_prob_strand(self)
7496 def set_prob_strand(self, t):
7497 """set_prob_strand(SecondaryStructureResidue self, IMP::Float t)"""
7498 return _IMP_atom.SecondaryStructureResidue_set_prob_strand(self, t)
7501 def get_prob_coil(self):
7502 """get_prob_coil(SecondaryStructureResidue self) -> IMP::Float"""
7503 return _IMP_atom.SecondaryStructureResidue_get_prob_coil(self)
7506 def set_prob_coil(self, t):
7507 """set_prob_coil(SecondaryStructureResidue self, IMP::Float t)"""
7508 return _IMP_atom.SecondaryStructureResidue_set_prob_coil(self, t)
7511 def get_prob_helix_key():
7512 """get_prob_helix_key() -> FloatKey"""
7513 return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
7515 get_prob_helix_key = staticmethod(get_prob_helix_key)
7517 def get_prob_strand_key():
7518 """get_prob_strand_key() -> FloatKey"""
7519 return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
7521 get_prob_strand_key = staticmethod(get_prob_strand_key)
7523 def get_prob_coil_key():
7524 """get_prob_coil_key() -> FloatKey"""
7525 return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
7527 get_prob_coil_key = staticmethod(get_prob_coil_key)
7529 def add_attribute(self, *args):
7531 add_attribute(SecondaryStructureResidue self, FloatKey k, IMP::Float v, bool opt)
7532 add_attribute(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
7533 add_attribute(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
7534 add_attribute(SecondaryStructureResidue self, FloatsKey a0, IMP::Floats a1)
7535 add_attribute(SecondaryStructureResidue self, IntsKey a0, IMP::Ints a1)
7536 add_attribute(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
7537 add_attribute(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
7538 add_attribute(SecondaryStructureResidue self, ObjectKey a0, Object a1)
7540 return _IMP_atom.SecondaryStructureResidue_add_attribute(self, *args)
7543 def get_value(self, *args):
7545 get_value(SecondaryStructureResidue self, FloatKey a0) -> IMP::Float
7546 get_value(SecondaryStructureResidue self, IntKey a0) -> IMP::Int
7547 get_value(SecondaryStructureResidue self, FloatsKey a0) -> IMP::Floats
7548 get_value(SecondaryStructureResidue self, IntsKey a0) -> IMP::Ints
7549 get_value(SecondaryStructureResidue self, StringKey a0) -> IMP::String
7550 get_value(SecondaryStructureResidue self, ParticleIndexKey a0) -> Particle
7551 get_value(SecondaryStructureResidue self, ObjectKey a0) -> Object
7553 return _IMP_atom.SecondaryStructureResidue_get_value(self, *args)
7556 def set_value(self, *args):
7558 set_value(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
7559 set_value(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
7560 set_value(SecondaryStructureResidue self, FloatsKey a0, IMP::Floats a1)
7561 set_value(SecondaryStructureResidue self, IntsKey a0, IMP::Ints a1)
7562 set_value(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
7563 set_value(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
7564 set_value(SecondaryStructureResidue self, ObjectKey a0, Object a1)
7566 return _IMP_atom.SecondaryStructureResidue_set_value(self, *args)
7569 def remove_attribute(self, *args):
7571 remove_attribute(SecondaryStructureResidue self, FloatKey a0)
7572 remove_attribute(SecondaryStructureResidue self, IntKey a0)
7573 remove_attribute(SecondaryStructureResidue self, FloatsKey a0)
7574 remove_attribute(SecondaryStructureResidue self, IntsKey a0)
7575 remove_attribute(SecondaryStructureResidue self, StringKey a0)
7576 remove_attribute(SecondaryStructureResidue self, ParticleIndexKey a0)
7577 remove_attribute(SecondaryStructureResidue self, ObjectKey a0)
7579 return _IMP_atom.SecondaryStructureResidue_remove_attribute(self, *args)
7582 def has_attribute(self, *args):
7584 has_attribute(SecondaryStructureResidue self, FloatKey a0) -> bool
7585 has_attribute(SecondaryStructureResidue self, IntKey a0) -> bool
7586 has_attribute(SecondaryStructureResidue self, FloatsKey a0) -> bool
7587 has_attribute(SecondaryStructureResidue self, IntsKey a0) -> bool
7588 has_attribute(SecondaryStructureResidue self, StringKey a0) -> bool
7589 has_attribute(SecondaryStructureResidue self, ParticleIndexKey a0) -> bool
7590 has_attribute(SecondaryStructureResidue self, ObjectKey a0) -> bool
7592 return _IMP_atom.SecondaryStructureResidue_has_attribute(self, *args)
7595 def get_derivative(self, a0):
7596 """get_derivative(SecondaryStructureResidue self, FloatKey a0) -> double"""
7597 return _IMP_atom.SecondaryStructureResidue_get_derivative(self, a0)
7601 """get_name(SecondaryStructureResidue self) -> std::string"""
7602 return _IMP_atom.SecondaryStructureResidue_get_name(self)
7605 def clear_caches(self):
7606 """clear_caches(SecondaryStructureResidue self)"""
7607 return _IMP_atom.SecondaryStructureResidue_clear_caches(self)
7610 def set_name(self, a0):
7611 """set_name(SecondaryStructureResidue self, std::string a0)"""
7612 return _IMP_atom.SecondaryStructureResidue_set_name(self, a0)
7616 """set_check_level(SecondaryStructureResidue self, IMP::CheckLevel a0)"""
7617 return _IMP_atom.SecondaryStructureResidue_set_check_level(self, a0)
7620 def add_to_derivative(self, a0, a1, a2):
7621 """add_to_derivative(SecondaryStructureResidue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7622 return _IMP_atom.SecondaryStructureResidue_add_to_derivative(self, a0, a1, a2)
7625 def set_is_optimized(self, a0, a1):
7626 """set_is_optimized(SecondaryStructureResidue self, FloatKey a0, bool a1)"""
7627 return _IMP_atom.SecondaryStructureResidue_set_is_optimized(self, a0, a1)
7630 def get_is_optimized(self, a0):
7631 """get_is_optimized(SecondaryStructureResidue self, FloatKey a0) -> bool"""
7632 return _IMP_atom.SecondaryStructureResidue_get_is_optimized(self, a0)
7636 """get_check_level(SecondaryStructureResidue self) -> IMP::CheckLevel"""
7637 return _IMP_atom.SecondaryStructureResidue_get_check_level(self)
7640 def __eq__(self, *args):
7642 __eq__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7643 __eq__(SecondaryStructureResidue self, Particle d) -> bool
7645 return _IMP_atom.SecondaryStructureResidue___eq__(self, *args)
7648 def __ne__(self, *args):
7650 __ne__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7651 __ne__(SecondaryStructureResidue self, Particle d) -> bool
7653 return _IMP_atom.SecondaryStructureResidue___ne__(self, *args)
7656 def __le__(self, *args):
7658 __le__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7659 __le__(SecondaryStructureResidue self, Particle d) -> bool
7661 return _IMP_atom.SecondaryStructureResidue___le__(self, *args)
7664 def __lt__(self, *args):
7666 __lt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7667 __lt__(SecondaryStructureResidue self, Particle d) -> bool
7669 return _IMP_atom.SecondaryStructureResidue___lt__(self, *args)
7672 def __ge__(self, *args):
7674 __ge__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7675 __ge__(SecondaryStructureResidue self, Particle d) -> bool
7677 return _IMP_atom.SecondaryStructureResidue___ge__(self, *args)
7680 def __gt__(self, *args):
7682 __gt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7683 __gt__(SecondaryStructureResidue self, Particle d) -> bool
7685 return _IMP_atom.SecondaryStructureResidue___gt__(self, *args)
7689 """__hash__(SecondaryStructureResidue self) -> std::size_t"""
7690 return _IMP_atom.SecondaryStructureResidue___hash__(self)
7694 """__str__(SecondaryStructureResidue self) -> std::string"""
7695 return _IMP_atom.SecondaryStructureResidue___str__(self)
7699 """__repr__(SecondaryStructureResidue self) -> std::string"""
7700 return _IMP_atom.SecondaryStructureResidue___repr__(self)
7702 __swig_destroy__ = _IMP_atom.delete_SecondaryStructureResidue
7703 __del__ =
lambda self:
None
7704 SecondaryStructureResidue_swigregister = _IMP_atom.SecondaryStructureResidue_swigregister
7705 SecondaryStructureResidue_swigregister(SecondaryStructureResidue)
7707 def SecondaryStructureResidue_setup_particle(*args):
7709 setup_particle(Model m, ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7710 setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7711 SecondaryStructureResidue_setup_particle(Particle res_p) -> SecondaryStructureResidue
7713 return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
7715 def SecondaryStructureResidue_get_is_setup(*args):
7717 get_is_setup(_ParticleAdaptor p) -> bool
7718 SecondaryStructureResidue_get_is_setup(Model m, ParticleIndex pi) -> bool
7720 return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
7722 def SecondaryStructureResidue_get_prob_helix_key():
7723 """SecondaryStructureResidue_get_prob_helix_key() -> FloatKey"""
7724 return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
7726 def SecondaryStructureResidue_get_prob_strand_key():
7727 """SecondaryStructureResidue_get_prob_strand_key() -> FloatKey"""
7728 return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
7730 def SecondaryStructureResidue_get_prob_coil_key():
7731 """SecondaryStructureResidue_get_prob_coil_key() -> FloatKey"""
7732 return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
7737 setup_coarse_secondary_structure_residue(IMP::Particles const & ssr_ps, Model mdl, bool winner_takes_all_per_res=False) -> SecondaryStructureResidue
7738 setup_coarse_secondary_structure_residue(IMP::Particles const & ssr_ps, Model mdl) -> SecondaryStructureResidue
7740 return _IMP_atom.setup_coarse_secondary_structure_residue(ssr_ps, mdl, winner_takes_all_per_res)
7744 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
7745 setup_coarse_secondary_structure_residues(IMP::Particles const & ssr_ps, Model mdl, int coarse_factor, int start_res_num) -> IMP::atom::SecondaryStructureResidues
7747 return _IMP_atom.setup_coarse_secondary_structure_residues(ssr_ps, mdl, coarse_factor, start_res_num, winner_takes_all_per_res)
7750 """get_secondary_structure_match_score(SecondaryStructureResidue ssr1, SecondaryStructureResidue ssr2) -> IMP::Float"""
7751 return _IMP_atom.get_secondary_structure_match_score(ssr1, ssr2)
7753 def read_psipred(*args):
7755 read_psipred(TextInput inf, Model mdl) -> IMP::atom::SecondaryStructureResidues
7756 read_psipred(TextInput inf, IMP::Particles ps) -> IMP::atom::SecondaryStructureResidues
7758 return _IMP_atom.read_psipred(*args)
7760 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> class"""
7761 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7762 __repr__ = _swig_repr
7764 def __init__(self, *args):
7766 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0, std::string name) -> _ADopeBase
7767 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0) -> _ADopeBase
7769 this = _IMP_atom.new__ADopeBase(*args)
7771 self.this.append(this)
7775 def do_get_inputs(self, m, pis):
7776 """do_get_inputs(_ADopeBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7777 return _IMP_atom._ADopeBase_do_get_inputs(self, m, pis)
7780 def get_score_functor(self):
7781 """get_score_functor(_ADopeBase self) -> Dope"""
7782 return _IMP_atom._ADopeBase_get_score_functor(self)
7785 def get_version_info(self):
7786 """get_version_info(_ADopeBase self) -> VersionInfo"""
7787 return _IMP_atom._ADopeBase_get_version_info(self)
7789 _ADopeBase_swigregister = _IMP_atom._ADopeBase_swigregister
7790 _ADopeBase_swigregister(_ADopeBase)
7793 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::DopeType,false,true,false)>)> class"""
7794 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7795 __repr__ = _swig_repr
7797 def __init__(self, *args):
7799 __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
7800 __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
7802 this = _IMP_atom.new__BDopeBase(*args)
7804 self.this.append(this)
7808 def do_get_inputs(self, m, pis):
7809 """do_get_inputs(_BDopeBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7810 return _IMP_atom._BDopeBase_do_get_inputs(self, m, pis)
7813 def get_score_functor(self):
7814 """get_score_functor(_BDopeBase self) -> _DopeBase"""
7815 return _IMP_atom._BDopeBase_get_score_functor(self)
7818 def get_version_info(self):
7819 """get_version_info(_BDopeBase self) -> VersionInfo"""
7820 return _IMP_atom._BDopeBase_get_version_info(self)
7822 _BDopeBase_swigregister = _IMP_atom._BDopeBase_swigregister
7823 _BDopeBase_swigregister(_BDopeBase)
7826 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::LoopStatistical)> class"""
7827 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7828 __repr__ = _swig_repr
7830 def __init__(self, *args):
7832 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::LoopStatistical)> self, LoopStatistical t0, std::string name) -> _ALoopStatisticalBase
7833 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::LoopStatistical)> self, LoopStatistical t0) -> _ALoopStatisticalBase
7835 this = _IMP_atom.new__ALoopStatisticalBase(*args)
7837 self.this.append(this)
7841 def do_get_inputs(self, m, pis):
7842 """do_get_inputs(_ALoopStatisticalBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7843 return _IMP_atom._ALoopStatisticalBase_do_get_inputs(self, m, pis)
7846 def get_score_functor(self):
7847 """get_score_functor(_ALoopStatisticalBase self) -> LoopStatistical"""
7848 return _IMP_atom._ALoopStatisticalBase_get_score_functor(self)
7851 def get_version_info(self):
7852 """get_version_info(_ALoopStatisticalBase self) -> VersionInfo"""
7853 return _IMP_atom._ALoopStatisticalBase_get_version_info(self)
7855 _ALoopStatisticalBase_swigregister = _IMP_atom._ALoopStatisticalBase_swigregister
7856 _ALoopStatisticalBase_swigregister(_ALoopStatisticalBase)
7859 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::LoopStatisticalType,false,true,false)>)> class"""
7860 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7861 __repr__ = _swig_repr
7863 def __init__(self, *args):
7865 __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
7866 __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
7868 this = _IMP_atom.new__BLoopStatisticalBase(*args)
7870 self.this.append(this)
7874 def do_get_inputs(self, m, pis):
7875 """do_get_inputs(_BLoopStatisticalBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7876 return _IMP_atom._BLoopStatisticalBase_do_get_inputs(self, m, pis)
7879 def get_score_functor(self):
7880 """get_score_functor(_BLoopStatisticalBase self) -> _LoopStatisticalBase"""
7881 return _IMP_atom._BLoopStatisticalBase_get_score_functor(self)
7884 def get_version_info(self):
7885 """get_version_info(_BLoopStatisticalBase self) -> VersionInfo"""
7886 return _IMP_atom._BLoopStatisticalBase_get_version_info(self)
7888 _BLoopStatisticalBase_swigregister = _IMP_atom._BLoopStatisticalBase_swigregister
7889 _BLoopStatisticalBase_swigregister(_BLoopStatisticalBase)
7892 """Proxy of C++ IMP::score_functor::DistancePairScoreWithCache<(IMP::score_functor::OrientedSoap)> class"""
7893 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7894 __repr__ = _swig_repr
7896 def __init__(self, *args):
7898 __init__(IMP::score_functor::DistancePairScoreWithCache<(IMP::score_functor::OrientedSoap)> self, IMP::score_functor::DistancePairScoreWithCache< IMP::score_functor::OrientedSoap >::DistanceScore const & t0, std::string name) -> _OrientedSoapBase
7899 __init__(IMP::score_functor::DistancePairScoreWithCache<(IMP::score_functor::OrientedSoap)> self, IMP::score_functor::DistancePairScoreWithCache< IMP::score_functor::OrientedSoap >::DistanceScore const & t0) -> _OrientedSoapBase
7901 this = _IMP_atom.new__OrientedSoapBase(*args)
7903 self.this.append(this)
7907 def do_get_inputs(self, m, pis):
7908 """do_get_inputs(_OrientedSoapBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7909 return _IMP_atom._OrientedSoapBase_do_get_inputs(self, m, pis)
7912 def get_score_functor(self):
7913 """get_score_functor(_OrientedSoapBase self) -> IMP::score_functor::OrientedSoap &"""
7914 return _IMP_atom._OrientedSoapBase_get_score_functor(self)
7917 def get_version_info(self):
7918 """get_version_info(_OrientedSoapBase self) -> VersionInfo"""
7919 return _IMP_atom._OrientedSoapBase_get_version_info(self)
7921 _OrientedSoapBase_swigregister = _IMP_atom._OrientedSoapBase_swigregister
7922 _OrientedSoapBase_swigregister(_OrientedSoapBase)
7925 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::ProteinLigandType,true,false)>)> class"""
7926 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7927 __repr__ = _swig_repr
7929 def __init__(self, *args):
7931 __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
7932 __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
7934 this = _IMP_atom.new__SPSFTB(*args)
7936 self.this.append(this)
7940 def do_get_inputs(self, m, pis):
7941 """do_get_inputs(_SPSFTB self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7942 return _IMP_atom._SPSFTB_do_get_inputs(self, m, pis)
7945 def get_score_functor(self):
7946 """get_score_functor(_SPSFTB self) -> IMP::score_functor::Statistical< IMP::atom::ProteinLigandType,true,false,false > &"""
7947 return _IMP_atom._SPSFTB_get_score_functor(self)
7950 def get_version_info(self):
7951 """get_version_info(_SPSFTB self) -> VersionInfo"""
7952 return _IMP_atom._SPSFTB_get_version_info(self)
7954 _SPSFTB_swigregister = _IMP_atom._SPSFTB_swigregister
7955 _SPSFTB_swigregister(_SPSFTB)
7957 class _SPSTF(_SPSFTB):
7958 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> class"""
7959 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7960 __repr__ = _swig_repr
7962 def __init__(self, *args):
7964 __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file) -> _SPSTF
7965 __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSTF
7967 this = _IMP_atom.new__SPSTF(*args)
7969 self.this.append(this)
7972 __swig_destroy__ = _IMP_atom.delete__SPSTF
7973 __del__ =
lambda self:
None
7974 _SPSTF_swigregister = _IMP_atom._SPSTF_swigregister
7975 _SPSTF_swigregister(_SPSTF)
7977 class _SPSFT(_BDopeBase):
7978 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> class"""
7979 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7980 __repr__ = _swig_repr
7982 def __init__(self, *args):
7984 __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file) -> _SPSFT
7985 __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSFT
7987 this = _IMP_atom.new__SPSFT(*args)
7989 self.this.append(this)
7992 __swig_destroy__ = _IMP_atom.delete__SPSFT
7993 __del__ =
lambda self:
None
7994 _SPSFT_swigregister = _IMP_atom._SPSFT_swigregister
7995 _SPSFT_swigregister(_SPSFT)
7997 class _SPSFTL(_BLoopStatisticalBase):
7998 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::LoopStatisticalType,false,true)> class"""
7999 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8000 __repr__ = _swig_repr
8002 def __init__(self, *args):
8004 __init__(IMP::core::StatisticalPairScore<(IMP::atom::LoopStatisticalType,false,true)> self, IntKey k, double threshold, TextInput data_file) -> _SPSFTL
8005 __init__(IMP::core::StatisticalPairScore<(IMP::atom::LoopStatisticalType,false,true)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSFTL
8007 this = _IMP_atom.new__SPSFTL(*args)
8009 self.this.append(this)
8012 __swig_destroy__ = _IMP_atom.delete__SPSFTL
8013 __del__ =
lambda self:
None
8014 _SPSFTL_swigregister = _IMP_atom._SPSFTL_swigregister
8015 _SPSFTL_swigregister(_SPSFTL)
8017 class ProteinLigandAtomPairScore(_SPSTF):
8018 """Proxy of C++ IMP::atom::ProteinLigandAtomPairScore class"""
8019 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8021 def __init__(self, *args):
8023 __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold) -> ProteinLigandAtomPairScore
8024 __init__(IMP::atom::ProteinLigandAtomPairScore self) -> ProteinLigandAtomPairScore
8025 __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold, TextInput data_file) -> ProteinLigandAtomPairScore
8027 this = _IMP_atom.new_ProteinLigandAtomPairScore(*args)
8029 self.this.append(this)
8033 def get_maximum_distance(self):
8034 """get_maximum_distance(ProteinLigandAtomPairScore self) -> double"""
8035 return _IMP_atom.ProteinLigandAtomPairScore_get_maximum_distance(self)
8039 """__str__(ProteinLigandAtomPairScore self) -> std::string"""
8040 return _IMP_atom.ProteinLigandAtomPairScore___str__(self)
8044 """__repr__(ProteinLigandAtomPairScore self) -> std::string"""
8045 return _IMP_atom.ProteinLigandAtomPairScore___repr__(self)
8050 return _object_cast_to_ProteinLigandAtomPairScore(o)
8052 __swig_destroy__ = _IMP_atom.delete_ProteinLigandAtomPairScore
8053 __del__ =
lambda self:
None
8054 ProteinLigandAtomPairScore_swigregister = _IMP_atom.ProteinLigandAtomPairScore_swigregister
8055 ProteinLigandAtomPairScore_swigregister(ProteinLigandAtomPairScore)
8058 """Proxy of C++ IMP::atom::ProteinLigandRestraint class"""
8059 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8061 def __init__(self, *args):
8063 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold) -> ProteinLigandRestraint
8064 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand) -> ProteinLigandRestraint
8065 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold, TextInput data_file) -> ProteinLigandRestraint
8067 this = _IMP_atom.new_ProteinLigandRestraint(*args)
8069 self.this.append(this)
8074 """__str__(ProteinLigandRestraint self) -> std::string"""
8075 return _IMP_atom.ProteinLigandRestraint___str__(self)
8079 """__repr__(ProteinLigandRestraint self) -> std::string"""
8080 return _IMP_atom.ProteinLigandRestraint___repr__(self)
8085 return _object_cast_to_ProteinLigandRestraint(o)
8087 __swig_destroy__ = _IMP_atom.delete_ProteinLigandRestraint
8088 __del__ =
lambda self:
None
8089 ProteinLigandRestraint_swigregister = _IMP_atom.ProteinLigandRestraint_swigregister
8090 ProteinLigandRestraint_swigregister(ProteinLigandRestraint)
8094 """add_protein_ligand_score_data(Hierarchy h)"""
8095 return _IMP_atom.add_protein_ligand_score_data(h)
8096 class AtomType(IMP._Value):
8097 """Proxy of C++ IMP::Key<(8974343)> class"""
8098 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8100 def __init__(self, *args):
8102 __init__(IMP::Key<(8974343)> self) -> AtomType
8103 __init__(IMP::Key<(8974343)> self, std::string const & c, bool is_implicit_add_permitted=True) -> AtomType
8104 __init__(IMP::Key<(8974343)> self, std::string const & c) -> AtomType
8105 __init__(IMP::Key<(8974343)> self, unsigned int i) -> AtomType
8107 this = _IMP_atom.new_AtomType(*args)
8109 self.this.append(this)
8114 """add_key(std::string sc) -> unsigned int"""
8115 return _IMP_atom.AtomType_add_key(sc)
8117 add_key = staticmethod(add_key)
8119 def get_key_exists(sc):
8120 """get_key_exists(std::string sc) -> bool"""
8121 return _IMP_atom.AtomType_get_key_exists(sc)
8123 get_key_exists = staticmethod(get_key_exists)
8125 def get_string(self):
8126 """get_string(AtomType self) -> std::string const"""
8127 return _IMP_atom.AtomType_get_string(self)
8130 def __cmp__(self, o):
8131 """__cmp__(AtomType self, AtomType o) -> int"""
8132 return _IMP_atom.AtomType___cmp__(self, o)
8135 def __eq__(self, o):
8136 """__eq__(AtomType self, AtomType o) -> bool"""
8137 return _IMP_atom.AtomType___eq__(self, o)
8140 def __ne__(self, o):
8141 """__ne__(AtomType self, AtomType o) -> bool"""
8142 return _IMP_atom.AtomType___ne__(self, o)
8145 def __lt__(self, o):
8146 """__lt__(AtomType self, AtomType o) -> bool"""
8147 return _IMP_atom.AtomType___lt__(self, o)
8150 def __gt__(self, o):
8151 """__gt__(AtomType self, AtomType o) -> bool"""
8152 return _IMP_atom.AtomType___gt__(self, o)
8155 def __ge__(self, o):
8156 """__ge__(AtomType self, AtomType o) -> bool"""
8157 return _IMP_atom.AtomType___ge__(self, o)
8160 def __le__(self, o):
8161 """__le__(AtomType self, AtomType o) -> bool"""
8162 return _IMP_atom.AtomType___le__(self, o)
8166 """__hash__(AtomType self) -> std::size_t"""
8167 return _IMP_atom.AtomType___hash__(self)
8170 def show(self, *args):
8172 show(AtomType self, _ostream out)
8175 return _IMP_atom.AtomType_show(self, *args)
8178 def add_alias(old_key, new_name):
8179 """add_alias(AtomType old_key, std::string new_name) -> AtomType"""
8180 return _IMP_atom.AtomType_add_alias(old_key, new_name)
8182 add_alias = staticmethod(add_alias)
8184 def get_number_of_keys():
8185 """get_number_of_keys() -> unsigned int"""
8186 return _IMP_atom.AtomType_get_number_of_keys()
8188 get_number_of_keys = staticmethod(get_number_of_keys)
8191 """get_index(AtomType self) -> unsigned int"""
8192 return _IMP_atom.AtomType_get_index(self)
8196 """show_all(_ostream out)"""
8197 return _IMP_atom.AtomType_show_all(out)
8199 show_all = staticmethod(show_all)
8201 def get_all_strings():
8202 """get_all_strings() -> IMP::Vector< std::string >"""
8203 return _IMP_atom.AtomType_get_all_strings()
8205 get_all_strings = staticmethod(get_all_strings)
8207 def get_number_unique():
8208 """get_number_unique() -> unsigned int"""
8209 return _IMP_atom.AtomType_get_number_unique()
8211 get_number_unique = staticmethod(get_number_unique)
8214 """__str__(AtomType self) -> std::string"""
8215 return _IMP_atom.AtomType___str__(self)
8219 """__repr__(AtomType self) -> std::string"""
8220 return _IMP_atom.AtomType___repr__(self)
8222 __swig_destroy__ = _IMP_atom.delete_AtomType
8223 __del__ =
lambda self:
None
8224 AtomType_swigregister = _IMP_atom.AtomType_swigregister
8225 AtomType_swigregister(AtomType)
8227 def AtomType_add_key(sc):
8228 """AtomType_add_key(std::string sc) -> unsigned int"""
8229 return _IMP_atom.AtomType_add_key(sc)
8231 def AtomType_get_key_exists(sc):
8232 """AtomType_get_key_exists(std::string sc) -> bool"""
8233 return _IMP_atom.AtomType_get_key_exists(sc)
8235 def AtomType_add_alias(old_key, new_name):
8236 """AtomType_add_alias(AtomType old_key, std::string new_name) -> AtomType"""
8237 return _IMP_atom.AtomType_add_alias(old_key, new_name)
8239 def AtomType_get_number_of_keys():
8240 """AtomType_get_number_of_keys() -> unsigned int"""
8241 return _IMP_atom.AtomType_get_number_of_keys()
8243 def AtomType_show_all(out):
8244 """AtomType_show_all(_ostream out)"""
8245 return _IMP_atom.AtomType_show_all(out)
8247 def AtomType_get_all_strings():
8248 """AtomType_get_all_strings() -> IMP::Vector< std::string >"""
8249 return _IMP_atom.AtomType_get_all_strings()
8251 def AtomType_get_number_unique():
8252 """AtomType_get_number_unique() -> unsigned int"""
8253 return _IMP_atom.AtomType_get_number_unique()
8255 class ResidueType(IMP._Value):
8256 """Proxy of C++ IMP::Key<(90784334)> class"""
8257 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8259 def __init__(self, *args):
8261 __init__(IMP::Key<(90784334)> self) -> ResidueType
8262 __init__(IMP::Key<(90784334)> self, std::string const & c, bool is_implicit_add_permitted=True) -> ResidueType
8263 __init__(IMP::Key<(90784334)> self, std::string const & c) -> ResidueType
8264 __init__(IMP::Key<(90784334)> self, unsigned int i) -> ResidueType
8266 this = _IMP_atom.new_ResidueType(*args)
8268 self.this.append(this)
8273 """add_key(std::string sc) -> unsigned int"""
8274 return _IMP_atom.ResidueType_add_key(sc)
8276 add_key = staticmethod(add_key)
8278 def get_key_exists(sc):
8279 """get_key_exists(std::string sc) -> bool"""
8280 return _IMP_atom.ResidueType_get_key_exists(sc)
8282 get_key_exists = staticmethod(get_key_exists)
8284 def get_string(self):
8285 """get_string(ResidueType self) -> std::string const"""
8286 return _IMP_atom.ResidueType_get_string(self)
8289 def __cmp__(self, o):
8290 """__cmp__(ResidueType self, ResidueType o) -> int"""
8291 return _IMP_atom.ResidueType___cmp__(self, o)
8294 def __eq__(self, o):
8295 """__eq__(ResidueType self, ResidueType o) -> bool"""
8296 return _IMP_atom.ResidueType___eq__(self, o)
8299 def __ne__(self, o):
8300 """__ne__(ResidueType self, ResidueType o) -> bool"""
8301 return _IMP_atom.ResidueType___ne__(self, o)
8304 def __lt__(self, o):
8305 """__lt__(ResidueType self, ResidueType o) -> bool"""
8306 return _IMP_atom.ResidueType___lt__(self, o)
8309 def __gt__(self, o):
8310 """__gt__(ResidueType self, ResidueType o) -> bool"""
8311 return _IMP_atom.ResidueType___gt__(self, o)
8314 def __ge__(self, o):
8315 """__ge__(ResidueType self, ResidueType o) -> bool"""
8316 return _IMP_atom.ResidueType___ge__(self, o)
8319 def __le__(self, o):
8320 """__le__(ResidueType self, ResidueType o) -> bool"""
8321 return _IMP_atom.ResidueType___le__(self, o)
8325 """__hash__(ResidueType self) -> std::size_t"""
8326 return _IMP_atom.ResidueType___hash__(self)
8329 def show(self, *args):
8331 show(ResidueType self, _ostream out)
8332 show(ResidueType self)
8334 return _IMP_atom.ResidueType_show(self, *args)
8337 def add_alias(old_key, new_name):
8338 """add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
8339 return _IMP_atom.ResidueType_add_alias(old_key, new_name)
8341 add_alias = staticmethod(add_alias)
8343 def get_number_of_keys():
8344 """get_number_of_keys() -> unsigned int"""
8345 return _IMP_atom.ResidueType_get_number_of_keys()
8347 get_number_of_keys = staticmethod(get_number_of_keys)
8350 """get_index(ResidueType self) -> unsigned int"""
8351 return _IMP_atom.ResidueType_get_index(self)
8355 """show_all(_ostream out)"""
8356 return _IMP_atom.ResidueType_show_all(out)
8358 show_all = staticmethod(show_all)
8360 def get_all_strings():
8361 """get_all_strings() -> IMP::Vector< std::string >"""
8362 return _IMP_atom.ResidueType_get_all_strings()
8364 get_all_strings = staticmethod(get_all_strings)
8366 def get_number_unique():
8367 """get_number_unique() -> unsigned int"""
8368 return _IMP_atom.ResidueType_get_number_unique()
8370 get_number_unique = staticmethod(get_number_unique)
8373 """__str__(ResidueType self) -> std::string"""
8374 return _IMP_atom.ResidueType___str__(self)
8378 """__repr__(ResidueType self) -> std::string"""
8379 return _IMP_atom.ResidueType___repr__(self)
8381 __swig_destroy__ = _IMP_atom.delete_ResidueType
8382 __del__ =
lambda self:
None
8383 ResidueType_swigregister = _IMP_atom.ResidueType_swigregister
8384 ResidueType_swigregister(ResidueType)
8386 def ResidueType_add_key(sc):
8387 """ResidueType_add_key(std::string sc) -> unsigned int"""
8388 return _IMP_atom.ResidueType_add_key(sc)
8390 def ResidueType_get_key_exists(sc):
8391 """ResidueType_get_key_exists(std::string sc) -> bool"""
8392 return _IMP_atom.ResidueType_get_key_exists(sc)
8394 def ResidueType_add_alias(old_key, new_name):
8395 """ResidueType_add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
8396 return _IMP_atom.ResidueType_add_alias(old_key, new_name)
8398 def ResidueType_get_number_of_keys():
8399 """ResidueType_get_number_of_keys() -> unsigned int"""
8400 return _IMP_atom.ResidueType_get_number_of_keys()
8402 def ResidueType_show_all(out):
8403 """ResidueType_show_all(_ostream out)"""
8404 return _IMP_atom.ResidueType_show_all(out)
8406 def ResidueType_get_all_strings():
8407 """ResidueType_get_all_strings() -> IMP::Vector< std::string >"""
8408 return _IMP_atom.ResidueType_get_all_strings()
8410 def ResidueType_get_number_unique():
8411 """ResidueType_get_number_unique() -> unsigned int"""
8412 return _IMP_atom.ResidueType_get_number_unique()
8414 class ChainType(IMP._Value):
8415 """Proxy of C++ IMP::Key<(90784336)> class"""
8416 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8418 def __init__(self, *args):
8420 __init__(IMP::Key<(90784336)> self) -> ChainType
8421 __init__(IMP::Key<(90784336)> self, std::string const & c, bool is_implicit_add_permitted=True) -> ChainType
8422 __init__(IMP::Key<(90784336)> self, std::string const & c) -> ChainType
8423 __init__(IMP::Key<(90784336)> self, unsigned int i) -> ChainType
8425 this = _IMP_atom.new_ChainType(*args)
8427 self.this.append(this)
8432 """add_key(std::string sc) -> unsigned int"""
8433 return _IMP_atom.ChainType_add_key(sc)
8435 add_key = staticmethod(add_key)
8437 def get_key_exists(sc):
8438 """get_key_exists(std::string sc) -> bool"""
8439 return _IMP_atom.ChainType_get_key_exists(sc)
8441 get_key_exists = staticmethod(get_key_exists)
8443 def get_string(self):
8444 """get_string(ChainType self) -> std::string const"""
8445 return _IMP_atom.ChainType_get_string(self)
8448 def __cmp__(self, o):
8449 """__cmp__(ChainType self, ChainType o) -> int"""
8450 return _IMP_atom.ChainType___cmp__(self, o)
8453 def __eq__(self, o):
8454 """__eq__(ChainType self, ChainType o) -> bool"""
8455 return _IMP_atom.ChainType___eq__(self, o)
8458 def __ne__(self, o):
8459 """__ne__(ChainType self, ChainType o) -> bool"""
8460 return _IMP_atom.ChainType___ne__(self, o)
8463 def __lt__(self, o):
8464 """__lt__(ChainType self, ChainType o) -> bool"""
8465 return _IMP_atom.ChainType___lt__(self, o)
8468 def __gt__(self, o):
8469 """__gt__(ChainType self, ChainType o) -> bool"""
8470 return _IMP_atom.ChainType___gt__(self, o)
8473 def __ge__(self, o):
8474 """__ge__(ChainType self, ChainType o) -> bool"""
8475 return _IMP_atom.ChainType___ge__(self, o)
8478 def __le__(self, o):
8479 """__le__(ChainType self, ChainType o) -> bool"""
8480 return _IMP_atom.ChainType___le__(self, o)
8484 """__hash__(ChainType self) -> std::size_t"""
8485 return _IMP_atom.ChainType___hash__(self)
8488 def show(self, *args):
8490 show(ChainType self, _ostream out)
8491 show(ChainType self)
8493 return _IMP_atom.ChainType_show(self, *args)
8496 def add_alias(old_key, new_name):
8497 """add_alias(ChainType old_key, std::string new_name) -> ChainType"""
8498 return _IMP_atom.ChainType_add_alias(old_key, new_name)
8500 add_alias = staticmethod(add_alias)
8502 def get_number_of_keys():
8503 """get_number_of_keys() -> unsigned int"""
8504 return _IMP_atom.ChainType_get_number_of_keys()
8506 get_number_of_keys = staticmethod(get_number_of_keys)
8509 """get_index(ChainType self) -> unsigned int"""
8510 return _IMP_atom.ChainType_get_index(self)
8514 """show_all(_ostream out)"""
8515 return _IMP_atom.ChainType_show_all(out)
8517 show_all = staticmethod(show_all)
8519 def get_all_strings():
8520 """get_all_strings() -> IMP::Vector< std::string >"""
8521 return _IMP_atom.ChainType_get_all_strings()
8523 get_all_strings = staticmethod(get_all_strings)
8525 def get_number_unique():
8526 """get_number_unique() -> unsigned int"""
8527 return _IMP_atom.ChainType_get_number_unique()
8529 get_number_unique = staticmethod(get_number_unique)
8532 """__str__(ChainType self) -> std::string"""
8533 return _IMP_atom.ChainType___str__(self)
8537 """__repr__(ChainType self) -> std::string"""
8538 return _IMP_atom.ChainType___repr__(self)
8540 __swig_destroy__ = _IMP_atom.delete_ChainType
8541 __del__ =
lambda self:
None
8542 ChainType_swigregister = _IMP_atom.ChainType_swigregister
8543 ChainType_swigregister(ChainType)
8545 def ChainType_add_key(sc):
8546 """ChainType_add_key(std::string sc) -> unsigned int"""
8547 return _IMP_atom.ChainType_add_key(sc)
8549 def ChainType_get_key_exists(sc):
8550 """ChainType_get_key_exists(std::string sc) -> bool"""
8551 return _IMP_atom.ChainType_get_key_exists(sc)
8553 def ChainType_add_alias(old_key, new_name):
8554 """ChainType_add_alias(ChainType old_key, std::string new_name) -> ChainType"""
8555 return _IMP_atom.ChainType_add_alias(old_key, new_name)
8557 def ChainType_get_number_of_keys():
8558 """ChainType_get_number_of_keys() -> unsigned int"""
8559 return _IMP_atom.ChainType_get_number_of_keys()
8561 def ChainType_show_all(out):
8562 """ChainType_show_all(_ostream out)"""
8563 return _IMP_atom.ChainType_show_all(out)
8565 def ChainType_get_all_strings():
8566 """ChainType_get_all_strings() -> IMP::Vector< std::string >"""
8567 return _IMP_atom.ChainType_get_all_strings()
8569 def ChainType_get_number_unique():
8570 """ChainType_get_number_unique() -> unsigned int"""
8571 return _IMP_atom.ChainType_get_number_unique()
8574 _IMP_atom.UNKNOWN_ELEMENT_swigconstant(_IMP_atom)
8575 UNKNOWN_ELEMENT = _IMP_atom.UNKNOWN_ELEMENT
8577 _IMP_atom.OH_swigconstant(_IMP_atom)
8580 _IMP_atom.H2O_swigconstant(_IMP_atom)
8583 _IMP_atom.H_swigconstant(_IMP_atom)
8586 _IMP_atom.He_swigconstant(_IMP_atom)
8589 _IMP_atom.Li_swigconstant(_IMP_atom)
8592 _IMP_atom.Be_swigconstant(_IMP_atom)
8595 _IMP_atom.B_swigconstant(_IMP_atom)
8598 _IMP_atom.C_swigconstant(_IMP_atom)
8601 _IMP_atom.N_swigconstant(_IMP_atom)
8604 _IMP_atom.O_swigconstant(_IMP_atom)
8607 _IMP_atom.F_swigconstant(_IMP_atom)
8610 _IMP_atom.Ne_swigconstant(_IMP_atom)
8613 _IMP_atom.Na_swigconstant(_IMP_atom)
8616 _IMP_atom.Mg_swigconstant(_IMP_atom)
8619 _IMP_atom.Al_swigconstant(_IMP_atom)
8622 _IMP_atom.Si_swigconstant(_IMP_atom)
8625 _IMP_atom.P_swigconstant(_IMP_atom)
8628 _IMP_atom.S_swigconstant(_IMP_atom)
8631 _IMP_atom.Cl_swigconstant(_IMP_atom)
8634 _IMP_atom.Ar_swigconstant(_IMP_atom)
8637 _IMP_atom.K_swigconstant(_IMP_atom)
8640 _IMP_atom.Ca_swigconstant(_IMP_atom)
8643 _IMP_atom.Sc_swigconstant(_IMP_atom)
8646 _IMP_atom.Ti_swigconstant(_IMP_atom)
8649 _IMP_atom.V_swigconstant(_IMP_atom)
8652 _IMP_atom.Cr_swigconstant(_IMP_atom)
8655 _IMP_atom.Mn_swigconstant(_IMP_atom)
8658 _IMP_atom.Fe_swigconstant(_IMP_atom)
8661 _IMP_atom.Co_swigconstant(_IMP_atom)
8664 _IMP_atom.Ni_swigconstant(_IMP_atom)
8667 _IMP_atom.Cu_swigconstant(_IMP_atom)
8670 _IMP_atom.Zn_swigconstant(_IMP_atom)
8673 _IMP_atom.Ga_swigconstant(_IMP_atom)
8676 _IMP_atom.Ge_swigconstant(_IMP_atom)
8679 _IMP_atom.As_swigconstant(_IMP_atom)
8682 _IMP_atom.Se_swigconstant(_IMP_atom)
8685 _IMP_atom.Br_swigconstant(_IMP_atom)
8688 _IMP_atom.Kr_swigconstant(_IMP_atom)
8691 _IMP_atom.Rb_swigconstant(_IMP_atom)
8694 _IMP_atom.Sr_swigconstant(_IMP_atom)
8697 _IMP_atom.Y_swigconstant(_IMP_atom)
8700 _IMP_atom.Zr_swigconstant(_IMP_atom)
8703 _IMP_atom.Nb_swigconstant(_IMP_atom)
8706 _IMP_atom.Mo_swigconstant(_IMP_atom)
8709 _IMP_atom.Tc_swigconstant(_IMP_atom)
8712 _IMP_atom.Ru_swigconstant(_IMP_atom)
8715 _IMP_atom.Rh_swigconstant(_IMP_atom)
8718 _IMP_atom.Pd_swigconstant(_IMP_atom)
8721 _IMP_atom.Ag_swigconstant(_IMP_atom)
8724 _IMP_atom.Cd_swigconstant(_IMP_atom)
8727 _IMP_atom.In_swigconstant(_IMP_atom)
8730 _IMP_atom.Sn_swigconstant(_IMP_atom)
8733 _IMP_atom.Sb_swigconstant(_IMP_atom)
8736 _IMP_atom.Te_swigconstant(_IMP_atom)
8739 _IMP_atom.I_swigconstant(_IMP_atom)
8742 _IMP_atom.Xe_swigconstant(_IMP_atom)
8745 _IMP_atom.Cs_swigconstant(_IMP_atom)
8748 _IMP_atom.Ba_swigconstant(_IMP_atom)
8751 _IMP_atom.La_swigconstant(_IMP_atom)
8754 _IMP_atom.Ce_swigconstant(_IMP_atom)
8757 _IMP_atom.Pr_swigconstant(_IMP_atom)
8760 _IMP_atom.Nd_swigconstant(_IMP_atom)
8763 _IMP_atom.Pm_swigconstant(_IMP_atom)
8766 _IMP_atom.Sm_swigconstant(_IMP_atom)
8769 _IMP_atom.Eu_swigconstant(_IMP_atom)
8772 _IMP_atom.Gd_swigconstant(_IMP_atom)
8775 _IMP_atom.Tb_swigconstant(_IMP_atom)
8778 _IMP_atom.Dy_swigconstant(_IMP_atom)
8781 _IMP_atom.Ho_swigconstant(_IMP_atom)
8784 _IMP_atom.Er_swigconstant(_IMP_atom)
8787 _IMP_atom.Tm_swigconstant(_IMP_atom)
8790 _IMP_atom.Yb_swigconstant(_IMP_atom)
8793 _IMP_atom.Lu_swigconstant(_IMP_atom)
8796 _IMP_atom.Hf_swigconstant(_IMP_atom)
8799 _IMP_atom.Ta_swigconstant(_IMP_atom)
8802 _IMP_atom.W_swigconstant(_IMP_atom)
8805 _IMP_atom.Re_swigconstant(_IMP_atom)
8808 _IMP_atom.Os_swigconstant(_IMP_atom)
8811 _IMP_atom.Ir_swigconstant(_IMP_atom)
8814 _IMP_atom.Pt_swigconstant(_IMP_atom)
8817 _IMP_atom.Au_swigconstant(_IMP_atom)
8820 _IMP_atom.Hg_swigconstant(_IMP_atom)
8823 _IMP_atom.Tl_swigconstant(_IMP_atom)
8826 _IMP_atom.Pb_swigconstant(_IMP_atom)
8829 _IMP_atom.Bi_swigconstant(_IMP_atom)
8832 _IMP_atom.Po_swigconstant(_IMP_atom)
8835 _IMP_atom.At_swigconstant(_IMP_atom)
8838 _IMP_atom.Rn_swigconstant(_IMP_atom)
8841 _IMP_atom.Fr_swigconstant(_IMP_atom)
8844 _IMP_atom.Ra_swigconstant(_IMP_atom)
8847 _IMP_atom.Ac_swigconstant(_IMP_atom)
8850 _IMP_atom.Th_swigconstant(_IMP_atom)
8853 _IMP_atom.Pa_swigconstant(_IMP_atom)
8856 _IMP_atom.U_swigconstant(_IMP_atom)
8859 _IMP_atom.Np_swigconstant(_IMP_atom)
8862 _IMP_atom.Pu_swigconstant(_IMP_atom)
8865 _IMP_atom.Am_swigconstant(_IMP_atom)
8868 _IMP_atom.Cm_swigconstant(_IMP_atom)
8871 _IMP_atom.Bk_swigconstant(_IMP_atom)
8874 _IMP_atom.Cf_swigconstant(_IMP_atom)
8877 _IMP_atom.Es_swigconstant(_IMP_atom)
8880 _IMP_atom.Fm_swigconstant(_IMP_atom)
8883 _IMP_atom.Md_swigconstant(_IMP_atom)
8886 _IMP_atom.No_swigconstant(_IMP_atom)
8889 _IMP_atom.Lr_swigconstant(_IMP_atom)
8892 _IMP_atom.Db_swigconstant(_IMP_atom)
8895 _IMP_atom.Jl_swigconstant(_IMP_atom)
8898 _IMP_atom.Rf_swigconstant(_IMP_atom)
8901 _IMP_atom.NUMBER_OF_ELEMENTS_swigconstant(_IMP_atom)
8902 NUMBER_OF_ELEMENTS = _IMP_atom.NUMBER_OF_ELEMENTS
8905 """hash_value(IMP::atom::Element e) -> size_t"""
8906 return _IMP_atom.hash_value(e)
8907 class ElementTable(object):
8908 """Proxy of C++ IMP::atom::ElementTable class"""
8909 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8910 __repr__ = _swig_repr
8913 """__init__(IMP::atom::ElementTable self) -> ElementTable"""
8914 this = _IMP_atom.new_ElementTable()
8916 self.this.append(this)
8920 def get_element(self, s):
8921 """get_element(ElementTable self, std::string const & s) -> IMP::atom::Element"""
8922 return _IMP_atom.ElementTable_get_element(self, s)
8925 def get_name(self, e):
8926 """get_name(ElementTable self, IMP::atom::Element e) -> std::string"""
8927 return _IMP_atom.ElementTable_get_name(self, e)
8931 """get_mass(ElementTable self, IMP::atom::Element e) -> IMP::Float"""
8932 return _IMP_atom.ElementTable_get_mass(self, e)
8934 __swig_destroy__ = _IMP_atom.delete_ElementTable
8935 __del__ =
lambda self:
None
8936 ElementTable_swigregister = _IMP_atom.ElementTable_swigregister
8937 ElementTable_swigregister(ElementTable)
8940 def get_element_table():
8941 """get_element_table() -> ElementTable"""
8942 return _IMP_atom.get_element_table()
8943 class Atom(Hierarchy):
8944 """Proxy of C++ IMP::atom::Atom class"""
8945 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8947 def __init__(self, *args):
8949 __init__(IMP::atom::Atom self) -> Atom
8950 __init__(IMP::atom::Atom self, Model m, ParticleIndex id) -> Atom
8951 __init__(IMP::atom::Atom self, _ParticleAdaptor d) -> Atom
8953 this = _IMP_atom.new_Atom(*args)
8955 self.this.append(this)
8959 def show(self, *args):
8961 show(Atom self, _ostream out)
8964 return _IMP_atom.Atom_show(self, *args)
8967 def setup_particle(*args):
8969 setup_particle(Model m, ParticleIndex pi, Atom other) -> Atom
8970 setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
8971 setup_particle(Model m, ParticleIndex pi, AtomType atom_type) -> Atom
8972 setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
8974 return _IMP_atom.Atom_setup_particle(*args)
8976 setup_particle = staticmethod(setup_particle)
8978 def get_is_setup(*args):
8980 get_is_setup(_ParticleAdaptor p) -> bool
8981 get_is_setup(Model m, ParticleIndex pi) -> bool
8983 return _IMP_atom.Atom_get_is_setup(*args)
8985 get_is_setup = staticmethod(get_is_setup)
8987 def get_atom_type(self):
8988 """get_atom_type(Atom self) -> AtomType"""
8989 return _IMP_atom.Atom_get_atom_type(self)
8992 def set_atom_type(self, t):
8993 """set_atom_type(Atom self, AtomType t)"""
8994 return _IMP_atom.Atom_set_atom_type(self, t)
8997 def get_element(self):
8998 """get_element(Atom self) -> IMP::atom::Element"""
8999 return _IMP_atom.Atom_get_element(self)
9002 def set_element(self, e):
9003 """set_element(Atom self, IMP::atom::Element e)"""
9004 return _IMP_atom.Atom_set_element(self, e)
9007 def get_occupancy(self):
9008 """get_occupancy(Atom self) -> double"""
9009 return _IMP_atom.Atom_get_occupancy(self)
9012 def set_occupancy(self, occupancy):
9013 """set_occupancy(Atom self, double occupancy)"""
9014 return _IMP_atom.Atom_set_occupancy(self, occupancy)
9017 def get_temperature_factor(self):
9018 """get_temperature_factor(Atom self) -> double"""
9019 return _IMP_atom.Atom_get_temperature_factor(self)
9022 def set_temperature_factor(self, tempFactor):
9023 """set_temperature_factor(Atom self, double tempFactor)"""
9024 return _IMP_atom.Atom_set_temperature_factor(self, tempFactor)
9027 def get_input_index(self):
9028 """get_input_index(Atom self) -> IMP::Int"""
9029 return _IMP_atom.Atom_get_input_index(self)
9032 def set_input_index(self, t):
9033 """set_input_index(Atom self, IMP::Int t)"""
9034 return _IMP_atom.Atom_set_input_index(self, t)
9037 def get_atom_type_key():
9038 """get_atom_type_key() -> IntKey"""
9039 return _IMP_atom.Atom_get_atom_type_key()
9041 get_atom_type_key = staticmethod(get_atom_type_key)
9043 def get_element_key():
9044 """get_element_key() -> IntKey"""
9045 return _IMP_atom.Atom_get_element_key()
9047 get_element_key = staticmethod(get_element_key)
9049 def get_input_index_key():
9050 """get_input_index_key() -> IntKey"""
9051 return _IMP_atom.Atom_get_input_index_key()
9053 get_input_index_key = staticmethod(get_input_index_key)
9055 def get_occupancy_key():
9056 """get_occupancy_key() -> FloatKey"""
9057 return _IMP_atom.Atom_get_occupancy_key()
9059 get_occupancy_key = staticmethod(get_occupancy_key)
9061 def get_temperature_factor_key():
9062 """get_temperature_factor_key() -> FloatKey"""
9063 return _IMP_atom.Atom_get_temperature_factor_key()
9065 get_temperature_factor_key = staticmethod(get_temperature_factor_key)
9067 def add_attribute(self, *args):
9069 add_attribute(Atom self, FloatKey k, IMP::Float v, bool opt)
9070 add_attribute(Atom self, FloatKey a0, IMP::Float a1)
9071 add_attribute(Atom self, IntKey a0, IMP::Int a1)
9072 add_attribute(Atom self, FloatsKey a0, IMP::Floats a1)
9073 add_attribute(Atom self, IntsKey a0, IMP::Ints a1)
9074 add_attribute(Atom self, StringKey a0, IMP::String a1)
9075 add_attribute(Atom self, ParticleIndexKey a0, Particle a1)
9076 add_attribute(Atom self, ObjectKey a0, Object a1)
9078 return _IMP_atom.Atom_add_attribute(self, *args)
9081 def get_value(self, *args):
9083 get_value(Atom self, FloatKey a0) -> IMP::Float
9084 get_value(Atom self, IntKey a0) -> IMP::Int
9085 get_value(Atom self, FloatsKey a0) -> IMP::Floats
9086 get_value(Atom self, IntsKey a0) -> IMP::Ints
9087 get_value(Atom self, StringKey a0) -> IMP::String
9088 get_value(Atom self, ParticleIndexKey a0) -> Particle
9089 get_value(Atom self, ObjectKey a0) -> Object
9091 return _IMP_atom.Atom_get_value(self, *args)
9094 def set_value(self, *args):
9096 set_value(Atom self, FloatKey a0, IMP::Float a1)
9097 set_value(Atom self, IntKey a0, IMP::Int a1)
9098 set_value(Atom self, FloatsKey a0, IMP::Floats a1)
9099 set_value(Atom self, IntsKey a0, IMP::Ints a1)
9100 set_value(Atom self, StringKey a0, IMP::String a1)
9101 set_value(Atom self, ParticleIndexKey a0, Particle a1)
9102 set_value(Atom self, ObjectKey a0, Object a1)
9104 return _IMP_atom.Atom_set_value(self, *args)
9107 def remove_attribute(self, *args):
9109 remove_attribute(Atom self, FloatKey a0)
9110 remove_attribute(Atom self, IntKey a0)
9111 remove_attribute(Atom self, FloatsKey a0)
9112 remove_attribute(Atom self, IntsKey a0)
9113 remove_attribute(Atom self, StringKey a0)
9114 remove_attribute(Atom self, ParticleIndexKey a0)
9115 remove_attribute(Atom self, ObjectKey a0)
9117 return _IMP_atom.Atom_remove_attribute(self, *args)
9120 def has_attribute(self, *args):
9122 has_attribute(Atom self, FloatKey a0) -> bool
9123 has_attribute(Atom self, IntKey a0) -> bool
9124 has_attribute(Atom self, FloatsKey a0) -> bool
9125 has_attribute(Atom self, IntsKey a0) -> bool
9126 has_attribute(Atom self, StringKey a0) -> bool
9127 has_attribute(Atom self, ParticleIndexKey a0) -> bool
9128 has_attribute(Atom self, ObjectKey a0) -> bool
9130 return _IMP_atom.Atom_has_attribute(self, *args)
9133 def get_derivative(self, a0):
9134 """get_derivative(Atom self, FloatKey a0) -> double"""
9135 return _IMP_atom.Atom_get_derivative(self, a0)
9139 """get_name(Atom self) -> std::string"""
9140 return _IMP_atom.Atom_get_name(self)
9143 def clear_caches(self):
9144 """clear_caches(Atom self)"""
9145 return _IMP_atom.Atom_clear_caches(self)
9148 def set_name(self, a0):
9149 """set_name(Atom self, std::string a0)"""
9150 return _IMP_atom.Atom_set_name(self, a0)
9154 """set_check_level(Atom self, IMP::CheckLevel a0)"""
9155 return _IMP_atom.Atom_set_check_level(self, a0)
9158 def add_to_derivative(self, a0, a1, a2):
9159 """add_to_derivative(Atom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
9160 return _IMP_atom.Atom_add_to_derivative(self, a0, a1, a2)
9163 def set_is_optimized(self, a0, a1):
9164 """set_is_optimized(Atom self, FloatKey a0, bool a1)"""
9165 return _IMP_atom.Atom_set_is_optimized(self, a0, a1)
9168 def get_is_optimized(self, a0):
9169 """get_is_optimized(Atom self, FloatKey a0) -> bool"""
9170 return _IMP_atom.Atom_get_is_optimized(self, a0)
9174 """get_check_level(Atom self) -> IMP::CheckLevel"""
9175 return _IMP_atom.Atom_get_check_level(self)
9178 def __eq__(self, *args):
9180 __eq__(Atom self, Atom o) -> bool
9181 __eq__(Atom self, Particle d) -> bool
9183 return _IMP_atom.Atom___eq__(self, *args)
9186 def __ne__(self, *args):
9188 __ne__(Atom self, Atom o) -> bool
9189 __ne__(Atom self, Particle d) -> bool
9191 return _IMP_atom.Atom___ne__(self, *args)
9194 def __le__(self, *args):
9196 __le__(Atom self, Atom o) -> bool
9197 __le__(Atom self, Particle d) -> bool
9199 return _IMP_atom.Atom___le__(self, *args)
9202 def __lt__(self, *args):
9204 __lt__(Atom self, Atom o) -> bool
9205 __lt__(Atom self, Particle d) -> bool
9207 return _IMP_atom.Atom___lt__(self, *args)
9210 def __ge__(self, *args):
9212 __ge__(Atom self, Atom o) -> bool
9213 __ge__(Atom self, Particle d) -> bool
9215 return _IMP_atom.Atom___ge__(self, *args)
9218 def __gt__(self, *args):
9220 __gt__(Atom self, Atom o) -> bool
9221 __gt__(Atom self, Particle d) -> bool
9223 return _IMP_atom.Atom___gt__(self, *args)
9227 """__hash__(Atom self) -> std::size_t"""
9228 return _IMP_atom.Atom___hash__(self)
9232 """__str__(Atom self) -> std::string"""
9233 return _IMP_atom.Atom___str__(self)
9237 """__repr__(Atom self) -> std::string"""
9238 return _IMP_atom.Atom___repr__(self)
9240 __swig_destroy__ = _IMP_atom.delete_Atom
9241 __del__ =
lambda self:
None
9242 Atom_swigregister = _IMP_atom.Atom_swigregister
9243 Atom_swigregister(Atom)
9244 AT_UNKNOWN = cvar.AT_UNKNOWN
9254 AT_HA1 = cvar.AT_HA1
9255 AT_HA2 = cvar.AT_HA2
9256 AT_HA3 = cvar.AT_HA3
9259 AT_HB1 = cvar.AT_HB1
9260 AT_HB2 = cvar.AT_HB2
9261 AT_HB3 = cvar.AT_HB3
9262 AT_OXT = cvar.AT_OXT
9263 AT_CH3 = cvar.AT_CH3
9266 AT_CG1 = cvar.AT_CG1
9267 AT_CG2 = cvar.AT_CG2
9269 AT_HG1 = cvar.AT_HG1
9270 AT_HG2 = cvar.AT_HG2
9271 AT_HG3 = cvar.AT_HG3
9272 AT_HG11 = cvar.AT_HG11
9273 AT_HG21 = cvar.AT_HG21
9274 AT_HG31 = cvar.AT_HG31
9275 AT_HG12 = cvar.AT_HG12
9276 AT_HG13 = cvar.AT_HG13
9277 AT_HG22 = cvar.AT_HG22
9278 AT_HG23 = cvar.AT_HG23
9279 AT_HG32 = cvar.AT_HG32
9281 AT_OG1 = cvar.AT_OG1
9284 AT_CD1 = cvar.AT_CD1
9285 AT_CD2 = cvar.AT_CD2
9287 AT_HD1 = cvar.AT_HD1
9288 AT_HD2 = cvar.AT_HD2
9289 AT_HD3 = cvar.AT_HD3
9290 AT_HD11 = cvar.AT_HD11
9291 AT_HD21 = cvar.AT_HD21
9292 AT_HD31 = cvar.AT_HD31
9293 AT_HD12 = cvar.AT_HD12
9294 AT_HD13 = cvar.AT_HD13
9295 AT_HD22 = cvar.AT_HD22
9296 AT_HD23 = cvar.AT_HD23
9297 AT_HD32 = cvar.AT_HD32
9299 AT_OD1 = cvar.AT_OD1
9300 AT_OD2 = cvar.AT_OD2
9301 AT_ND1 = cvar.AT_ND1
9302 AT_ND2 = cvar.AT_ND2
9304 AT_CE1 = cvar.AT_CE1
9305 AT_CE2 = cvar.AT_CE2
9306 AT_CE3 = cvar.AT_CE3
9308 AT_HE1 = cvar.AT_HE1
9309 AT_HE2 = cvar.AT_HE2
9310 AT_HE3 = cvar.AT_HE3
9311 AT_HE21 = cvar.AT_HE21
9312 AT_HE22 = cvar.AT_HE22
9313 AT_OE1 = cvar.AT_OE1
9314 AT_OE2 = cvar.AT_OE2
9316 AT_NE1 = cvar.AT_NE1
9317 AT_NE2 = cvar.AT_NE2
9319 AT_CZ2 = cvar.AT_CZ2
9320 AT_CZ3 = cvar.AT_CZ3
9323 AT_HZ1 = cvar.AT_HZ1
9324 AT_HZ2 = cvar.AT_HZ2
9325 AT_HZ3 = cvar.AT_HZ3
9326 AT_CH2 = cvar.AT_CH2
9327 AT_NH1 = cvar.AT_NH1
9328 AT_NH2 = cvar.AT_NH2
9331 AT_HH11 = cvar.AT_HH11
9332 AT_HH21 = cvar.AT_HH21
9333 AT_HH2 = cvar.AT_HH2
9334 AT_HH12 = cvar.AT_HH12
9335 AT_HH22 = cvar.AT_HH22
9336 AT_HH13 = cvar.AT_HH13
9337 AT_HH23 = cvar.AT_HH23
9338 AT_HH33 = cvar.AT_HH33
9340 AT_OP1 = cvar.AT_OP1
9341 AT_OP2 = cvar.AT_OP2
9342 AT_OP3 = cvar.AT_OP3
9343 AT_O5p = cvar.AT_O5p
9344 AT_C5p = cvar.AT_C5p
9345 AT_H5p = cvar.AT_H5p
9346 AT_H5pp = cvar.AT_H5pp
9347 AT_C4p = cvar.AT_C4p
9348 AT_H4p = cvar.AT_H4p
9349 AT_O4p = cvar.AT_O4p
9350 AT_C1p = cvar.AT_C1p
9351 AT_H1p = cvar.AT_H1p
9352 AT_C3p = cvar.AT_C3p
9353 AT_H3p = cvar.AT_H3p
9354 AT_O3p = cvar.AT_O3p
9355 AT_C2p = cvar.AT_C2p
9356 AT_H2p = cvar.AT_H2p
9357 AT_H2pp = cvar.AT_H2pp
9358 AT_O2p = cvar.AT_O2p
9359 AT_HO2p = cvar.AT_HO2p
9371 AT_H61 = cvar.AT_H61
9372 AT_H62 = cvar.AT_H62
9376 AT_H21 = cvar.AT_H21
9377 AT_H22 = cvar.AT_H22
9382 AT_H41 = cvar.AT_H41
9383 AT_H42 = cvar.AT_H42
9386 AT_H71 = cvar.AT_H71
9387 AT_H72 = cvar.AT_H72
9388 AT_H73 = cvar.AT_H73
9389 AT_O1A = cvar.AT_O1A
9390 AT_O2A = cvar.AT_O2A
9391 AT_O3A = cvar.AT_O3A
9392 AT_O1B = cvar.AT_O1B
9393 AT_O2B = cvar.AT_O2B
9394 AT_O3B = cvar.AT_O3B
9396 def Atom_setup_particle(*args):
9398 setup_particle(Model m, ParticleIndex pi, Atom other) -> Atom
9399 setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
9400 setup_particle(Model m, ParticleIndex pi, AtomType atom_type) -> Atom
9401 Atom_setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
9403 return _IMP_atom.Atom_setup_particle(*args)
9405 def Atom_get_is_setup(*args):
9407 get_is_setup(_ParticleAdaptor p) -> bool
9408 Atom_get_is_setup(Model m, ParticleIndex pi) -> bool
9410 return _IMP_atom.Atom_get_is_setup(*args)
9412 def Atom_get_atom_type_key():
9413 """Atom_get_atom_type_key() -> IntKey"""
9414 return _IMP_atom.Atom_get_atom_type_key()
9416 def Atom_get_element_key():
9417 """Atom_get_element_key() -> IntKey"""
9418 return _IMP_atom.Atom_get_element_key()
9420 def Atom_get_input_index_key():
9421 """Atom_get_input_index_key() -> IntKey"""
9422 return _IMP_atom.Atom_get_input_index_key()
9424 def Atom_get_occupancy_key():
9425 """Atom_get_occupancy_key() -> FloatKey"""
9426 return _IMP_atom.Atom_get_occupancy_key()
9428 def Atom_get_temperature_factor_key():
9429 """Atom_get_temperature_factor_key() -> FloatKey"""
9430 return _IMP_atom.Atom_get_temperature_factor_key()
9435 get_residue(Hierarchy mhd, unsigned int index) -> Hierarchy
9436 get_residue(Atom d, bool nothrow=False) -> Residue
9437 get_residue(Atom d) -> Residue
9439 return _IMP_atom.get_residue(*args)
9442 """get_atom(Residue rd, AtomType at) -> Atom"""
9443 return _IMP_atom.get_atom(rd, at)
9446 """add_atom_type(std::string name, IMP::atom::Element e) -> AtomType"""
9447 return _IMP_atom.add_atom_type(name, e)
9449 def get_element_for_atom_type(at):
9450 """get_element_for_atom_type(AtomType at) -> IMP::atom::Element"""
9451 return _IMP_atom.get_element_for_atom_type(at)
9454 """get_atom_type_exists(std::string name) -> bool"""
9455 return _IMP_atom.get_atom_type_exists(name)
9456 class Residue(Hierarchy):
9457 """Proxy of C++ IMP::atom::Residue class"""
9458 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9460 def __init__(self, *args):
9462 __init__(IMP::atom::Residue self) -> Residue
9463 __init__(IMP::atom::Residue self, Model m, ParticleIndex id) -> Residue
9464 __init__(IMP::atom::Residue self, _ParticleAdaptor d) -> Residue
9466 this = _IMP_atom.new_Residue(*args)
9468 self.this.append(this)
9472 def show(self, *args):
9474 show(Residue self, _ostream out)
9477 return _IMP_atom.Residue_show(self, *args)
9480 def setup_particle(*args):
9482 setup_particle(Model m, ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
9483 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
9484 setup_particle(Model m, ParticleIndex pi, ResidueType t, int index) -> Residue
9485 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
9486 setup_particle(Model m, ParticleIndex pi, ResidueType t) -> Residue
9487 setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
9488 setup_particle(Model m, ParticleIndex pi, Residue other) -> Residue
9489 setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
9491 return _IMP_atom.Residue_setup_particle(*args)
9493 setup_particle = staticmethod(setup_particle)
9495 def get_is_setup(*args):
9497 get_is_setup(_ParticleAdaptor p) -> bool
9498 get_is_setup(Model m, ParticleIndex pi) -> bool
9500 return _IMP_atom.Residue_get_is_setup(*args)
9502 get_is_setup = staticmethod(get_is_setup)
9504 def get_residue_type(self):
9505 """get_residue_type(Residue self) -> ResidueType"""
9506 return _IMP_atom.Residue_get_residue_type(self)
9509 def set_residue_type(self, t):
9510 """set_residue_type(Residue self, ResidueType t)"""
9511 return _IMP_atom.Residue_set_residue_type(self, t)
9514 def get_is_protein(self):
9515 """get_is_protein(Residue self) -> bool"""
9516 return _IMP_atom.Residue_get_is_protein(self)
9519 def get_is_dna(self):
9520 """get_is_dna(Residue self) -> bool"""
9521 return _IMP_atom.Residue_get_is_dna(self)
9524 def get_is_rna(self):
9525 """get_is_rna(Residue self) -> bool"""
9526 return _IMP_atom.Residue_get_is_rna(self)
9530 """get_index(Residue self) -> IMP::Int"""
9531 return _IMP_atom.Residue_get_index(self)
9534 def set_index(self, t):
9535 """set_index(Residue self, IMP::Int t)"""
9536 return _IMP_atom.Residue_set_index(self, t)
9539 def get_insertion_code(self):
9540 """get_insertion_code(Residue self) -> char"""
9541 return _IMP_atom.Residue_get_insertion_code(self)
9544 def set_insertion_code(self, insertion_code):
9545 """set_insertion_code(Residue self, char insertion_code)"""
9546 return _IMP_atom.Residue_set_insertion_code(self, insertion_code)
9549 def get_index_key():
9550 """get_index_key() -> IntKey"""
9551 return _IMP_atom.Residue_get_index_key()
9553 get_index_key = staticmethod(get_index_key)
9555 def get_residue_type_key():
9556 """get_residue_type_key() -> IntKey"""
9557 return _IMP_atom.Residue_get_residue_type_key()
9559 get_residue_type_key = staticmethod(get_residue_type_key)
9561 def get_insertion_code_key():
9562 """get_insertion_code_key() -> IntKey"""
9563 return _IMP_atom.Residue_get_insertion_code_key()
9565 get_insertion_code_key = staticmethod(get_insertion_code_key)
9567 def get_type_changed_key():
9568 """get_type_changed_key() -> TriggerKey"""
9569 return _IMP_atom.Residue_get_type_changed_key()
9571 get_type_changed_key = staticmethod(get_type_changed_key)
9573 def add_attribute(self, *args):
9575 add_attribute(Residue self, FloatKey k, IMP::Float v, bool opt)
9576 add_attribute(Residue self, FloatKey a0, IMP::Float a1)
9577 add_attribute(Residue self, IntKey a0, IMP::Int a1)
9578 add_attribute(Residue self, FloatsKey a0, IMP::Floats a1)
9579 add_attribute(Residue self, IntsKey a0, IMP::Ints a1)
9580 add_attribute(Residue self, StringKey a0, IMP::String a1)
9581 add_attribute(Residue self, ParticleIndexKey a0, Particle a1)
9582 add_attribute(Residue self, ObjectKey a0, Object a1)
9584 return _IMP_atom.Residue_add_attribute(self, *args)
9587 def get_value(self, *args):
9589 get_value(Residue self, FloatKey a0) -> IMP::Float
9590 get_value(Residue self, IntKey a0) -> IMP::Int
9591 get_value(Residue self, FloatsKey a0) -> IMP::Floats
9592 get_value(Residue self, IntsKey a0) -> IMP::Ints
9593 get_value(Residue self, StringKey a0) -> IMP::String
9594 get_value(Residue self, ParticleIndexKey a0) -> Particle
9595 get_value(Residue self, ObjectKey a0) -> Object
9597 return _IMP_atom.Residue_get_value(self, *args)
9600 def set_value(self, *args):
9602 set_value(Residue self, FloatKey a0, IMP::Float a1)
9603 set_value(Residue self, IntKey a0, IMP::Int a1)
9604 set_value(Residue self, FloatsKey a0, IMP::Floats a1)
9605 set_value(Residue self, IntsKey a0, IMP::Ints a1)
9606 set_value(Residue self, StringKey a0, IMP::String a1)
9607 set_value(Residue self, ParticleIndexKey a0, Particle a1)
9608 set_value(Residue self, ObjectKey a0, Object a1)
9610 return _IMP_atom.Residue_set_value(self, *args)
9613 def remove_attribute(self, *args):
9615 remove_attribute(Residue self, FloatKey a0)
9616 remove_attribute(Residue self, IntKey a0)
9617 remove_attribute(Residue self, FloatsKey a0)
9618 remove_attribute(Residue self, IntsKey a0)
9619 remove_attribute(Residue self, StringKey a0)
9620 remove_attribute(Residue self, ParticleIndexKey a0)
9621 remove_attribute(Residue self, ObjectKey a0)
9623 return _IMP_atom.Residue_remove_attribute(self, *args)
9626 def has_attribute(self, *args):
9628 has_attribute(Residue self, FloatKey a0) -> bool
9629 has_attribute(Residue self, IntKey a0) -> bool
9630 has_attribute(Residue self, FloatsKey a0) -> bool
9631 has_attribute(Residue self, IntsKey a0) -> bool
9632 has_attribute(Residue self, StringKey a0) -> bool
9633 has_attribute(Residue self, ParticleIndexKey a0) -> bool
9634 has_attribute(Residue self, ObjectKey a0) -> bool
9636 return _IMP_atom.Residue_has_attribute(self, *args)
9639 def get_derivative(self, a0):
9640 """get_derivative(Residue self, FloatKey a0) -> double"""
9641 return _IMP_atom.Residue_get_derivative(self, a0)
9645 """get_name(Residue self) -> std::string"""
9646 return _IMP_atom.Residue_get_name(self)
9649 def clear_caches(self):
9650 """clear_caches(Residue self)"""
9651 return _IMP_atom.Residue_clear_caches(self)
9654 def set_name(self, a0):
9655 """set_name(Residue self, std::string a0)"""
9656 return _IMP_atom.Residue_set_name(self, a0)
9660 """set_check_level(Residue self, IMP::CheckLevel a0)"""
9661 return _IMP_atom.Residue_set_check_level(self, a0)
9664 def add_to_derivative(self, a0, a1, a2):
9665 """add_to_derivative(Residue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
9666 return _IMP_atom.Residue_add_to_derivative(self, a0, a1, a2)
9669 def set_is_optimized(self, a0, a1):
9670 """set_is_optimized(Residue self, FloatKey a0, bool a1)"""
9671 return _IMP_atom.Residue_set_is_optimized(self, a0, a1)
9674 def get_is_optimized(self, a0):
9675 """get_is_optimized(Residue self, FloatKey a0) -> bool"""
9676 return _IMP_atom.Residue_get_is_optimized(self, a0)
9680 """get_check_level(Residue self) -> IMP::CheckLevel"""
9681 return _IMP_atom.Residue_get_check_level(self)
9684 def __eq__(self, *args):
9686 __eq__(Residue self, Residue o) -> bool
9687 __eq__(Residue self, Particle d) -> bool
9689 return _IMP_atom.Residue___eq__(self, *args)
9692 def __ne__(self, *args):
9694 __ne__(Residue self, Residue o) -> bool
9695 __ne__(Residue self, Particle d) -> bool
9697 return _IMP_atom.Residue___ne__(self, *args)
9700 def __le__(self, *args):
9702 __le__(Residue self, Residue o) -> bool
9703 __le__(Residue self, Particle d) -> bool
9705 return _IMP_atom.Residue___le__(self, *args)
9708 def __lt__(self, *args):
9710 __lt__(Residue self, Residue o) -> bool
9711 __lt__(Residue self, Particle d) -> bool
9713 return _IMP_atom.Residue___lt__(self, *args)
9716 def __ge__(self, *args):
9718 __ge__(Residue self, Residue o) -> bool
9719 __ge__(Residue self, Particle d) -> bool
9721 return _IMP_atom.Residue___ge__(self, *args)
9724 def __gt__(self, *args):
9726 __gt__(Residue self, Residue o) -> bool
9727 __gt__(Residue self, Particle d) -> bool
9729 return _IMP_atom.Residue___gt__(self, *args)
9733 """__hash__(Residue self) -> std::size_t"""
9734 return _IMP_atom.Residue___hash__(self)
9738 """__str__(Residue self) -> std::string"""
9739 return _IMP_atom.Residue___str__(self)
9743 """__repr__(Residue self) -> std::string"""
9744 return _IMP_atom.Residue___repr__(self)
9746 __swig_destroy__ = _IMP_atom.delete_Residue
9747 __del__ =
lambda self:
None
9748 Residue_swigregister = _IMP_atom.Residue_swigregister
9749 Residue_swigregister(Residue)
9788 def Residue_setup_particle(*args):
9790 setup_particle(Model m, ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
9791 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
9792 setup_particle(Model m, ParticleIndex pi, ResidueType t, int index) -> Residue
9793 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
9794 setup_particle(Model m, ParticleIndex pi, ResidueType t) -> Residue
9795 setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
9796 setup_particle(Model m, ParticleIndex pi, Residue other) -> Residue
9797 Residue_setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
9799 return _IMP_atom.Residue_setup_particle(*args)
9801 def Residue_get_is_setup(*args):
9803 get_is_setup(_ParticleAdaptor p) -> bool
9804 Residue_get_is_setup(Model m, ParticleIndex pi) -> bool
9806 return _IMP_atom.Residue_get_is_setup(*args)
9808 def Residue_get_index_key():
9809 """Residue_get_index_key() -> IntKey"""
9810 return _IMP_atom.Residue_get_index_key()
9812 def Residue_get_residue_type_key():
9813 """Residue_get_residue_type_key() -> IntKey"""
9814 return _IMP_atom.Residue_get_residue_type_key()
9816 def Residue_get_insertion_code_key():
9817 """Residue_get_insertion_code_key() -> IntKey"""
9818 return _IMP_atom.Residue_get_insertion_code_key()
9820 def Residue_get_type_changed_key():
9821 """Residue_get_type_changed_key() -> TriggerKey"""
9822 return _IMP_atom.Residue_get_type_changed_key()
9826 """get_next_residue(Residue rd) -> Hierarchy"""
9827 return _IMP_atom.get_next_residue(rd)
9830 """get_previous_residue(Residue rd) -> Hierarchy"""
9831 return _IMP_atom.get_previous_residue(rd)
9834 """get_one_letter_code(ResidueType c) -> char"""
9835 return _IMP_atom.get_one_letter_code(c)
9837 _IMP_atom.BALLS_swigconstant(_IMP_atom)
9838 BALLS = _IMP_atom.BALLS
9840 _IMP_atom.DENSITIES_swigconstant(_IMP_atom)
9841 DENSITIES = _IMP_atom.DENSITIES
9842 class Representation(Hierarchy):
9843 """Proxy of C++ IMP::atom::Representation class"""
9844 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9846 def setup_particle(*args):
9848 setup_particle(Model m, ParticleIndex pi) -> Representation
9849 setup_particle(_ParticleAdaptor decorator) -> Representation
9850 setup_particle(Model m, ParticleIndex pi, double resolution) -> Representation
9851 setup_particle(_ParticleAdaptor decorator, double resolution) -> Representation
9852 setup_particle(Model m, ParticleIndex pi, Representation other) -> Representation
9853 setup_particle(_ParticleAdaptor decorator, Representation other) -> Representation
9855 return _IMP_atom.Representation_setup_particle(*args)
9857 setup_particle = staticmethod(setup_particle)
9859 def __init__(self, *args):
9861 __init__(IMP::atom::Representation self) -> Representation
9862 __init__(IMP::atom::Representation self, Model m, ParticleIndex id) -> Representation
9863 __init__(IMP::atom::Representation self, _ParticleAdaptor d) -> Representation
9865 this = _IMP_atom.new_Representation(*args)
9867 self.this.append(this)
9871 def show(self, *args):
9873 show(Representation self, _ostream out)
9874 show(Representation self)
9876 return _IMP_atom.Representation_show(self, *args)
9879 def get_is_setup(*args):
9881 get_is_setup(_ParticleAdaptor p) -> bool
9882 get_is_setup(Model m, ParticleIndex pi) -> bool
9884 return _IMP_atom.Representation_get_is_setup(*args)
9886 get_is_setup = staticmethod(get_is_setup)
9890 get_representation(Representation self, double resolution, IMP::atom::RepresentationType type) -> Hierarchy
9891 get_representation(Representation self, double resolution) -> Hierarchy
9893 return _IMP_atom.Representation_get_representation(self, *args)
9896 def get_representations(self, *args):
9898 get_representations(Representation self, IMP::atom::RepresentationType type) -> IMP::atom::Hierarchies
9899 get_representations(Representation self) -> IMP::atom::Hierarchies
9901 return _IMP_atom.Representation_get_representations(self, *args)
9904 def add_representation(self, *args):
9906 add_representation(Representation self, _ParticleIndexAdaptor rep, IMP::atom::RepresentationType type, double resolution=-1)
9907 add_representation(Representation self, _ParticleIndexAdaptor rep, IMP::atom::RepresentationType type)
9908 add_representation(Representation self, _ParticleIndexAdaptor rep)
9910 return _IMP_atom.Representation_add_representation(self, *args)
9913 def get_resolutions(self, *args):
9915 get_resolutions(Representation self, IMP::atom::RepresentationType type) -> IMP::Floats
9916 get_resolutions(Representation self) -> IMP::Floats
9918 return _IMP_atom.Representation_get_resolutions(self, *args)
9921 def remove_representation(self, rep):
9922 """remove_representation(Representation self, _ParticleIndexAdaptor rep)"""
9923 return _IMP_atom.Representation_remove_representation(self, rep)
9926 def update_parents(self):
9927 """update_parents(Representation self)"""
9928 return _IMP_atom.Representation_update_parents(self)
9931 def add_attribute(self, *args):
9933 add_attribute(Representation self, FloatKey k, IMP::Float v, bool opt)
9934 add_attribute(Representation self, FloatKey a0, IMP::Float a1)
9935 add_attribute(Representation self, IntKey a0, IMP::Int a1)
9936 add_attribute(Representation self, FloatsKey a0, IMP::Floats a1)
9937 add_attribute(Representation self, IntsKey a0, IMP::Ints a1)
9938 add_attribute(Representation self, StringKey a0, IMP::String a1)
9939 add_attribute(Representation self, ParticleIndexKey a0, Particle a1)
9940 add_attribute(Representation self, ObjectKey a0, Object a1)
9942 return _IMP_atom.Representation_add_attribute(self, *args)
9945 def get_value(self, *args):
9947 get_value(Representation self, FloatKey a0) -> IMP::Float
9948 get_value(Representation self, IntKey a0) -> IMP::Int
9949 get_value(Representation self, FloatsKey a0) -> IMP::Floats
9950 get_value(Representation self, IntsKey a0) -> IMP::Ints
9951 get_value(Representation self, StringKey a0) -> IMP::String
9952 get_value(Representation self, ParticleIndexKey a0) -> Particle
9953 get_value(Representation self, ObjectKey a0) -> Object
9955 return _IMP_atom.Representation_get_value(self, *args)
9958 def set_value(self, *args):
9960 set_value(Representation self, FloatKey a0, IMP::Float a1)
9961 set_value(Representation self, IntKey a0, IMP::Int a1)
9962 set_value(Representation self, FloatsKey a0, IMP::Floats a1)
9963 set_value(Representation self, IntsKey a0, IMP::Ints a1)
9964 set_value(Representation self, StringKey a0, IMP::String a1)
9965 set_value(Representation self, ParticleIndexKey a0, Particle a1)
9966 set_value(Representation self, ObjectKey a0, Object a1)
9968 return _IMP_atom.Representation_set_value(self, *args)
9971 def remove_attribute(self, *args):
9973 remove_attribute(Representation self, FloatKey a0)
9974 remove_attribute(Representation self, IntKey a0)
9975 remove_attribute(Representation self, FloatsKey a0)
9976 remove_attribute(Representation self, IntsKey a0)
9977 remove_attribute(Representation self, StringKey a0)
9978 remove_attribute(Representation self, ParticleIndexKey a0)
9979 remove_attribute(Representation self, ObjectKey a0)
9981 return _IMP_atom.Representation_remove_attribute(self, *args)
9984 def has_attribute(self, *args):
9986 has_attribute(Representation self, FloatKey a0) -> bool
9987 has_attribute(Representation self, IntKey a0) -> bool
9988 has_attribute(Representation self, FloatsKey a0) -> bool
9989 has_attribute(Representation self, IntsKey a0) -> bool
9990 has_attribute(Representation self, StringKey a0) -> bool
9991 has_attribute(Representation self, ParticleIndexKey a0) -> bool
9992 has_attribute(Representation self, ObjectKey a0) -> bool
9994 return _IMP_atom.Representation_has_attribute(self, *args)
9997 def get_derivative(self, a0):
9998 """get_derivative(Representation self, FloatKey a0) -> double"""
9999 return _IMP_atom.Representation_get_derivative(self, a0)
10002 def get_name(self):
10003 """get_name(Representation self) -> std::string"""
10004 return _IMP_atom.Representation_get_name(self)
10007 def clear_caches(self):
10008 """clear_caches(Representation self)"""
10009 return _IMP_atom.Representation_clear_caches(self)
10012 def set_name(self, a0):
10013 """set_name(Representation self, std::string a0)"""
10014 return _IMP_atom.Representation_set_name(self, a0)
10018 """set_check_level(Representation self, IMP::CheckLevel a0)"""
10019 return _IMP_atom.Representation_set_check_level(self, a0)
10022 def add_to_derivative(self, a0, a1, a2):
10023 """add_to_derivative(Representation self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
10024 return _IMP_atom.Representation_add_to_derivative(self, a0, a1, a2)
10027 def set_is_optimized(self, a0, a1):
10028 """set_is_optimized(Representation self, FloatKey a0, bool a1)"""
10029 return _IMP_atom.Representation_set_is_optimized(self, a0, a1)
10032 def get_is_optimized(self, a0):
10033 """get_is_optimized(Representation self, FloatKey a0) -> bool"""
10034 return _IMP_atom.Representation_get_is_optimized(self, a0)
10038 """get_check_level(Representation self) -> IMP::CheckLevel"""
10039 return _IMP_atom.Representation_get_check_level(self)
10042 def __eq__(self, *args):
10044 __eq__(Representation self, Representation o) -> bool
10045 __eq__(Representation self, Particle d) -> bool
10047 return _IMP_atom.Representation___eq__(self, *args)
10050 def __ne__(self, *args):
10052 __ne__(Representation self, Representation o) -> bool
10053 __ne__(Representation self, Particle d) -> bool
10055 return _IMP_atom.Representation___ne__(self, *args)
10058 def __le__(self, *args):
10060 __le__(Representation self, Representation o) -> bool
10061 __le__(Representation self, Particle d) -> bool
10063 return _IMP_atom.Representation___le__(self, *args)
10066 def __lt__(self, *args):
10068 __lt__(Representation self, Representation o) -> bool
10069 __lt__(Representation self, Particle d) -> bool
10071 return _IMP_atom.Representation___lt__(self, *args)
10074 def __ge__(self, *args):
10076 __ge__(Representation self, Representation o) -> bool
10077 __ge__(Representation self, Particle d) -> bool
10079 return _IMP_atom.Representation___ge__(self, *args)
10082 def __gt__(self, *args):
10084 __gt__(Representation self, Representation o) -> bool
10085 __gt__(Representation self, Particle d) -> bool
10087 return _IMP_atom.Representation___gt__(self, *args)
10090 def __hash__(self):
10091 """__hash__(Representation self) -> std::size_t"""
10092 return _IMP_atom.Representation___hash__(self)
10096 """__str__(Representation self) -> std::string"""
10097 return _IMP_atom.Representation___str__(self)
10100 def __repr__(self):
10101 """__repr__(Representation self) -> std::string"""
10102 return _IMP_atom.Representation___repr__(self)
10104 __swig_destroy__ = _IMP_atom.delete_Representation
10105 __del__ =
lambda self:
None
10106 Representation_swigregister = _IMP_atom.Representation_swigregister
10107 Representation_swigregister(Representation)
10108 ALL_RESOLUTIONS = cvar.ALL_RESOLUTIONS
10110 def Representation_setup_particle(*args):
10112 setup_particle(Model m, ParticleIndex pi) -> Representation
10113 setup_particle(_ParticleAdaptor decorator) -> Representation
10114 setup_particle(Model m, ParticleIndex pi, double resolution) -> Representation
10115 setup_particle(_ParticleAdaptor decorator, double resolution) -> Representation
10116 setup_particle(Model m, ParticleIndex pi, Representation other) -> Representation
10117 Representation_setup_particle(_ParticleAdaptor decorator, Representation other) -> Representation
10119 return _IMP_atom.Representation_setup_particle(*args)
10121 def Representation_get_is_setup(*args):
10123 get_is_setup(_ParticleAdaptor p) -> bool
10124 Representation_get_is_setup(Model m, ParticleIndex pi) -> bool
10126 return _IMP_atom.Representation_get_is_setup(*args)
10131 get_resolution(Model m, ParticleIndex pi) -> double
10132 get_resolution(Hierarchy h) -> double
10134 return _IMP_atom.get_resolution(*args)
10138 get_representation(Hierarchy h, bool nothrow=False) -> Representation
10139 get_representation(Hierarchy h) -> Representation
10141 return _IMP_atom.get_representation(h, nothrow)
10145 show_with_representations(Hierarchy h, _ostream out)
10146 show_with_representations(Hierarchy h)
10148 return _IMP_atom.show_with_representations(*args)
10149 class State(Hierarchy):
10150 """Proxy of C++ IMP::atom::State class"""
10151 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10153 def setup_particle(*args):
10155 setup_particle(Model m, ParticleIndex pi, unsigned int index) -> State
10156 setup_particle(_ParticleAdaptor decorator, unsigned int index) -> State
10157 setup_particle(Model m, ParticleIndex pi, State other) -> State
10158 setup_particle(_ParticleAdaptor decorator, State other) -> State
10160 return _IMP_atom.State_setup_particle(*args)
10162 setup_particle = staticmethod(setup_particle)
10164 def __init__(self, *args):
10166 __init__(IMP::atom::State self) -> State
10167 __init__(IMP::atom::State self, Model m, ParticleIndex id) -> State
10168 __init__(IMP::atom::State self, _ParticleAdaptor d) -> State
10170 this = _IMP_atom.new_State(*args)
10172 self.this.append(this)
10176 def show(self, *args):
10178 show(State self, _ostream out)
10181 return _IMP_atom.State_show(self, *args)
10184 def get_is_setup(*args):
10186 get_is_setup(_ParticleAdaptor p) -> bool
10187 get_is_setup(Model m, ParticleIndex pi) -> bool
10189 return _IMP_atom.State_get_is_setup(*args)
10191 get_is_setup = staticmethod(get_is_setup)
10194 """get_state_index(State self) -> unsigned int"""
10195 return _IMP_atom.State_get_state_index(self)
10198 def add_attribute(self, *args):
10200 add_attribute(State self, FloatKey k, IMP::Float v, bool opt)
10201 add_attribute(State self, FloatKey a0, IMP::Float a1)
10202 add_attribute(State self, IntKey a0, IMP::Int a1)
10203 add_attribute(State self, FloatsKey a0, IMP::Floats a1)
10204 add_attribute(State self, IntsKey a0, IMP::Ints a1)
10205 add_attribute(State self, StringKey a0, IMP::String a1)
10206 add_attribute(State self, ParticleIndexKey a0, Particle a1)
10207 add_attribute(State self, ObjectKey a0, Object a1)
10209 return _IMP_atom.State_add_attribute(self, *args)
10212 def get_value(self, *args):
10214 get_value(State self, FloatKey a0) -> IMP::Float
10215 get_value(State self, IntKey a0) -> IMP::Int
10216 get_value(State self, FloatsKey a0) -> IMP::Floats
10217 get_value(State self, IntsKey a0) -> IMP::Ints
10218 get_value(State self, StringKey a0) -> IMP::String
10219 get_value(State self, ParticleIndexKey a0) -> Particle
10220 get_value(State self, ObjectKey a0) -> Object
10222 return _IMP_atom.State_get_value(self, *args)
10225 def set_value(self, *args):
10227 set_value(State self, FloatKey a0, IMP::Float a1)
10228 set_value(State self, IntKey a0, IMP::Int a1)
10229 set_value(State self, FloatsKey a0, IMP::Floats a1)
10230 set_value(State self, IntsKey a0, IMP::Ints a1)
10231 set_value(State self, StringKey a0, IMP::String a1)
10232 set_value(State self, ParticleIndexKey a0, Particle a1)
10233 set_value(State self, ObjectKey a0, Object a1)
10235 return _IMP_atom.State_set_value(self, *args)
10238 def remove_attribute(self, *args):
10240 remove_attribute(State self, FloatKey a0)
10241 remove_attribute(State self, IntKey a0)
10242 remove_attribute(State self, FloatsKey a0)
10243 remove_attribute(State self, IntsKey a0)
10244 remove_attribute(State self, StringKey a0)
10245 remove_attribute(State self, ParticleIndexKey a0)
10246 remove_attribute(State self, ObjectKey a0)
10248 return _IMP_atom.State_remove_attribute(self, *args)
10251 def has_attribute(self, *args):
10253 has_attribute(State self, FloatKey a0) -> bool
10254 has_attribute(State self, IntKey a0) -> bool
10255 has_attribute(State self, FloatsKey a0) -> bool
10256 has_attribute(State self, IntsKey a0) -> bool
10257 has_attribute(State self, StringKey a0) -> bool
10258 has_attribute(State self, ParticleIndexKey a0) -> bool
10259 has_attribute(State self, ObjectKey a0) -> bool
10261 return _IMP_atom.State_has_attribute(self, *args)
10264 def get_derivative(self, a0):
10265 """get_derivative(State self, FloatKey a0) -> double"""
10266 return _IMP_atom.State_get_derivative(self, a0)
10269 def get_name(self):
10270 """get_name(State self) -> std::string"""
10271 return _IMP_atom.State_get_name(self)
10274 def clear_caches(self):
10275 """clear_caches(State self)"""
10276 return _IMP_atom.State_clear_caches(self)
10279 def set_name(self, a0):
10280 """set_name(State self, std::string a0)"""
10281 return _IMP_atom.State_set_name(self, a0)
10285 """set_check_level(State self, IMP::CheckLevel a0)"""
10286 return _IMP_atom.State_set_check_level(self, a0)
10289 def add_to_derivative(self, a0, a1, a2):
10290 """add_to_derivative(State self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
10291 return _IMP_atom.State_add_to_derivative(self, a0, a1, a2)
10294 def set_is_optimized(self, a0, a1):
10295 """set_is_optimized(State self, FloatKey a0, bool a1)"""
10296 return _IMP_atom.State_set_is_optimized(self, a0, a1)
10299 def get_is_optimized(self, a0):
10300 """get_is_optimized(State self, FloatKey a0) -> bool"""
10301 return _IMP_atom.State_get_is_optimized(self, a0)
10305 """get_check_level(State self) -> IMP::CheckLevel"""
10306 return _IMP_atom.State_get_check_level(self)
10309 def __eq__(self, *args):
10311 __eq__(State self, State o) -> bool
10312 __eq__(State self, Particle d) -> bool
10314 return _IMP_atom.State___eq__(self, *args)
10317 def __ne__(self, *args):
10319 __ne__(State self, State o) -> bool
10320 __ne__(State self, Particle d) -> bool
10322 return _IMP_atom.State___ne__(self, *args)
10325 def __le__(self, *args):
10327 __le__(State self, State o) -> bool
10328 __le__(State self, Particle d) -> bool
10330 return _IMP_atom.State___le__(self, *args)
10333 def __lt__(self, *args):
10335 __lt__(State self, State o) -> bool
10336 __lt__(State self, Particle d) -> bool
10338 return _IMP_atom.State___lt__(self, *args)
10341 def __ge__(self, *args):
10343 __ge__(State self, State o) -> bool
10344 __ge__(State self, Particle d) -> bool
10346 return _IMP_atom.State___ge__(self, *args)
10349 def __gt__(self, *args):
10351 __gt__(State self, State o) -> bool
10352 __gt__(State self, Particle d) -> bool
10354 return _IMP_atom.State___gt__(self, *args)
10357 def __hash__(self):
10358 """__hash__(State self) -> std::size_t"""
10359 return _IMP_atom.State___hash__(self)
10363 """__str__(State self) -> std::string"""
10364 return _IMP_atom.State___str__(self)
10367 def __repr__(self):
10368 """__repr__(State self) -> std::string"""
10369 return _IMP_atom.State___repr__(self)
10371 __swig_destroy__ = _IMP_atom.delete_State
10372 __del__ =
lambda self:
None
10373 State_swigregister = _IMP_atom.State_swigregister
10374 State_swigregister(State)
10376 def State_setup_particle(*args):
10378 setup_particle(Model m, ParticleIndex pi, unsigned int index) -> State
10379 setup_particle(_ParticleAdaptor decorator, unsigned int index) -> State
10380 setup_particle(Model m, ParticleIndex pi, State other) -> State
10381 State_setup_particle(_ParticleAdaptor decorator, State other) -> State
10383 return _IMP_atom.State_setup_particle(*args)
10385 def State_get_is_setup(*args):
10387 get_is_setup(_ParticleAdaptor p) -> bool
10388 State_get_is_setup(Model m, ParticleIndex pi) -> bool
10390 return _IMP_atom.State_get_is_setup(*args)
10394 """get_state_index(Hierarchy h) -> int"""
10395 return _IMP_atom.get_state_index(h)
10398 """get_phi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
10399 return _IMP_atom.get_phi_dihedral_atoms(rd)
10402 """get_psi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
10403 return _IMP_atom.get_psi_dihedral_atoms(rd)
10406 """get_omega_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
10407 return _IMP_atom.get_omega_dihedral_atoms(rd)
10410 """get_chi_dihedral_atom_types(ResidueType rt) -> IMP::Vector< IMP::atom::AtomTypes >"""
10411 return _IMP_atom.get_chi_dihedral_atom_types(rt)
10414 """get_chi_dihedral_atoms(Residue rd) -> IMP::Vector< IMP::atom::Atoms >"""
10415 return _IMP_atom.get_chi_dihedral_atoms(rd)
10418 """get_chi_dihedral_particle_indexes(Residue rd) -> IMP::ParticleIndexQuads"""
10419 return _IMP_atom.get_chi_dihedral_particle_indexes(rd)
10420 class Molecule(Hierarchy):
10421 """Proxy of C++ IMP::atom::Molecule class"""
10422 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10424 def __init__(self, *args):
10426 __init__(IMP::atom::Molecule self) -> Molecule
10427 __init__(IMP::atom::Molecule self, Model m, ParticleIndex id) -> Molecule
10428 __init__(IMP::atom::Molecule self, _ParticleAdaptor d) -> Molecule
10430 this = _IMP_atom.new_Molecule(*args)
10432 self.this.append(this)
10436 def show(self, *args):
10438 show(Molecule self, _ostream out)
10439 show(Molecule self)
10441 return _IMP_atom.Molecule_show(self, *args)
10444 def setup_particle(*args):
10446 setup_particle(Model m, ParticleIndex pi) -> Molecule
10447 setup_particle(_ParticleAdaptor decorator) -> Molecule
10448 setup_particle(Model m, ParticleIndex pi, Molecule other) -> Molecule
10449 setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
10451 return _IMP_atom.Molecule_setup_particle(*args)
10453 setup_particle = staticmethod(setup_particle)
10455 def get_is_setup(*args):
10457 get_is_setup(_ParticleAdaptor p) -> bool
10458 get_is_setup(Model m, ParticleIndex pi) -> bool
10460 return _IMP_atom.Molecule_get_is_setup(*args)
10462 get_is_setup = staticmethod(get_is_setup)
10464 def add_attribute(self, *args):
10466 add_attribute(Molecule self, FloatKey k, IMP::Float v, bool opt)
10467 add_attribute(Molecule self, FloatKey a0, IMP::Float a1)
10468 add_attribute(Molecule self, IntKey a0, IMP::Int a1)
10469 add_attribute(Molecule self, FloatsKey a0, IMP::Floats a1)
10470 add_attribute(Molecule self, IntsKey a0, IMP::Ints a1)
10471 add_attribute(Molecule self, StringKey a0, IMP::String a1)
10472 add_attribute(Molecule self, ParticleIndexKey a0, Particle a1)
10473 add_attribute(Molecule self, ObjectKey a0, Object a1)
10475 return _IMP_atom.Molecule_add_attribute(self, *args)
10478 def get_value(self, *args):
10480 get_value(Molecule self, FloatKey a0) -> IMP::Float
10481 get_value(Molecule self, IntKey a0) -> IMP::Int
10482 get_value(Molecule self, FloatsKey a0) -> IMP::Floats
10483 get_value(Molecule self, IntsKey a0) -> IMP::Ints
10484 get_value(Molecule self, StringKey a0) -> IMP::String
10485 get_value(Molecule self, ParticleIndexKey a0) -> Particle
10486 get_value(Molecule self, ObjectKey a0) -> Object
10488 return _IMP_atom.Molecule_get_value(self, *args)
10491 def set_value(self, *args):
10493 set_value(Molecule self, FloatKey a0, IMP::Float a1)
10494 set_value(Molecule self, IntKey a0, IMP::Int a1)
10495 set_value(Molecule self, FloatsKey a0, IMP::Floats a1)
10496 set_value(Molecule self, IntsKey a0, IMP::Ints a1)
10497 set_value(Molecule self, StringKey a0, IMP::String a1)
10498 set_value(Molecule self, ParticleIndexKey a0, Particle a1)
10499 set_value(Molecule self, ObjectKey a0, Object a1)
10501 return _IMP_atom.Molecule_set_value(self, *args)
10504 def remove_attribute(self, *args):
10506 remove_attribute(Molecule self, FloatKey a0)
10507 remove_attribute(Molecule self, IntKey a0)
10508 remove_attribute(Molecule self, FloatsKey a0)
10509 remove_attribute(Molecule self, IntsKey a0)
10510 remove_attribute(Molecule self, StringKey a0)
10511 remove_attribute(Molecule self, ParticleIndexKey a0)
10512 remove_attribute(Molecule self, ObjectKey a0)
10514 return _IMP_atom.Molecule_remove_attribute(self, *args)
10517 def has_attribute(self, *args):
10519 has_attribute(Molecule self, FloatKey a0) -> bool
10520 has_attribute(Molecule self, IntKey a0) -> bool
10521 has_attribute(Molecule self, FloatsKey a0) -> bool
10522 has_attribute(Molecule self, IntsKey a0) -> bool
10523 has_attribute(Molecule self, StringKey a0) -> bool
10524 has_attribute(Molecule self, ParticleIndexKey a0) -> bool
10525 has_attribute(Molecule self, ObjectKey a0) -> bool
10527 return _IMP_atom.Molecule_has_attribute(self, *args)
10530 def get_derivative(self, a0):
10531 """get_derivative(Molecule self, FloatKey a0) -> double"""
10532 return _IMP_atom.Molecule_get_derivative(self, a0)
10535 def get_name(self):
10536 """get_name(Molecule self) -> std::string"""
10537 return _IMP_atom.Molecule_get_name(self)
10540 def clear_caches(self):
10541 """clear_caches(Molecule self)"""
10542 return _IMP_atom.Molecule_clear_caches(self)
10545 def set_name(self, a0):
10546 """set_name(Molecule self, std::string a0)"""
10547 return _IMP_atom.Molecule_set_name(self, a0)
10551 """set_check_level(Molecule self, IMP::CheckLevel a0)"""
10552 return _IMP_atom.Molecule_set_check_level(self, a0)
10555 def add_to_derivative(self, a0, a1, a2):
10556 """add_to_derivative(Molecule self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
10557 return _IMP_atom.Molecule_add_to_derivative(self, a0, a1, a2)
10560 def set_is_optimized(self, a0, a1):
10561 """set_is_optimized(Molecule self, FloatKey a0, bool a1)"""
10562 return _IMP_atom.Molecule_set_is_optimized(self, a0, a1)
10565 def get_is_optimized(self, a0):
10566 """get_is_optimized(Molecule self, FloatKey a0) -> bool"""
10567 return _IMP_atom.Molecule_get_is_optimized(self, a0)
10571 """get_check_level(Molecule self) -> IMP::CheckLevel"""
10572 return _IMP_atom.Molecule_get_check_level(self)
10575 def __eq__(self, *args):
10577 __eq__(Molecule self, Molecule o) -> bool
10578 __eq__(Molecule self, Particle d) -> bool
10580 return _IMP_atom.Molecule___eq__(self, *args)
10583 def __ne__(self, *args):
10585 __ne__(Molecule self, Molecule o) -> bool
10586 __ne__(Molecule self, Particle d) -> bool
10588 return _IMP_atom.Molecule___ne__(self, *args)
10591 def __le__(self, *args):
10593 __le__(Molecule self, Molecule o) -> bool
10594 __le__(Molecule self, Particle d) -> bool
10596 return _IMP_atom.Molecule___le__(self, *args)
10599 def __lt__(self, *args):
10601 __lt__(Molecule self, Molecule o) -> bool
10602 __lt__(Molecule self, Particle d) -> bool
10604 return _IMP_atom.Molecule___lt__(self, *args)
10607 def __ge__(self, *args):
10609 __ge__(Molecule self, Molecule o) -> bool
10610 __ge__(Molecule self, Particle d) -> bool
10612 return _IMP_atom.Molecule___ge__(self, *args)
10615 def __gt__(self, *args):
10617 __gt__(Molecule self, Molecule o) -> bool
10618 __gt__(Molecule self, Particle d) -> bool
10620 return _IMP_atom.Molecule___gt__(self, *args)
10623 def __hash__(self):
10624 """__hash__(Molecule self) -> std::size_t"""
10625 return _IMP_atom.Molecule___hash__(self)
10629 """__str__(Molecule self) -> std::string"""
10630 return _IMP_atom.Molecule___str__(self)
10633 def __repr__(self):
10634 """__repr__(Molecule self) -> std::string"""
10635 return _IMP_atom.Molecule___repr__(self)
10637 __swig_destroy__ = _IMP_atom.delete_Molecule
10638 __del__ =
lambda self:
None
10639 Molecule_swigregister = _IMP_atom.Molecule_swigregister
10640 Molecule_swigregister(Molecule)
10642 def Molecule_setup_particle(*args):
10644 setup_particle(Model m, ParticleIndex pi) -> Molecule
10645 setup_particle(_ParticleAdaptor decorator) -> Molecule
10646 setup_particle(Model m, ParticleIndex pi, Molecule other) -> Molecule
10647 Molecule_setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
10649 return _IMP_atom.Molecule_setup_particle(*args)
10651 def Molecule_get_is_setup(*args):
10653 get_is_setup(_ParticleAdaptor p) -> bool
10654 Molecule_get_is_setup(Model m, ParticleIndex pi) -> bool
10656 return _IMP_atom.Molecule_get_is_setup(*args)
10660 """get_molecule_name(Hierarchy h) -> std::string"""
10661 return _IMP_atom.get_molecule_name(h)
10662 class Copy(Molecule):
10663 """Proxy of C++ IMP::atom::Copy class"""
10664 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10666 def get_copy_index_key():
10667 """get_copy_index_key() -> IntKey"""
10668 return _IMP_atom.Copy_get_copy_index_key()
10670 get_copy_index_key = staticmethod(get_copy_index_key)
10672 def __init__(self, *args):
10674 __init__(IMP::atom::Copy self) -> Copy
10675 __init__(IMP::atom::Copy self, Model m, ParticleIndex id) -> Copy
10676 __init__(IMP::atom::Copy self, _ParticleAdaptor d) -> Copy
10678 this = _IMP_atom.new_Copy(*args)
10680 self.this.append(this)
10684 def show(self, *args):
10686 show(Copy self, _ostream out)
10689 return _IMP_atom.Copy_show(self, *args)
10692 def setup_particle(*args):
10694 setup_particle(Model m, ParticleIndex pi, IMP::Int number) -> Copy
10695 setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
10697 return _IMP_atom.Copy_setup_particle(*args)
10699 setup_particle = staticmethod(setup_particle)
10701 def get_is_setup(*args):
10703 get_is_setup(_ParticleAdaptor p) -> bool
10704 get_is_setup(Model m, ParticleIndex pi) -> bool
10706 return _IMP_atom.Copy_get_is_setup(*args)
10708 get_is_setup = staticmethod(get_is_setup)
10711 """get_copy_index(Copy self) -> int"""
10712 return _IMP_atom.Copy_get_copy_index(self)
10715 def add_attribute(self, *args):
10717 add_attribute(Copy self, FloatKey k, IMP::Float v, bool opt)
10718 add_attribute(Copy self, FloatKey a0, IMP::Float a1)
10719 add_attribute(Copy self, IntKey a0, IMP::Int a1)
10720 add_attribute(Copy self, FloatsKey a0, IMP::Floats a1)
10721 add_attribute(Copy self, IntsKey a0, IMP::Ints a1)
10722 add_attribute(Copy self, StringKey a0, IMP::String a1)
10723 add_attribute(Copy self, ParticleIndexKey a0, Particle a1)
10724 add_attribute(Copy self, ObjectKey a0, Object a1)
10726 return _IMP_atom.Copy_add_attribute(self, *args)
10729 def get_value(self, *args):
10731 get_value(Copy self, FloatKey a0) -> IMP::Float
10732 get_value(Copy self, IntKey a0) -> IMP::Int
10733 get_value(Copy self, FloatsKey a0) -> IMP::Floats
10734 get_value(Copy self, IntsKey a0) -> IMP::Ints
10735 get_value(Copy self, StringKey a0) -> IMP::String
10736 get_value(Copy self, ParticleIndexKey a0) -> Particle
10737 get_value(Copy self, ObjectKey a0) -> Object
10739 return _IMP_atom.Copy_get_value(self, *args)
10742 def set_value(self, *args):
10744 set_value(Copy self, FloatKey a0, IMP::Float a1)
10745 set_value(Copy self, IntKey a0, IMP::Int a1)
10746 set_value(Copy self, FloatsKey a0, IMP::Floats a1)
10747 set_value(Copy self, IntsKey a0, IMP::Ints a1)
10748 set_value(Copy self, StringKey a0, IMP::String a1)
10749 set_value(Copy self, ParticleIndexKey a0, Particle a1)
10750 set_value(Copy self, ObjectKey a0, Object a1)
10752 return _IMP_atom.Copy_set_value(self, *args)
10755 def remove_attribute(self, *args):
10757 remove_attribute(Copy self, FloatKey a0)
10758 remove_attribute(Copy self, IntKey a0)
10759 remove_attribute(Copy self, FloatsKey a0)
10760 remove_attribute(Copy self, IntsKey a0)
10761 remove_attribute(Copy self, StringKey a0)
10762 remove_attribute(Copy self, ParticleIndexKey a0)
10763 remove_attribute(Copy self, ObjectKey a0)
10765 return _IMP_atom.Copy_remove_attribute(self, *args)
10768 def has_attribute(self, *args):
10770 has_attribute(Copy self, FloatKey a0) -> bool
10771 has_attribute(Copy self, IntKey a0) -> bool
10772 has_attribute(Copy self, FloatsKey a0) -> bool
10773 has_attribute(Copy self, IntsKey a0) -> bool
10774 has_attribute(Copy self, StringKey a0) -> bool
10775 has_attribute(Copy self, ParticleIndexKey a0) -> bool
10776 has_attribute(Copy self, ObjectKey a0) -> bool
10778 return _IMP_atom.Copy_has_attribute(self, *args)
10781 def get_derivative(self, a0):
10782 """get_derivative(Copy self, FloatKey a0) -> double"""
10783 return _IMP_atom.Copy_get_derivative(self, a0)
10786 def get_name(self):
10787 """get_name(Copy self) -> std::string"""
10788 return _IMP_atom.Copy_get_name(self)
10791 def clear_caches(self):
10792 """clear_caches(Copy self)"""
10793 return _IMP_atom.Copy_clear_caches(self)
10796 def set_name(self, a0):
10797 """set_name(Copy self, std::string a0)"""
10798 return _IMP_atom.Copy_set_name(self, a0)
10802 """set_check_level(Copy self, IMP::CheckLevel a0)"""
10803 return _IMP_atom.Copy_set_check_level(self, a0)
10806 def add_to_derivative(self, a0, a1, a2):
10807 """add_to_derivative(Copy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
10808 return _IMP_atom.Copy_add_to_derivative(self, a0, a1, a2)
10811 def set_is_optimized(self, a0, a1):
10812 """set_is_optimized(Copy self, FloatKey a0, bool a1)"""
10813 return _IMP_atom.Copy_set_is_optimized(self, a0, a1)
10816 def get_is_optimized(self, a0):
10817 """get_is_optimized(Copy self, FloatKey a0) -> bool"""
10818 return _IMP_atom.Copy_get_is_optimized(self, a0)
10822 """get_check_level(Copy self) -> IMP::CheckLevel"""
10823 return _IMP_atom.Copy_get_check_level(self)
10826 def __eq__(self, *args):
10828 __eq__(Copy self, Copy o) -> bool
10829 __eq__(Copy self, Particle d) -> bool
10831 return _IMP_atom.Copy___eq__(self, *args)
10834 def __ne__(self, *args):
10836 __ne__(Copy self, Copy o) -> bool
10837 __ne__(Copy self, Particle d) -> bool
10839 return _IMP_atom.Copy___ne__(self, *args)
10842 def __le__(self, *args):
10844 __le__(Copy self, Copy o) -> bool
10845 __le__(Copy self, Particle d) -> bool
10847 return _IMP_atom.Copy___le__(self, *args)
10850 def __lt__(self, *args):
10852 __lt__(Copy self, Copy o) -> bool
10853 __lt__(Copy self, Particle d) -> bool
10855 return _IMP_atom.Copy___lt__(self, *args)
10858 def __ge__(self, *args):
10860 __ge__(Copy self, Copy o) -> bool
10861 __ge__(Copy self, Particle d) -> bool
10863 return _IMP_atom.Copy___ge__(self, *args)
10866 def __gt__(self, *args):
10868 __gt__(Copy self, Copy o) -> bool
10869 __gt__(Copy self, Particle d) -> bool
10871 return _IMP_atom.Copy___gt__(self, *args)
10874 def __hash__(self):
10875 """__hash__(Copy self) -> std::size_t"""
10876 return _IMP_atom.Copy___hash__(self)
10880 """__str__(Copy self) -> std::string"""
10881 return _IMP_atom.Copy___str__(self)
10884 def __repr__(self):
10885 """__repr__(Copy self) -> std::string"""
10886 return _IMP_atom.Copy___repr__(self)
10888 __swig_destroy__ = _IMP_atom.delete_Copy
10889 __del__ =
lambda self:
None
10890 Copy_swigregister = _IMP_atom.Copy_swigregister
10891 Copy_swigregister(Copy)
10893 def Copy_get_copy_index_key():
10894 """Copy_get_copy_index_key() -> IntKey"""
10895 return _IMP_atom.Copy_get_copy_index_key()
10897 def Copy_setup_particle(*args):
10899 setup_particle(Model m, ParticleIndex pi, IMP::Int number) -> Copy
10900 Copy_setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
10902 return _IMP_atom.Copy_setup_particle(*args)
10904 def Copy_get_is_setup(*args):
10906 get_is_setup(_ParticleAdaptor p) -> bool
10907 Copy_get_is_setup(Model m, ParticleIndex pi) -> bool
10909 return _IMP_atom.Copy_get_is_setup(*args)
10913 """get_copy_index(Hierarchy h) -> int"""
10914 return _IMP_atom.get_copy_index(h)
10915 class Selection(IMP._ParticleIndexesAdaptor):
10916 """Proxy of C++ IMP::atom::Selection class"""
10917 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10918 NONE = _IMP_atom.Selection_NONE
10919 C = _IMP_atom.Selection_C
10920 N = _IMP_atom.Selection_N
10922 def __init__(self, *args):
10924 __init__(IMP::atom::Selection self) -> Selection
10925 __init__(IMP::atom::Selection self, Hierarchy h) -> Selection
10926 __init__(IMP::atom::Selection self, Particle h) -> Selection
10927 __init__(IMP::atom::Selection self, Model m, IMP::ParticleIndexes const & pis) -> Selection
10928 __init__(IMP::atom::Selection self, IMP::ParticlesTemp const & h) -> Selection
10930 this = _IMP_atom.new_Selection(*args)
10932 self.this.append(this)
10937 """create_clone(Selection self) -> Selection"""
10938 return _IMP_atom.Selection_create_clone(self)
10941 def get_hierarchies(self):
10942 """get_hierarchies(Selection self) -> IMP::atom::Hierarchies"""
10943 return _IMP_atom.Selection_get_hierarchies(self)
10946 def set_molecules(self, mols):
10947 """set_molecules(Selection self, IMP::Strings mols)"""
10948 return _IMP_atom.Selection_set_molecules(self, mols)
10951 def set_resolution(self, r):
10952 """set_resolution(Selection self, double r)"""
10953 return _IMP_atom.Selection_set_resolution(self, r)
10956 def set_representation_type(self, t):
10957 """set_representation_type(Selection self, IMP::atom::RepresentationType t)"""
10958 return _IMP_atom.Selection_set_representation_type(self, t)
10961 def set_state_index(self, state):
10962 """set_state_index(Selection self, int state)"""
10963 return _IMP_atom.Selection_set_state_index(self, state)
10966 def set_state_indexes(self, states):
10967 """set_state_indexes(Selection self, IMP::Ints states)"""
10968 return _IMP_atom.Selection_set_state_indexes(self, states)
10971 def set_terminus(self, t):
10972 """set_terminus(Selection self, IMP::atom::Selection::Terminus t)"""
10973 return _IMP_atom.Selection_set_terminus(self, t)
10976 def set_element(self, e):
10977 """set_element(Selection self, IMP::atom::Element e)"""
10978 return _IMP_atom.Selection_set_element(self, e)
10981 def set_chain_ids(self, chains):
10982 """set_chain_ids(Selection self, IMP::Strings chains)"""
10983 return _IMP_atom.Selection_set_chain_ids(self, chains)
10986 def set_chains(self, chains):
10987 """set_chains(Selection self, IMP::Strings chains)"""
10988 return _IMP_atom.Selection_set_chains(self, chains)
10991 def set_residue_indexes(self, indexes):
10992 """set_residue_indexes(Selection self, IMP::Ints indexes)"""
10993 return _IMP_atom.Selection_set_residue_indexes(self, indexes)
10996 def set_atom_types(self, types):
10997 """set_atom_types(Selection self, IMP::atom::AtomTypes types)"""
10998 return _IMP_atom.Selection_set_atom_types(self, types)
11001 def set_residue_types(self, types):
11002 """set_residue_types(Selection self, IMP::atom::ResidueTypes types)"""
11003 return _IMP_atom.Selection_set_residue_types(self, types)
11006 def set_domains(self, names):
11007 """set_domains(Selection self, IMP::Strings names)"""
11008 return _IMP_atom.Selection_set_domains(self, names)
11011 def set_molecule(self, mol):
11012 """set_molecule(Selection self, std::string mol)"""
11013 return _IMP_atom.Selection_set_molecule(self, mol)
11016 def set_chain_id(self, c):
11017 """set_chain_id(Selection self, std::string c)"""
11018 return _IMP_atom.Selection_set_chain_id(self, c)
11021 def set_chain(self, c):
11022 """set_chain(Selection self, std::string c)"""
11023 return _IMP_atom.Selection_set_chain(self, c)
11026 def set_residue_index(self, i):
11027 """set_residue_index(Selection self, int i)"""
11028 return _IMP_atom.Selection_set_residue_index(self, i)
11031 def set_atom_type(self, types):
11032 """set_atom_type(Selection self, AtomType types)"""
11033 return _IMP_atom.Selection_set_atom_type(self, types)
11036 def set_residue_type(self, type):
11037 """set_residue_type(Selection self, ResidueType type)"""
11038 return _IMP_atom.Selection_set_residue_type(self, type)
11041 def set_domain(self, name):
11042 """set_domain(Selection self, std::string name)"""
11043 return _IMP_atom.Selection_set_domain(self, name)
11046 def set_copy_index(self, copy):
11047 """set_copy_index(Selection self, unsigned int copy)"""
11048 return _IMP_atom.Selection_set_copy_index(self, copy)
11051 def set_copy_indexes(self, copies):
11052 """set_copy_indexes(Selection self, IMP::Ints copies)"""
11053 return _IMP_atom.Selection_set_copy_indexes(self, copies)
11056 def set_particle_type(self, t):
11057 """set_particle_type(Selection self, ParticleType t)"""
11058 return _IMP_atom.Selection_set_particle_type(self, t)
11061 def set_particle_types(self, t):
11062 """set_particle_types(Selection self, IMP::core::ParticleTypes t)"""
11063 return _IMP_atom.Selection_set_particle_types(self, t)
11066 def set_hierarchy_types(self, types):
11067 """set_hierarchy_types(Selection self, IMP::Ints types)"""
11068 return _IMP_atom.Selection_set_hierarchy_types(self, types)
11071 def set_intersection(self, s):
11072 """set_intersection(Selection self, Selection s)"""
11073 return _IMP_atom.Selection_set_intersection(self, s)
11076 def set_union(self, s):
11077 """set_union(Selection self, Selection s)"""
11078 return _IMP_atom.Selection_set_union(self, s)
11081 def set_symmetric_difference(self, s):
11082 """set_symmetric_difference(Selection self, Selection s)"""
11083 return _IMP_atom.Selection_set_symmetric_difference(self, s)
11086 def set_difference(self, s):
11087 """set_difference(Selection self, Selection s)"""
11088 return _IMP_atom.Selection_set_difference(self, s)
11091 def get_selected_particles(self, with_representation=True):
11093 get_selected_particles(Selection self, bool with_representation=True) -> IMP::ParticlesTemp
11094 get_selected_particles(Selection self) -> IMP::ParticlesTemp
11096 return _IMP_atom.Selection_get_selected_particles(self, with_representation)
11099 def get_selected_particle_indexes(self, with_representation=True):
11101 get_selected_particle_indexes(Selection self, bool with_representation=True) -> IMP::ParticleIndexes
11102 get_selected_particle_indexes(Selection self) -> IMP::ParticleIndexes
11104 return _IMP_atom.Selection_get_selected_particle_indexes(self, with_representation)
11107 def show(self, *args):
11109 show(Selection self, _ostream out)
11110 show(Selection self)
11112 return _IMP_atom.Selection_show(self, *args)
11116 """__str__(Selection self) -> std::string"""
11117 return _IMP_atom.Selection___str__(self)
11120 def __repr__(self):
11121 """__repr__(Selection self) -> std::string"""
11122 return _IMP_atom.Selection___repr__(self)
11125 def __init__(self, hierarchy=None,
11126 hierarchies=
None, **params):
11127 if hierarchy
and hierarchies:
11128 raise RuntimeError(
"You can't pass both hierarchy and hierarchies to Selection")
11130 this = _IMP_atom.new_Selection(hierarchy)
11131 try: self.this.append(this)
11132 except: self.this = this
11134 this = _IMP_atom.new_Selection(hierarchies)
11135 try: self.this.append(this)
11136 except: self.this = this
11138 raise ValueError(
"Either hierarchy or hierarchies must be provided.")
11139 for k
in params.keys():
11140 eval(
"self.set_%s(params[k])"%k)
11142 def union(self, s):
11143 news = self.create_clone()
11144 news.union_update(s)
11146 def intersection(self, s):
11147 news = self.create_clone()
11148 news.intersection_update(s)
11150 def symmetric_difference(self, s):
11151 news = self.create_clone()
11152 news.symmetric_difference_update(s)
11154 def difference(self, s):
11155 news = self.create_clone()
11156 news.difference_update(s)
11158 def union_update(self, s):
11161 def intersection_update(self, s):
11162 self.set_intersection(s)
11164 def symmetric_difference_update(self, s):
11165 self.set_symmetric_difference(s)
11167 def difference_update(self, s):
11168 self.set_difference(s)
11171 __and__ = intersection
11172 __xor__ = symmetric_difference
11173 __sub__ = difference
11174 __ior__ = union_update
11175 __iand__ = intersection_update
11176 __ixor__ = symmetric_difference_update
11177 __isub__ = difference_update
11179 __swig_destroy__ = _IMP_atom.delete_Selection
11180 __del__ =
lambda self:
None
11181 Selection_swigregister = _IMP_atom.Selection_swigregister
11182 Selection_swigregister(Selection)
11187 create_distance_restraint(Selection n0, Selection n1, double x0, double k, std::string name) -> Restraint
11188 create_distance_restraint(Selection n0, Selection n1, double x0, double k) -> Restraint
11190 return _IMP_atom.create_distance_restraint(*args)
11194 create_connectivity_restraint(IMP::atom::Selections const & s, double k, std::string name) -> Restraint
11195 create_connectivity_restraint(IMP::atom::Selections const & s, double k) -> Restraint
11196 create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k, std::string name) -> Restraint
11197 create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k) -> Restraint
11199 return _IMP_atom.create_connectivity_restraint(*args)
11203 create_internal_connectivity_restraint(Selection s, double k, std::string name) -> Restraint
11204 create_internal_connectivity_restraint(Selection s, double k) -> Restraint
11205 create_internal_connectivity_restraint(Selection s, double x0, double k, std::string name) -> Restraint
11206 create_internal_connectivity_restraint(Selection s, double x0, double k) -> Restraint
11208 return _IMP_atom.create_internal_connectivity_restraint(*args)
11212 create_cover(Selection s, std::string name) -> XYZR
11213 create_cover(Selection s) -> XYZR
11215 return _IMP_atom.create_cover(*args)
11219 get_mass(ResidueType c) -> double
11220 get_mass(Selection s) -> double
11222 return _IMP_atom.get_mass(*args)
11225 """get_volume(Selection s) -> double"""
11226 return _IMP_atom.get_volume(s)
11229 """get_surface_area(Selection s) -> double"""
11230 return _IMP_atom.get_surface_area(s)
11234 get_leaves(Hierarchy h) -> IMP::atom::Hierarchies
11235 get_leaves(IMP::atom::Hierarchies const & h) -> IMP::atom::Hierarchies
11236 get_leaves(Selection h) -> IMP::atom::Hierarchies
11238 return _IMP_atom.get_leaves(*args)
11240 """Proxy of C++ IMP::atom::SelectionGeometry class"""
11241 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11243 def __init__(self, *args):
11245 __init__(IMP::atom::SelectionGeometry self, Selection d, std::string name) -> SelectionGeometry
11246 __init__(IMP::atom::SelectionGeometry self, Selection d) -> SelectionGeometry
11248 this = _IMP_atom.new_SelectionGeometry(*args)
11250 self.this.append(this)
11254 def get_version_info(self):
11255 """get_version_info(SelectionGeometry self) -> VersionInfo"""
11256 return _IMP_atom.SelectionGeometry_get_version_info(self)
11260 """__str__(SelectionGeometry self) -> std::string"""
11261 return _IMP_atom.SelectionGeometry___str__(self)
11264 def __repr__(self):
11265 """__repr__(SelectionGeometry self) -> std::string"""
11266 return _IMP_atom.SelectionGeometry___repr__(self)
11271 return _object_cast_to_SelectionGeometry(o)
11273 SelectionGeometry_swigregister = _IMP_atom.SelectionGeometry_swigregister
11274 SelectionGeometry_swigregister(SelectionGeometry)
11279 get_rmsd(IMP::core::XYZs const & s0, IMP::core::XYZs const & s1) -> double
11280 get_rmsd(Selection s0, Selection s1) -> double
11282 return _IMP_atom.get_rmsd(*args)
11286 get_rmsd_transforming_first(Transformation3D tr, IMP::core::XYZs const & s0, IMP::core::XYZs const & s1) -> double
11287 get_rmsd_transforming_first(Transformation3D tr, Selection s0, Selection s1) -> double
11289 return _IMP_atom.get_rmsd_transforming_first(*args)
11292 """get_placement_score(IMP::core::XYZs const & source, IMP::core::XYZs const & target) -> IMP::FloatPair"""
11293 return _IMP_atom.get_placement_score(source, target)
11296 """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"""
11297 return _IMP_atom.get_component_placement_score(ref1, ref2, mdl1, mdl2)
11300 """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"""
11301 return _IMP_atom.get_pairwise_rmsd_score(ref1, ref2, mdl1, mdl2)
11305 get_radius_of_gyration(Selection s) -> double
11306 get_radius_of_gyration(IMP::ParticlesTemp const & ps, bool weighted=True) -> double
11307 get_radius_of_gyration(IMP::ParticlesTemp const & ps) -> double
11309 return _IMP_atom.get_radius_of_gyration(*args)
11311 """Proxy of C++ IMP::atom::ForceFieldParameters class"""
11312 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11314 def __init__(self):
11315 """__init__(IMP::atom::ForceFieldParameters self) -> ForceFieldParameters"""
11316 this = _IMP_atom.new_ForceFieldParameters()
11318 self.this.append(this)
11322 def get_radius(self, atom):
11323 """get_radius(ForceFieldParameters self, Atom atom) -> IMP::Float"""
11324 return _IMP_atom.ForceFieldParameters_get_radius(self, atom)
11327 def get_epsilon(self, atom):
11328 """get_epsilon(ForceFieldParameters self, Atom atom) -> IMP::Float"""
11329 return _IMP_atom.ForceFieldParameters_get_epsilon(self, atom)
11334 add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0, FloatKey radius_key)
11335 add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0)
11336 add_radii(ForceFieldParameters self, Hierarchy mhd)
11338 return _IMP_atom.ForceFieldParameters_add_radii(self, *args)
11341 def add_well_depths(self, mhd):
11342 """add_well_depths(ForceFieldParameters self, Hierarchy mhd)"""
11343 return _IMP_atom.ForceFieldParameters_add_well_depths(self, mhd)
11347 """add_bonds(ForceFieldParameters self, Hierarchy mhd)"""
11348 return _IMP_atom.ForceFieldParameters_add_bonds(self, mhd)
11350 __swig_destroy__ = _IMP_atom.delete_ForceFieldParameters
11351 __del__ =
lambda self:
None
11354 """__str__(ForceFieldParameters self) -> std::string"""
11355 return _IMP_atom.ForceFieldParameters___str__(self)
11358 def __repr__(self):
11359 """__repr__(ForceFieldParameters self) -> std::string"""
11360 return _IMP_atom.ForceFieldParameters___repr__(self)
11365 return _object_cast_to_ForceFieldParameters(o)
11367 ForceFieldParameters_swigregister = _IMP_atom.ForceFieldParameters_swigregister
11368 ForceFieldParameters_swigregister(ForceFieldParameters)
11370 class CHARMMAtomTopology(object):
11371 """Proxy of C++ IMP::atom::CHARMMAtomTopology class"""
11372 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11374 def __init__(self, *args):
11376 __init__(IMP::atom::CHARMMAtomTopology self, std::string name) -> CHARMMAtomTopology
11377 __init__(IMP::atom::CHARMMAtomTopology self, std::string name, CHARMMAtomTopology other) -> CHARMMAtomTopology
11379 this = _IMP_atom.new_CHARMMAtomTopology(*args)
11381 self.this.append(this)
11385 def get_name(self):
11386 """get_name(CHARMMAtomTopology self) -> std::string"""
11387 return _IMP_atom.CHARMMAtomTopology_get_name(self)
11390 def get_charmm_type(self):
11391 """get_charmm_type(CHARMMAtomTopology self) -> std::string"""
11392 return _IMP_atom.CHARMMAtomTopology_get_charmm_type(self)
11395 def get_charge(self):
11396 """get_charge(CHARMMAtomTopology self) -> double"""
11397 return _IMP_atom.CHARMMAtomTopology_get_charge(self)
11400 def set_charmm_type(self, charmm_type):
11401 """set_charmm_type(CHARMMAtomTopology self, std::string charmm_type)"""
11402 return _IMP_atom.CHARMMAtomTopology_set_charmm_type(self, charmm_type)
11405 def set_charge(self, charge):
11406 """set_charge(CHARMMAtomTopology self, double charge)"""
11407 return _IMP_atom.CHARMMAtomTopology_set_charge(self, charge)
11410 def show(self, *args):
11412 show(CHARMMAtomTopology self, _ostream out)
11413 show(CHARMMAtomTopology self)
11415 return _IMP_atom.CHARMMAtomTopology_show(self, *args)
11419 """__str__(CHARMMAtomTopology self) -> std::string"""
11420 return _IMP_atom.CHARMMAtomTopology___str__(self)
11423 def __repr__(self):
11424 """__repr__(CHARMMAtomTopology self) -> std::string"""
11425 return _IMP_atom.CHARMMAtomTopology___repr__(self)
11427 __swig_destroy__ = _IMP_atom.delete_CHARMMAtomTopology
11428 __del__ =
lambda self:
None
11429 CHARMMAtomTopology_swigregister = _IMP_atom.CHARMMAtomTopology_swigregister
11430 CHARMMAtomTopology_swigregister(CHARMMAtomTopology)
11432 class CHARMMBondEndpoint(object):
11433 """Proxy of C++ IMP::atom::CHARMMBondEndpoint class"""
11434 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11436 def __init__(self, atom_name, residue=None):
11438 __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name, CHARMMResidueTopology residue=None) -> CHARMMBondEndpoint
11439 __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name) -> CHARMMBondEndpoint
11441 this = _IMP_atom.new_CHARMMBondEndpoint(atom_name, residue)
11443 self.this.append(this)
11447 def get_atom_name(self):
11448 """get_atom_name(CHARMMBondEndpoint self) -> std::string"""
11449 return _IMP_atom.CHARMMBondEndpoint_get_atom_name(self)
11452 def get_atom(self, current_residue, previous_residue, next_residue, resmap):
11453 """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"""
11454 return _IMP_atom.CHARMMBondEndpoint_get_atom(self, current_residue, previous_residue, next_residue, resmap)
11457 def show(self, *args):
11459 show(CHARMMBondEndpoint self, _ostream out)
11460 show(CHARMMBondEndpoint self)
11462 return _IMP_atom.CHARMMBondEndpoint_show(self, *args)
11466 """__str__(CHARMMBondEndpoint self) -> std::string"""
11467 return _IMP_atom.CHARMMBondEndpoint___str__(self)
11470 def __repr__(self):
11471 """__repr__(CHARMMBondEndpoint self) -> std::string"""
11472 return _IMP_atom.CHARMMBondEndpoint___repr__(self)
11474 __swig_destroy__ = _IMP_atom.delete_CHARMMBondEndpoint
11475 __del__ =
lambda self:
None
11476 CHARMMBondEndpoint_swigregister = _IMP_atom.CHARMMBondEndpoint_swigregister
11477 CHARMMBondEndpoint_swigregister(CHARMMBondEndpoint)
11479 class CHARMMDihedral(object):
11480 """Proxy of C++ IMP::atom::CHARMMConnection<(4)> class"""
11481 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11482 __repr__ = _swig_repr
11484 def __init__(self, atoms):
11485 """__init__(IMP::atom::CHARMMConnection<(4)> self, IMP::Strings const & atoms) -> CHARMMDihedral"""
11486 this = _IMP_atom.new_CHARMMDihedral(atoms)
11488 self.this.append(this)
11492 def get_endpoint(self, i):
11493 """get_endpoint(CHARMMDihedral self, unsigned int i) -> CHARMMBondEndpoint"""
11494 return _IMP_atom.CHARMMDihedral_get_endpoint(self, i)
11497 def get_contains_atom(self, name):
11498 """get_contains_atom(CHARMMDihedral self, std::string name) -> bool"""
11499 return _IMP_atom.CHARMMDihedral_get_contains_atom(self, name)
11502 def show(self, *args):
11504 show(CHARMMDihedral self, _ostream out)
11505 show(CHARMMDihedral self)
11507 return _IMP_atom.CHARMMDihedral_show(self, *args)
11509 __swig_destroy__ = _IMP_atom.delete_CHARMMDihedral
11510 __del__ =
lambda self:
None
11511 CHARMMDihedral_swigregister = _IMP_atom.CHARMMDihedral_swigregister
11512 CHARMMDihedral_swigregister(CHARMMDihedral)
11514 class CHARMMInternalCoordinate(CHARMMDihedral):
11515 """Proxy of C++ IMP::atom::CHARMMInternalCoordinate class"""
11516 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11518 def __init__(self, *args):
11520 __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
11521 __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
11523 this = _IMP_atom.new_CHARMMInternalCoordinate(*args)
11525 self.this.append(this)
11529 def get_first_distance(self):
11530 """get_first_distance(CHARMMInternalCoordinate self) -> float"""
11531 return _IMP_atom.CHARMMInternalCoordinate_get_first_distance(self)
11534 def get_second_distance(self):
11535 """get_second_distance(CHARMMInternalCoordinate self) -> float"""
11536 return _IMP_atom.CHARMMInternalCoordinate_get_second_distance(self)
11539 def get_first_angle(self):
11540 """get_first_angle(CHARMMInternalCoordinate self) -> float"""
11541 return _IMP_atom.CHARMMInternalCoordinate_get_first_angle(self)
11544 def get_second_angle(self):
11545 """get_second_angle(CHARMMInternalCoordinate self) -> float"""
11546 return _IMP_atom.CHARMMInternalCoordinate_get_second_angle(self)
11550 """get_dihedral(CHARMMInternalCoordinate self) -> float"""
11551 return _IMP_atom.CHARMMInternalCoordinate_get_dihedral(self)
11554 def get_improper(self):
11555 """get_improper(CHARMMInternalCoordinate self) -> bool"""
11556 return _IMP_atom.CHARMMInternalCoordinate_get_improper(self)
11559 def show(self, *args):
11561 show(CHARMMInternalCoordinate self, _ostream out)
11562 show(CHARMMInternalCoordinate self)
11564 return _IMP_atom.CHARMMInternalCoordinate_show(self, *args)
11568 """__str__(CHARMMInternalCoordinate self) -> std::string"""
11569 return _IMP_atom.CHARMMInternalCoordinate___str__(self)
11572 def __repr__(self):
11573 """__repr__(CHARMMInternalCoordinate self) -> std::string"""
11574 return _IMP_atom.CHARMMInternalCoordinate___repr__(self)
11576 __swig_destroy__ = _IMP_atom.delete_CHARMMInternalCoordinate
11577 __del__ =
lambda self:
None
11578 CHARMMInternalCoordinate_swigregister = _IMP_atom.CHARMMInternalCoordinate_swigregister
11579 CHARMMInternalCoordinate_swigregister(CHARMMInternalCoordinate)
11581 class CHARMMResidueTopologyBase(
IMP.Object):
11582 """Proxy of C++ IMP::atom::CHARMMResidueTopologyBase class"""
11583 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11585 def __init__(self, *args, **kwargs):
11586 raise AttributeError(
"No constructor defined")
11588 def get_type(self):
11589 """get_type(CHARMMResidueTopologyBase self) -> std::string"""
11590 return _IMP_atom.CHARMMResidueTopologyBase_get_type(self)
11593 def get_number_of_atoms(self):
11594 """get_number_of_atoms(CHARMMResidueTopologyBase self) -> unsigned int"""
11595 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_atoms(self)
11598 def add_atom(self, atom):
11599 """add_atom(CHARMMResidueTopologyBase self, CHARMMAtomTopology atom)"""
11600 return _IMP_atom.CHARMMResidueTopologyBase_add_atom(self, atom)
11605 get_atom(CHARMMResidueTopologyBase self, unsigned int i) -> CHARMMAtomTopology
11606 get_atom(CHARMMResidueTopologyBase self, AtomType type) -> CHARMMAtomTopology
11607 get_atom(CHARMMResidueTopologyBase self, std::string name) -> CHARMMAtomTopology
11609 return _IMP_atom.CHARMMResidueTopologyBase_get_atom(self, *args)
11612 def get_number_of_bonds(self):
11613 """get_number_of_bonds(CHARMMResidueTopologyBase self) -> unsigned int"""
11614 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_bonds(self)
11617 def add_bond(self, bond):
11618 """add_bond(CHARMMResidueTopologyBase self, CHARMMBond bond)"""
11619 return _IMP_atom.CHARMMResidueTopologyBase_add_bond(self, bond)
11622 def get_number_of_angles(self):
11623 """get_number_of_angles(CHARMMResidueTopologyBase self) -> unsigned int"""
11624 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_angles(self)
11627 def add_angle(self, bond):
11628 """add_angle(CHARMMResidueTopologyBase self, CHARMMAngle bond)"""
11629 return _IMP_atom.CHARMMResidueTopologyBase_add_angle(self, bond)
11632 def get_number_of_dihedrals(self):
11633 """get_number_of_dihedrals(CHARMMResidueTopologyBase self) -> unsigned int"""
11634 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_dihedrals(self)
11637 def add_dihedral(self, bond):
11638 """add_dihedral(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
11639 return _IMP_atom.CHARMMResidueTopologyBase_add_dihedral(self, bond)
11642 def get_number_of_impropers(self):
11643 """get_number_of_impropers(CHARMMResidueTopologyBase self) -> unsigned int"""
11644 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_impropers(self)
11647 def add_improper(self, bond):
11648 """add_improper(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
11649 return _IMP_atom.CHARMMResidueTopologyBase_add_improper(self, bond)
11652 def get_number_of_internal_coordinates(self):
11653 """get_number_of_internal_coordinates(CHARMMResidueTopologyBase self) -> unsigned int"""
11654 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_internal_coordinates(self)
11657 def add_internal_coordinate(self, ic):
11658 """add_internal_coordinate(CHARMMResidueTopologyBase self, CHARMMInternalCoordinate ic)"""
11659 return _IMP_atom.CHARMMResidueTopologyBase_add_internal_coordinate(self, ic)
11662 def get_internal_coordinate(self, index):
11663 """get_internal_coordinate(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMInternalCoordinate"""
11664 return _IMP_atom.CHARMMResidueTopologyBase_get_internal_coordinate(self, index)
11668 """get_bond(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMBond"""
11669 return _IMP_atom.CHARMMResidueTopologyBase_get_bond(self, index)
11673 """get_angle(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMAngle"""
11674 return _IMP_atom.CHARMMResidueTopologyBase_get_angle(self, index)
11678 """get_dihedral(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
11679 return _IMP_atom.CHARMMResidueTopologyBase_get_dihedral(self, index)
11682 def get_improper(self, index):
11683 """get_improper(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
11684 return _IMP_atom.CHARMMResidueTopologyBase_get_improper(self, index)
11687 def get_version_info(self):
11688 """get_version_info(CHARMMResidueTopologyBase self) -> VersionInfo"""
11689 return _IMP_atom.CHARMMResidueTopologyBase_get_version_info(self)
11693 """__str__(CHARMMResidueTopologyBase self) -> std::string"""
11694 return _IMP_atom.CHARMMResidueTopologyBase___str__(self)
11697 def __repr__(self):
11698 """__repr__(CHARMMResidueTopologyBase self) -> std::string"""
11699 return _IMP_atom.CHARMMResidueTopologyBase___repr__(self)
11704 return _object_cast_to_CHARMMResidueTopologyBase(o)
11706 CHARMMResidueTopologyBase_swigregister = _IMP_atom.CHARMMResidueTopologyBase_swigregister
11707 CHARMMResidueTopologyBase_swigregister(CHARMMResidueTopologyBase)
11709 class CHARMMIdealResidueTopology(CHARMMResidueTopologyBase):
11710 """Proxy of C++ IMP::atom::CHARMMIdealResidueTopology class"""
11711 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11713 def __init__(self, *args):
11715 __init__(IMP::atom::CHARMMIdealResidueTopology self, std::string type) -> CHARMMIdealResidueTopology
11716 __init__(IMP::atom::CHARMMIdealResidueTopology self, ResidueType type) -> CHARMMIdealResidueTopology
11718 this = _IMP_atom.new_CHARMMIdealResidueTopology(*args)
11720 self.this.append(this)
11724 def remove_atom(self, name):
11725 """remove_atom(CHARMMIdealResidueTopology self, std::string name)"""
11726 return _IMP_atom.CHARMMIdealResidueTopology_remove_atom(self, name)
11729 def set_default_first_patch(self, patch):
11730 """set_default_first_patch(CHARMMIdealResidueTopology self, std::string patch)"""
11731 return _IMP_atom.CHARMMIdealResidueTopology_set_default_first_patch(self, patch)
11734 def set_default_last_patch(self, patch):
11735 """set_default_last_patch(CHARMMIdealResidueTopology self, std::string patch)"""
11736 return _IMP_atom.CHARMMIdealResidueTopology_set_default_last_patch(self, patch)
11739 def get_default_first_patch(self):
11740 """get_default_first_patch(CHARMMIdealResidueTopology self) -> std::string"""
11741 return _IMP_atom.CHARMMIdealResidueTopology_get_default_first_patch(self)
11744 def get_default_last_patch(self):
11745 """get_default_last_patch(CHARMMIdealResidueTopology self) -> std::string"""
11746 return _IMP_atom.CHARMMIdealResidueTopology_get_default_last_patch(self)
11750 """__str__(CHARMMIdealResidueTopology self) -> std::string"""
11751 return _IMP_atom.CHARMMIdealResidueTopology___str__(self)
11754 def __repr__(self):
11755 """__repr__(CHARMMIdealResidueTopology self) -> std::string"""
11756 return _IMP_atom.CHARMMIdealResidueTopology___repr__(self)
11761 return _object_cast_to_CHARMMIdealResidueTopology(o)
11763 CHARMMIdealResidueTopology_swigregister = _IMP_atom.CHARMMIdealResidueTopology_swigregister
11764 CHARMMIdealResidueTopology_swigregister(CHARMMIdealResidueTopology)
11766 class CHARMMPatch(CHARMMResidueTopologyBase):
11767 """Proxy of C++ IMP::atom::CHARMMPatch class"""
11768 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11770 def __init__(self, type):
11771 """__init__(IMP::atom::CHARMMPatch self, std::string type) -> CHARMMPatch"""
11772 this = _IMP_atom.new_CHARMMPatch(type)
11774 self.this.append(this)
11778 def add_removed_atom(self, name):
11779 """add_removed_atom(CHARMMPatch self, std::string name)"""
11780 return _IMP_atom.CHARMMPatch_add_removed_atom(self, name)
11783 def get_number_of_removed_atoms(self):
11784 """get_number_of_removed_atoms(CHARMMPatch self) -> unsigned int"""
11785 return _IMP_atom.CHARMMPatch_get_number_of_removed_atoms(self)
11788 def get_removed_atom(self, i):
11789 """get_removed_atom(CHARMMPatch self, unsigned int i) -> std::string"""
11790 return _IMP_atom.CHARMMPatch_get_removed_atom(self, i)
11793 def apply(self, *args):
11795 apply(CHARMMPatch self, CHARMMResidueTopology res)
11796 apply(CHARMMPatch self, CHARMMResidueTopology res1, CHARMMResidueTopology res2)
11798 return _IMP_atom.CHARMMPatch_apply(self, *args)
11802 """__str__(CHARMMPatch self) -> std::string"""
11803 return _IMP_atom.CHARMMPatch___str__(self)
11806 def __repr__(self):
11807 """__repr__(CHARMMPatch self) -> std::string"""
11808 return _IMP_atom.CHARMMPatch___repr__(self)
11813 return _object_cast_to_CHARMMPatch(o)
11815 CHARMMPatch_swigregister = _IMP_atom.CHARMMPatch_swigregister
11816 CHARMMPatch_swigregister(CHARMMPatch)
11818 class CHARMMResidueTopology(CHARMMIdealResidueTopology):
11819 """Proxy of C++ IMP::atom::CHARMMResidueTopology class"""
11820 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11822 def __init__(self, *args):
11824 __init__(IMP::atom::CHARMMResidueTopology self, ResidueType type) -> CHARMMResidueTopology
11825 __init__(IMP::atom::CHARMMResidueTopology self, CHARMMIdealResidueTopology ideal) -> CHARMMResidueTopology
11827 this = _IMP_atom.new_CHARMMResidueTopology(*args)
11829 self.this.append(this)
11833 def get_patched(self):
11834 """get_patched(CHARMMResidueTopology self) -> bool"""
11835 return _IMP_atom.CHARMMResidueTopology_get_patched(self)
11838 def set_patched(self, patched):
11839 """set_patched(CHARMMResidueTopology self, bool patched)"""
11840 return _IMP_atom.CHARMMResidueTopology_set_patched(self, patched)
11844 """__str__(CHARMMResidueTopology self) -> std::string"""
11845 return _IMP_atom.CHARMMResidueTopology___str__(self)
11848 def __repr__(self):
11849 """__repr__(CHARMMResidueTopology self) -> std::string"""
11850 return _IMP_atom.CHARMMResidueTopology___repr__(self)
11855 return _object_cast_to_CHARMMResidueTopology(o)
11857 CHARMMResidueTopology_swigregister = _IMP_atom.CHARMMResidueTopology_swigregister
11858 CHARMMResidueTopology_swigregister(CHARMMResidueTopology)
11860 class CHARMMAtom(Atom):
11861 """Proxy of C++ IMP::atom::CHARMMAtom class"""
11862 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11864 def __init__(self, *args):
11866 __init__(IMP::atom::CHARMMAtom self) -> CHARMMAtom
11867 __init__(IMP::atom::CHARMMAtom self, Model m, ParticleIndex id) -> CHARMMAtom
11868 __init__(IMP::atom::CHARMMAtom self, _ParticleAdaptor d) -> CHARMMAtom
11870 this = _IMP_atom.new_CHARMMAtom(*args)
11872 self.this.append(this)
11876 def show(self, *args):
11878 show(CHARMMAtom self, _ostream out)
11879 show(CHARMMAtom self)
11881 return _IMP_atom.CHARMMAtom_show(self, *args)
11884 def setup_particle(*args):
11886 setup_particle(Model m, ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
11887 setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
11889 return _IMP_atom.CHARMMAtom_setup_particle(*args)
11891 setup_particle = staticmethod(setup_particle)
11893 def get_charmm_type(self):
11894 """get_charmm_type(CHARMMAtom self) -> IMP::String"""
11895 return _IMP_atom.CHARMMAtom_get_charmm_type(self)
11898 def set_charmm_type(self, t):
11899 """set_charmm_type(CHARMMAtom self, IMP::String t)"""
11900 return _IMP_atom.CHARMMAtom_set_charmm_type(self, t)
11903 def get_is_setup(*args):
11905 get_is_setup(_ParticleAdaptor p) -> bool
11906 get_is_setup(Model m, ParticleIndex pi) -> bool
11908 return _IMP_atom.CHARMMAtom_get_is_setup(*args)
11910 get_is_setup = staticmethod(get_is_setup)
11912 def get_charmm_type_key():
11913 """get_charmm_type_key() -> StringKey"""
11914 return _IMP_atom.CHARMMAtom_get_charmm_type_key()
11916 get_charmm_type_key = staticmethod(get_charmm_type_key)
11918 def add_attribute(self, *args):
11920 add_attribute(CHARMMAtom self, FloatKey k, IMP::Float v, bool opt)
11921 add_attribute(CHARMMAtom self, FloatKey a0, IMP::Float a1)
11922 add_attribute(CHARMMAtom self, IntKey a0, IMP::Int a1)
11923 add_attribute(CHARMMAtom self, FloatsKey a0, IMP::Floats a1)
11924 add_attribute(CHARMMAtom self, IntsKey a0, IMP::Ints a1)
11925 add_attribute(CHARMMAtom self, StringKey a0, IMP::String a1)
11926 add_attribute(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
11927 add_attribute(CHARMMAtom self, ObjectKey a0, Object a1)
11929 return _IMP_atom.CHARMMAtom_add_attribute(self, *args)
11932 def get_value(self, *args):
11934 get_value(CHARMMAtom self, FloatKey a0) -> IMP::Float
11935 get_value(CHARMMAtom self, IntKey a0) -> IMP::Int
11936 get_value(CHARMMAtom self, FloatsKey a0) -> IMP::Floats
11937 get_value(CHARMMAtom self, IntsKey a0) -> IMP::Ints
11938 get_value(CHARMMAtom self, StringKey a0) -> IMP::String
11939 get_value(CHARMMAtom self, ParticleIndexKey a0) -> Particle
11940 get_value(CHARMMAtom self, ObjectKey a0) -> Object
11942 return _IMP_atom.CHARMMAtom_get_value(self, *args)
11945 def set_value(self, *args):
11947 set_value(CHARMMAtom self, FloatKey a0, IMP::Float a1)
11948 set_value(CHARMMAtom self, IntKey a0, IMP::Int a1)
11949 set_value(CHARMMAtom self, FloatsKey a0, IMP::Floats a1)
11950 set_value(CHARMMAtom self, IntsKey a0, IMP::Ints a1)
11951 set_value(CHARMMAtom self, StringKey a0, IMP::String a1)
11952 set_value(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
11953 set_value(CHARMMAtom self, ObjectKey a0, Object a1)
11955 return _IMP_atom.CHARMMAtom_set_value(self, *args)
11958 def remove_attribute(self, *args):
11960 remove_attribute(CHARMMAtom self, FloatKey a0)
11961 remove_attribute(CHARMMAtom self, IntKey a0)
11962 remove_attribute(CHARMMAtom self, FloatsKey a0)
11963 remove_attribute(CHARMMAtom self, IntsKey a0)
11964 remove_attribute(CHARMMAtom self, StringKey a0)
11965 remove_attribute(CHARMMAtom self, ParticleIndexKey a0)
11966 remove_attribute(CHARMMAtom self, ObjectKey a0)
11968 return _IMP_atom.CHARMMAtom_remove_attribute(self, *args)
11971 def has_attribute(self, *args):
11973 has_attribute(CHARMMAtom self, FloatKey a0) -> bool
11974 has_attribute(CHARMMAtom self, IntKey a0) -> bool
11975 has_attribute(CHARMMAtom self, FloatsKey a0) -> bool
11976 has_attribute(CHARMMAtom self, IntsKey a0) -> bool
11977 has_attribute(CHARMMAtom self, StringKey a0) -> bool
11978 has_attribute(CHARMMAtom self, ParticleIndexKey a0) -> bool
11979 has_attribute(CHARMMAtom self, ObjectKey a0) -> bool
11981 return _IMP_atom.CHARMMAtom_has_attribute(self, *args)
11984 def get_derivative(self, a0):
11985 """get_derivative(CHARMMAtom self, FloatKey a0) -> double"""
11986 return _IMP_atom.CHARMMAtom_get_derivative(self, a0)
11989 def get_name(self):
11990 """get_name(CHARMMAtom self) -> std::string"""
11991 return _IMP_atom.CHARMMAtom_get_name(self)
11994 def clear_caches(self):
11995 """clear_caches(CHARMMAtom self)"""
11996 return _IMP_atom.CHARMMAtom_clear_caches(self)
11999 def set_name(self, a0):
12000 """set_name(CHARMMAtom self, std::string a0)"""
12001 return _IMP_atom.CHARMMAtom_set_name(self, a0)
12005 """set_check_level(CHARMMAtom self, IMP::CheckLevel a0)"""
12006 return _IMP_atom.CHARMMAtom_set_check_level(self, a0)
12009 def add_to_derivative(self, a0, a1, a2):
12010 """add_to_derivative(CHARMMAtom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
12011 return _IMP_atom.CHARMMAtom_add_to_derivative(self, a0, a1, a2)
12014 def set_is_optimized(self, a0, a1):
12015 """set_is_optimized(CHARMMAtom self, FloatKey a0, bool a1)"""
12016 return _IMP_atom.CHARMMAtom_set_is_optimized(self, a0, a1)
12019 def get_is_optimized(self, a0):
12020 """get_is_optimized(CHARMMAtom self, FloatKey a0) -> bool"""
12021 return _IMP_atom.CHARMMAtom_get_is_optimized(self, a0)
12025 """get_check_level(CHARMMAtom self) -> IMP::CheckLevel"""
12026 return _IMP_atom.CHARMMAtom_get_check_level(self)
12029 def __eq__(self, *args):
12031 __eq__(CHARMMAtom self, CHARMMAtom o) -> bool
12032 __eq__(CHARMMAtom self, Particle d) -> bool
12034 return _IMP_atom.CHARMMAtom___eq__(self, *args)
12037 def __ne__(self, *args):
12039 __ne__(CHARMMAtom self, CHARMMAtom o) -> bool
12040 __ne__(CHARMMAtom self, Particle d) -> bool
12042 return _IMP_atom.CHARMMAtom___ne__(self, *args)
12045 def __le__(self, *args):
12047 __le__(CHARMMAtom self, CHARMMAtom o) -> bool
12048 __le__(CHARMMAtom self, Particle d) -> bool
12050 return _IMP_atom.CHARMMAtom___le__(self, *args)
12053 def __lt__(self, *args):
12055 __lt__(CHARMMAtom self, CHARMMAtom o) -> bool
12056 __lt__(CHARMMAtom self, Particle d) -> bool
12058 return _IMP_atom.CHARMMAtom___lt__(self, *args)
12061 def __ge__(self, *args):
12063 __ge__(CHARMMAtom self, CHARMMAtom o) -> bool
12064 __ge__(CHARMMAtom self, Particle d) -> bool
12066 return _IMP_atom.CHARMMAtom___ge__(self, *args)
12069 def __gt__(self, *args):
12071 __gt__(CHARMMAtom self, CHARMMAtom o) -> bool
12072 __gt__(CHARMMAtom self, Particle d) -> bool
12074 return _IMP_atom.CHARMMAtom___gt__(self, *args)
12077 def __hash__(self):
12078 """__hash__(CHARMMAtom self) -> std::size_t"""
12079 return _IMP_atom.CHARMMAtom___hash__(self)
12083 """__str__(CHARMMAtom self) -> std::string"""
12084 return _IMP_atom.CHARMMAtom___str__(self)
12087 def __repr__(self):
12088 """__repr__(CHARMMAtom self) -> std::string"""
12089 return _IMP_atom.CHARMMAtom___repr__(self)
12091 __swig_destroy__ = _IMP_atom.delete_CHARMMAtom
12092 __del__ =
lambda self:
None
12093 CHARMMAtom_swigregister = _IMP_atom.CHARMMAtom_swigregister
12094 CHARMMAtom_swigregister(CHARMMAtom)
12096 def CHARMMAtom_setup_particle(*args):
12098 setup_particle(Model m, ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
12099 CHARMMAtom_setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
12101 return _IMP_atom.CHARMMAtom_setup_particle(*args)
12103 def CHARMMAtom_get_is_setup(*args):
12105 get_is_setup(_ParticleAdaptor p) -> bool
12106 CHARMMAtom_get_is_setup(Model m, ParticleIndex pi) -> bool
12108 return _IMP_atom.CHARMMAtom_get_is_setup(*args)
12110 def CHARMMAtom_get_charmm_type_key():
12111 """CHARMMAtom_get_charmm_type_key() -> StringKey"""
12112 return _IMP_atom.CHARMMAtom_get_charmm_type_key()
12116 """get_charmm_untyped_atoms(Hierarchy hierarchy) -> IMP::atom::Atoms"""
12117 return _IMP_atom.get_charmm_untyped_atoms(hierarchy)
12120 """remove_charmm_untyped_atoms(Hierarchy hierarchy)"""
12121 return _IMP_atom.remove_charmm_untyped_atoms(hierarchy)
12122 class CHARMMBondParameters(object):
12123 """Proxy of C++ IMP::atom::CHARMMBondParameters class"""
12124 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12125 force_constant = _swig_property(_IMP_atom.CHARMMBondParameters_force_constant_get, _IMP_atom.CHARMMBondParameters_force_constant_set)
12126 ideal = _swig_property(_IMP_atom.CHARMMBondParameters_ideal_get, _IMP_atom.CHARMMBondParameters_ideal_set)
12128 def __init__(self):
12129 """__init__(IMP::atom::CHARMMBondParameters self) -> CHARMMBondParameters"""
12130 this = _IMP_atom.new_CHARMMBondParameters()
12132 self.this.append(this)
12136 def show(self, *args):
12138 show(CHARMMBondParameters self, _ostream out)
12139 show(CHARMMBondParameters self)
12141 return _IMP_atom.CHARMMBondParameters_show(self, *args)
12145 """__str__(CHARMMBondParameters self) -> std::string"""
12146 return _IMP_atom.CHARMMBondParameters___str__(self)
12149 def __repr__(self):
12150 """__repr__(CHARMMBondParameters self) -> std::string"""
12151 return _IMP_atom.CHARMMBondParameters___repr__(self)
12153 __swig_destroy__ = _IMP_atom.delete_CHARMMBondParameters
12154 __del__ =
lambda self:
None
12155 CHARMMBondParameters_swigregister = _IMP_atom.CHARMMBondParameters_swigregister
12156 CHARMMBondParameters_swigregister(CHARMMBondParameters)
12158 class CHARMMDihedralParameters(object):
12159 """Proxy of C++ IMP::atom::CHARMMDihedralParameters class"""
12160 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12161 force_constant = _swig_property(_IMP_atom.CHARMMDihedralParameters_force_constant_get, _IMP_atom.CHARMMDihedralParameters_force_constant_set)
12162 multiplicity = _swig_property(_IMP_atom.CHARMMDihedralParameters_multiplicity_get, _IMP_atom.CHARMMDihedralParameters_multiplicity_set)
12163 ideal = _swig_property(_IMP_atom.CHARMMDihedralParameters_ideal_get, _IMP_atom.CHARMMDihedralParameters_ideal_set)
12165 def __init__(self):
12166 """__init__(IMP::atom::CHARMMDihedralParameters self) -> CHARMMDihedralParameters"""
12167 this = _IMP_atom.new_CHARMMDihedralParameters()
12169 self.this.append(this)
12173 def show(self, *args):
12175 show(CHARMMDihedralParameters self, _ostream out)
12176 show(CHARMMDihedralParameters self)
12178 return _IMP_atom.CHARMMDihedralParameters_show(self, *args)
12182 """__str__(CHARMMDihedralParameters self) -> std::string"""
12183 return _IMP_atom.CHARMMDihedralParameters___str__(self)
12186 def __repr__(self):
12187 """__repr__(CHARMMDihedralParameters self) -> std::string"""
12188 return _IMP_atom.CHARMMDihedralParameters___repr__(self)
12190 __swig_destroy__ = _IMP_atom.delete_CHARMMDihedralParameters
12191 __del__ =
lambda self:
None
12192 CHARMMDihedralParameters_swigregister = _IMP_atom.CHARMMDihedralParameters_swigregister
12193 CHARMMDihedralParameters_swigregister(CHARMMDihedralParameters)
12195 class CHARMMParameters(ForceFieldParameters):
12196 """Proxy of C++ IMP::atom::CHARMMParameters class"""
12197 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12199 def __init__(self, *args):
12201 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name, bool translate_names_to_pdb=False) -> CHARMMParameters
12202 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name) -> CHARMMParameters
12203 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name) -> CHARMMParameters
12205 this = _IMP_atom.new_CHARMMParameters(*args)
12207 self.this.append(this)
12211 def add_residue_topology(self, res):
12212 """add_residue_topology(CHARMMParameters self, CHARMMIdealResidueTopology res)"""
12213 return _IMP_atom.CHARMMParameters_add_residue_topology(self, res)
12216 def get_residue_topology(self, type):
12217 """get_residue_topology(CHARMMParameters self, ResidueType type) -> CHARMMIdealResidueTopology"""
12218 return _IMP_atom.CHARMMParameters_get_residue_topology(self, type)
12221 def add_patch(self, patch):
12222 """add_patch(CHARMMParameters self, CHARMMPatch patch)"""
12223 return _IMP_atom.CHARMMParameters_add_patch(self, patch)
12226 def get_patch(self, name):
12227 """get_patch(CHARMMParameters self, std::string name) -> CHARMMPatch"""
12228 return _IMP_atom.CHARMMParameters_get_patch(self, name)
12231 def create_topology(self, hierarchy):
12232 """create_topology(CHARMMParameters self, Hierarchy hierarchy) -> CHARMMTopology"""
12233 return _IMP_atom.CHARMMParameters_create_topology(self, hierarchy)
12236 def get_bond_parameters(self, type1, type2):
12237 """get_bond_parameters(CHARMMParameters self, std::string type1, std::string type2) -> CHARMMBondParameters"""
12238 return _IMP_atom.CHARMMParameters_get_bond_parameters(self, type1, type2)
12241 def get_angle_parameters(self, type1, type2, type3):
12242 """get_angle_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3) -> CHARMMBondParameters"""
12243 return _IMP_atom.CHARMMParameters_get_angle_parameters(self, type1, type2, type3)
12246 def get_dihedral_parameters(self, type1, type2, type3, type4):
12247 """get_dihedral_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> IMP::atom::CHARMMDihedralParametersList"""
12248 return _IMP_atom.CHARMMParameters_get_dihedral_parameters(self, type1, type2, type3, type4)
12251 def get_improper_parameters(self, type1, type2, type3, type4):
12252 """get_improper_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> CHARMMDihedralParameters"""
12253 return _IMP_atom.CHARMMParameters_get_improper_parameters(self, type1, type2, type3, type4)
12256 def create_angles(self, bonds):
12257 """create_angles(CHARMMParameters self, IMP::Particles bonds) -> IMP::Particles"""
12258 return _IMP_atom.CHARMMParameters_create_angles(self, bonds)
12261 def create_dihedrals(self, bonds):
12262 """create_dihedrals(CHARMMParameters self, IMP::Particles bonds) -> IMP::Particles"""
12263 return _IMP_atom.CHARMMParameters_create_dihedrals(self, bonds)
12266 def get_version_info(self):
12267 """get_version_info(CHARMMParameters self) -> VersionInfo"""
12268 return _IMP_atom.CHARMMParameters_get_version_info(self)
12272 """__str__(CHARMMParameters self) -> std::string"""
12273 return _IMP_atom.CHARMMParameters___str__(self)
12276 def __repr__(self):
12277 """__repr__(CHARMMParameters self) -> std::string"""
12278 return _IMP_atom.CHARMMParameters___repr__(self)
12283 return _object_cast_to_CHARMMParameters(o)
12285 CHARMMParameters_swigregister = _IMP_atom.CHARMMParameters_swigregister
12286 CHARMMParameters_swigregister(CHARMMParameters)
12290 """get_heavy_atom_CHARMM_parameters() -> CHARMMParameters"""
12291 return _IMP_atom.get_heavy_atom_CHARMM_parameters()
12294 """get_all_atom_CHARMM_parameters() -> CHARMMParameters"""
12295 return _IMP_atom.get_all_atom_CHARMM_parameters()
12297 """Proxy of C++ IMP::atom::CHARMMSegmentTopology class"""
12298 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12300 def remove_residue(self, d):
12301 """remove_residue(CHARMMSegmentTopology self, CHARMMResidueTopology d)"""
12302 return _IMP_atom.CHARMMSegmentTopology_remove_residue(self, d)
12305 def remove_residues(self, d):
12306 """remove_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & d)"""
12307 return _IMP_atom.CHARMMSegmentTopology_remove_residues(self, d)
12310 def set_residues(self, ps):
12311 """set_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & ps)"""
12312 return _IMP_atom.CHARMMSegmentTopology_set_residues(self, ps)
12315 def set_residues_order(self, objs):
12316 """set_residues_order(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
12317 return _IMP_atom.CHARMMSegmentTopology_set_residues_order(self, objs)
12320 def add_residue(self, obj):
12321 """add_residue(CHARMMSegmentTopology self, CHARMMResidueTopology obj) -> unsigned int"""
12322 return _IMP_atom.CHARMMSegmentTopology_add_residue(self, obj)
12325 def add_residues(self, objs):
12326 """add_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
12327 return _IMP_atom.CHARMMSegmentTopology_add_residues(self, objs)
12330 def clear_residues(self):
12331 """clear_residues(CHARMMSegmentTopology self)"""
12332 return _IMP_atom.CHARMMSegmentTopology_clear_residues(self)
12335 def get_number_of_residues(self):
12336 """get_number_of_residues(CHARMMSegmentTopology self) -> unsigned int"""
12337 return _IMP_atom.CHARMMSegmentTopology_get_number_of_residues(self)
12340 def get_has_residues(self):
12341 """get_has_residues(CHARMMSegmentTopology self) -> bool"""
12342 return _IMP_atom.CHARMMSegmentTopology_get_has_residues(self)
12346 """get_residue(CHARMMSegmentTopology self, unsigned int i) -> CHARMMResidueTopology"""
12347 return _IMP_atom.CHARMMSegmentTopology_get_residue(self, i)
12350 def get_residues(self):
12351 """get_residues(CHARMMSegmentTopology self) -> IMP::atom::CHARMMResidueTopologies"""
12352 return _IMP_atom.CHARMMSegmentTopology_get_residues(self)
12355 def reserve_residues(self, sz):
12356 """reserve_residues(CHARMMSegmentTopology self, unsigned int sz)"""
12357 return _IMP_atom.CHARMMSegmentTopology_reserve_residues(self, sz)
12360 def get_version_info(self):
12361 """get_version_info(CHARMMSegmentTopology self) -> VersionInfo"""
12362 return _IMP_atom.CHARMMSegmentTopology_get_version_info(self)
12365 def __init__(self, *args):
12367 __init__(IMP::atom::CHARMMSegmentTopology self, std::string name) -> CHARMMSegmentTopology
12368 __init__(IMP::atom::CHARMMSegmentTopology self) -> CHARMMSegmentTopology
12370 this = _IMP_atom.new_CHARMMSegmentTopology(*args)
12372 self.this.append(this)
12376 def apply_default_patches(self, ff):
12377 """apply_default_patches(CHARMMSegmentTopology self, CHARMMParameters ff)"""
12378 return _IMP_atom.CHARMMSegmentTopology_apply_default_patches(self, ff)
12382 """__str__(CHARMMSegmentTopology self) -> std::string"""
12383 return _IMP_atom.CHARMMSegmentTopology___str__(self)
12386 def __repr__(self):
12387 """__repr__(CHARMMSegmentTopology self) -> std::string"""
12388 return _IMP_atom.CHARMMSegmentTopology___repr__(self)
12393 return _object_cast_to_CHARMMSegmentTopology(o)
12395 CHARMMSegmentTopology_swigregister = _IMP_atom.CHARMMSegmentTopology_swigregister
12396 CHARMMSegmentTopology_swigregister(CHARMMSegmentTopology)
12399 """Proxy of C++ IMP::atom::CHARMMTopology class"""
12400 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12402 def __init__(self, *args):
12404 __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field, std::string name) -> CHARMMTopology
12405 __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field) -> CHARMMTopology
12407 this = _IMP_atom.new_CHARMMTopology(*args)
12409 self.this.append(this)
12413 def get_parameters(self):
12414 """get_parameters(CHARMMTopology self) -> CHARMMParameters"""
12415 return _IMP_atom.CHARMMTopology_get_parameters(self)
12418 def add_sequence(self, sequence):
12419 """add_sequence(CHARMMTopology self, std::string sequence)"""
12420 return _IMP_atom.CHARMMTopology_add_sequence(self, sequence)
12423 def apply_default_patches(self):
12424 """apply_default_patches(CHARMMTopology self)"""
12425 return _IMP_atom.CHARMMTopology_apply_default_patches(self)
12428 def create_hierarchy(self, model):
12429 """create_hierarchy(CHARMMTopology self, Model model) -> Hierarchy"""
12430 return _IMP_atom.CHARMMTopology_create_hierarchy(self, model)
12433 def add_atom_types(self, hierarchy):
12434 """add_atom_types(CHARMMTopology self, Hierarchy hierarchy)"""
12435 return _IMP_atom.CHARMMTopology_add_atom_types(self, hierarchy)
12438 def add_coordinates(self, hierarchy):
12439 """add_coordinates(CHARMMTopology self, Hierarchy hierarchy)"""
12440 return _IMP_atom.CHARMMTopology_add_coordinates(self, hierarchy)
12443 def add_missing_atoms(self, hierarchy):
12444 """add_missing_atoms(CHARMMTopology self, Hierarchy hierarchy)"""
12445 return _IMP_atom.CHARMMTopology_add_missing_atoms(self, hierarchy)
12448 def setup_hierarchy(self, hierarchy):
12449 """setup_hierarchy(CHARMMTopology self, Hierarchy hierarchy)"""
12450 return _IMP_atom.CHARMMTopology_setup_hierarchy(self, hierarchy)
12453 def add_charges(self, hierarchy):
12454 """add_charges(CHARMMTopology self, Hierarchy hierarchy)"""
12455 return _IMP_atom.CHARMMTopology_add_charges(self, hierarchy)
12459 """add_bonds(CHARMMTopology self, Hierarchy hierarchy) -> IMP::Particles"""
12460 return _IMP_atom.CHARMMTopology_add_bonds(self, hierarchy)
12463 def add_dihedrals(self, hierarchy):
12464 """add_dihedrals(CHARMMTopology self, Hierarchy hierarchy) -> IMP::Particles"""
12465 return _IMP_atom.CHARMMTopology_add_dihedrals(self, hierarchy)
12468 def add_impropers(self, hierarchy):
12469 """add_impropers(CHARMMTopology self, Hierarchy hierarchy) -> IMP::Particles"""
12470 return _IMP_atom.CHARMMTopology_add_impropers(self, hierarchy)
12473 def remove_segment(self, d):
12474 """remove_segment(CHARMMTopology self, CHARMMSegmentTopology d)"""
12475 return _IMP_atom.CHARMMTopology_remove_segment(self, d)
12478 def remove_segments(self, d):
12479 """remove_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & d)"""
12480 return _IMP_atom.CHARMMTopology_remove_segments(self, d)
12483 def set_segments(self, ps):
12484 """set_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & ps)"""
12485 return _IMP_atom.CHARMMTopology_set_segments(self, ps)
12488 def set_segments_order(self, objs):
12489 """set_segments_order(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
12490 return _IMP_atom.CHARMMTopology_set_segments_order(self, objs)
12493 def add_segment(self, obj):
12494 """add_segment(CHARMMTopology self, CHARMMSegmentTopology obj) -> unsigned int"""
12495 return _IMP_atom.CHARMMTopology_add_segment(self, obj)
12498 def add_segments(self, objs):
12499 """add_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
12500 return _IMP_atom.CHARMMTopology_add_segments(self, objs)
12503 def clear_segments(self):
12504 """clear_segments(CHARMMTopology self)"""
12505 return _IMP_atom.CHARMMTopology_clear_segments(self)
12508 def get_number_of_segments(self):
12509 """get_number_of_segments(CHARMMTopology self) -> unsigned int"""
12510 return _IMP_atom.CHARMMTopology_get_number_of_segments(self)
12513 def get_has_segments(self):
12514 """get_has_segments(CHARMMTopology self) -> bool"""
12515 return _IMP_atom.CHARMMTopology_get_has_segments(self)
12519 """get_segment(CHARMMTopology self, unsigned int i) -> CHARMMSegmentTopology"""
12520 return _IMP_atom.CHARMMTopology_get_segment(self, i)
12523 def get_segments(self):
12524 """get_segments(CHARMMTopology self) -> IMP::atom::CHARMMSegmentTopologies"""
12525 return _IMP_atom.CHARMMTopology_get_segments(self)
12528 def reserve_segments(self, sz):
12529 """reserve_segments(CHARMMTopology self, unsigned int sz)"""
12530 return _IMP_atom.CHARMMTopology_reserve_segments(self, sz)
12533 def get_version_info(self):
12534 """get_version_info(CHARMMTopology self) -> VersionInfo"""
12535 return _IMP_atom.CHARMMTopology_get_version_info(self)
12539 """__str__(CHARMMTopology self) -> std::string"""
12540 return _IMP_atom.CHARMMTopology___str__(self)
12543 def __repr__(self):
12544 """__repr__(CHARMMTopology self) -> std::string"""
12545 return _IMP_atom.CHARMMTopology___repr__(self)
12550 return _object_cast_to_CHARMMTopology(o)
12552 CHARMMTopology_swigregister = _IMP_atom.CHARMMTopology_swigregister
12553 CHARMMTopology_swigregister(CHARMMTopology)
12556 """Proxy of C++ IMP::atom::CHARMMStereochemistryRestraint class"""
12557 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12559 def __init__(self, *args):
12561 __init__(IMP::atom::CHARMMStereochemistryRestraint self, Hierarchy h, CHARMMTopology topology) -> CHARMMStereochemistryRestraint
12562 __init__(IMP::atom::CHARMMStereochemistryRestraint self, Hierarchy h, CHARMMTopology topology, IMP::ParticlesTemp limit_to_these_particles) -> CHARMMStereochemistryRestraint
12564 this = _IMP_atom.new_CHARMMStereochemistryRestraint(*args)
12566 self.this.append(this)
12570 def get_pair_filter(self):
12571 """get_pair_filter(CHARMMStereochemistryRestraint self) -> StereochemistryPairFilter"""
12572 return _IMP_atom.CHARMMStereochemistryRestraint_get_pair_filter(self)
12575 def get_full_pair_filter(self):
12576 """get_full_pair_filter(CHARMMStereochemistryRestraint self) -> StereochemistryPairFilter"""
12577 return _IMP_atom.CHARMMStereochemistryRestraint_get_full_pair_filter(self)
12580 def do_get_inputs(self):
12581 """do_get_inputs(CHARMMStereochemistryRestraint self) -> IMP::ModelObjectsTemp"""
12582 return _IMP_atom.CHARMMStereochemistryRestraint_do_get_inputs(self)
12585 def get_version_info(self):
12586 """get_version_info(CHARMMStereochemistryRestraint self) -> VersionInfo"""
12587 return _IMP_atom.CHARMMStereochemistryRestraint_get_version_info(self)
12591 """__str__(CHARMMStereochemistryRestraint self) -> std::string"""
12592 return _IMP_atom.CHARMMStereochemistryRestraint___str__(self)
12595 def __repr__(self):
12596 """__repr__(CHARMMStereochemistryRestraint self) -> std::string"""
12597 return _IMP_atom.CHARMMStereochemistryRestraint___repr__(self)
12602 return _object_cast_to_CHARMMStereochemistryRestraint(o)
12604 CHARMMStereochemistryRestraint_swigregister = _IMP_atom.CHARMMStereochemistryRestraint_swigregister
12605 CHARMMStereochemistryRestraint_swigregister(CHARMMStereochemistryRestraint)
12610 add_bonds(Hierarchy d, ForceFieldParameters ffp)
12611 add_bonds(Hierarchy d)
12613 return _IMP_atom.add_bonds(*args)
12617 add_radii(Hierarchy d, ForceFieldParameters ffp, FloatKey radius_key)
12618 add_radii(Hierarchy d, ForceFieldParameters ffp)
12619 add_radii(Hierarchy d)
12621 return _IMP_atom.add_radii(*args)
12623 _IMP_atom.ALBER_swigconstant(_IMP_atom)
12624 ALBER = _IMP_atom.ALBER
12626 _IMP_atom.HARPAZ_swigconstant(_IMP_atom)
12627 HARPAZ = _IMP_atom.HARPAZ
12629 _IMP_atom.ANDERSSON_swigconstant(_IMP_atom)
12630 ANDERSSON = _IMP_atom.ANDERSSON
12632 _IMP_atom.TSAI_swigconstant(_IMP_atom)
12633 TSAI = _IMP_atom.TSAI
12635 _IMP_atom.QUILLIN_swigconstant(_IMP_atom)
12636 QUILLIN = _IMP_atom.QUILLIN
12638 _IMP_atom.SQUIRE_swigconstant(_IMP_atom)
12639 SQUIRE = _IMP_atom.SQUIRE
12642 """get_protein_density_from_reference(IMP::atom::ProteinDensityReference densityReference) -> double"""
12643 return _IMP_atom.get_protein_density_from_reference(densityReference)
12647 get_volume_from_mass(double m, IMP::atom::ProteinDensityReference ref) -> double
12648 get_volume_from_mass(double m) -> double
12650 return _IMP_atom.get_volume_from_mass(*args)
12654 get_mass_from_volume(double v, IMP::atom::ProteinDensityReference ref) -> double
12655 get_mass_from_volume(double v) -> double
12657 return _IMP_atom.get_mass_from_volume(*args)
12660 """get_mass_from_number_of_residues(unsigned int num_aa) -> double"""
12661 return _IMP_atom.get_mass_from_number_of_residues(num_aa)
12664 """get_volume_from_residue_type(ResidueType rt) -> double"""
12665 return _IMP_atom.get_volume_from_residue_type(rt)
12668 """get_molarity(double n, double volume) -> double"""
12669 return _IMP_atom.get_molarity(n, volume)
12671 def get_kd(na, nb, nab, volume):
12672 """get_kd(double na, double nb, double nab, double volume) -> double"""
12673 return _IMP_atom.get_kd(na, nb, nab, volume)
12677 get_einstein_diffusion_coefficient(double r, double temp=-1) -> double
12678 get_einstein_diffusion_coefficient(double r) -> double
12680 return _IMP_atom.get_einstein_diffusion_coefficient(r, temp)
12684 get_einstein_rotational_diffusion_coefficient(double r, double temp=-1) -> double
12685 get_einstein_rotational_diffusion_coefficient(double r) -> double
12687 return _IMP_atom.get_einstein_rotational_diffusion_coefficient(r, temp)
12691 get_diffusion_length(double D, double t) -> double
12692 get_diffusion_length(double D, double force, double t, double temp=-1) -> double
12693 get_diffusion_length(double D, double force, double t) -> double
12695 return _IMP_atom.get_diffusion_length(*args)
12698 """get_diffusion_angle(double D, double dtfs) -> double"""
12699 return _IMP_atom.get_diffusion_angle(D, dtfs)
12703 get_diffusion_coefficient(IMP::algebra::Vector3Ds const & displacements, double dt) -> double
12704 get_diffusion_coefficient(IMP::algebra::Vector3Ds const & displacements, IMP::Floats const & dts) -> double
12706 return _IMP_atom.get_diffusion_coefficient(*args)
12709 """get_rotational_diffusion_coefficient(IMP::algebra::Rotation3Ds const & orientations, double dt) -> double"""
12710 return _IMP_atom.get_rotational_diffusion_coefficient(orientations, dt)
12712 def get_energy_in_femto_joules(energy_in_kcal_per_mol):
12713 """get_energy_in_femto_joules(double energy_in_kcal_per_mol) -> double"""
12714 return _IMP_atom.get_energy_in_femto_joules(energy_in_kcal_per_mol)
12717 """get_force_in_femto_newtons(double force_in_kcal_per_mol_per_angstrom) -> double"""
12718 return _IMP_atom.get_force_in_femto_newtons(force_in_kcal_per_mol_per_angstrom)
12721 """get_spring_constant_in_femto_newtons_per_angstrom(double k_in_kcal_per_mol_per_angstrom_square) -> double"""
12722 return _IMP_atom.get_spring_constant_in_femto_newtons_per_angstrom(k_in_kcal_per_mol_per_angstrom_square)
12724 """Proxy of C++ IMP::atom::EzRestraint class"""
12725 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12727 def __init__(self, m, ps):
12728 """__init__(IMP::atom::EzRestraint self, Model m, _ParticleIndexesAdaptor ps) -> EzRestraint"""
12729 this = _IMP_atom.new_EzRestraint(m, ps)
12731 self.this.append(this)
12735 def get_version_info(self):
12736 """get_version_info(EzRestraint self) -> VersionInfo"""
12737 return _IMP_atom.EzRestraint_get_version_info(self)
12741 """__str__(EzRestraint self) -> std::string"""
12742 return _IMP_atom.EzRestraint___str__(self)
12745 def __repr__(self):
12746 """__repr__(EzRestraint self) -> std::string"""
12747 return _IMP_atom.EzRestraint___repr__(self)
12752 return _object_cast_to_EzRestraint(o)
12754 EzRestraint_swigregister = _IMP_atom.EzRestraint_swigregister
12755 EzRestraint_swigregister(EzRestraint)
12760 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
12761 create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0, double volume=-1) -> Hierarchy
12762 create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0) -> Hierarchy
12763 create_protein(Model m, std::string name, double target_radius, int number_of_residues) -> Hierarchy
12764 create_protein(Model m, std::string name, double target_radius, IMP::Ints const domain_boundaries) -> Hierarchy
12766 return _IMP_atom.create_protein(*args)
12770 create_simplified_along_backbone(Hierarchy input, int num_res, bool keep_detailed=False) -> Hierarchy
12771 create_simplified_along_backbone(Hierarchy input, int num_res) -> Hierarchy
12772 create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments, bool keep_detailed=False) -> Hierarchy
12773 create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments) -> Hierarchy
12775 return _IMP_atom.create_simplified_along_backbone(*args)
12778 """create_simplified_from_volume(Hierarchy h, double resolution) -> Hierarchy"""
12779 return _IMP_atom.create_simplified_from_volume(h, resolution)
12782 """create_simplified_assembly_from_volume(Hierarchy h, double resolution) -> Hierarchy"""
12783 return _IMP_atom.create_simplified_assembly_from_volume(h, resolution)
12785 def get_residue_indexes(h):
12786 """get_residue_indexes(Hierarchy h) -> IMP::Ints"""
12787 return _IMP_atom.get_residue_indexes(h)
12789 def get_residue_type(*args):
12791 get_residue_type(char c) -> ResidueType
12792 get_residue_type(Hierarchy h) -> ResidueType
12794 return _IMP_atom.get_residue_type(*args)
12796 def get_atom_type(h):
12797 """get_atom_type(Hierarchy h) -> AtomType"""
12798 return _IMP_atom.get_atom_type(h)
12800 def get_domain_name(h):
12801 """get_domain_name(Hierarchy h) -> std::string"""
12802 return _IMP_atom.get_domain_name(h)
12806 create_excluded_volume_restraint(IMP::atom::Selections const & s) -> Restraint
12807 create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs, double resolution=-1) -> Restraint
12808 create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs) -> Restraint
12810 return _IMP_atom.create_excluded_volume_restraint(*args)
12814 setup_as_approximation(Particle h, IMP::ParticlesTemp const & other, double resolution=-1)
12815 setup_as_approximation(Particle h, IMP::ParticlesTemp const & other)
12816 setup_as_approximation(Hierarchy h, double resolution=-1)
12817 setup_as_approximation(Hierarchy h)
12819 return _IMP_atom.setup_as_approximation(*args)
12820 class _HierarchyTreeVertexIndex(object):
12821 """Proxy of C++ IMP::atom::HierarchyTreeVertexIndex class"""
12822 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12823 __repr__ = _swig_repr
12825 def __init__(self):
12826 """__init__(IMP::atom::HierarchyTreeVertexIndex self) -> _HierarchyTreeVertexIndex"""
12827 this = _IMP_atom.new__HierarchyTreeVertexIndex()
12829 self.this.append(this)
12832 __swig_destroy__ = _IMP_atom.delete__HierarchyTreeVertexIndex
12833 __del__ =
lambda self:
None
12834 _HierarchyTreeVertexIndex_swigregister = _IMP_atom._HierarchyTreeVertexIndex_swigregister
12835 _HierarchyTreeVertexIndex_swigregister(_HierarchyTreeVertexIndex)
12838 def show_as_graphviz(name, out):
12839 """show_as_graphviz(IMP::atom::HierarchyTree const & name, TextOutput out)"""
12840 return _IMP_atom.show_as_graphviz(name, out)
12842 def get_vertex_index(g):
12843 """get_vertex_index(IMP::atom::HierarchyTree const & g) -> _HierarchyTreeVertexIndex"""
12844 return _IMP_atom.get_vertex_index(g)
12847 """get_hierarchy_tree(Hierarchy h) -> IMP::atom::HierarchyTree"""
12848 return _IMP_atom.get_hierarchy_tree(h)
12850 """Proxy of C++ IMP::atom::HierarchyGeometry class"""
12851 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12853 def __init__(self, d, resolution=0):
12855 __init__(IMP::atom::HierarchyGeometry self, Hierarchy d, double resolution=0) -> HierarchyGeometry
12856 __init__(IMP::atom::HierarchyGeometry self, Hierarchy d) -> HierarchyGeometry
12858 this = _IMP_atom.new_HierarchyGeometry(d, resolution)
12860 self.this.append(this)
12864 def get_version_info(self):
12865 """get_version_info(HierarchyGeometry self) -> VersionInfo"""
12866 return _IMP_atom.HierarchyGeometry_get_version_info(self)
12870 """__str__(HierarchyGeometry self) -> std::string"""
12871 return _IMP_atom.HierarchyGeometry___str__(self)
12874 def __repr__(self):
12875 """__repr__(HierarchyGeometry self) -> std::string"""
12876 return _IMP_atom.HierarchyGeometry___repr__(self)
12881 return _object_cast_to_HierarchyGeometry(o)
12883 HierarchyGeometry_swigregister = _IMP_atom.HierarchyGeometry_swigregister
12884 HierarchyGeometry_swigregister(HierarchyGeometry)
12887 """Proxy of C++ IMP::atom::HierarchiesGeometry class"""
12888 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12890 def __init__(self, sc, resolution=-1):
12892 __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc, double resolution=-1) -> HierarchiesGeometry
12893 __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc) -> HierarchiesGeometry
12895 this = _IMP_atom.new_HierarchiesGeometry(sc, resolution)
12897 self.this.append(this)
12901 def get_version_info(self):
12902 """get_version_info(HierarchiesGeometry self) -> VersionInfo"""
12903 return _IMP_atom.HierarchiesGeometry_get_version_info(self)
12907 """__str__(HierarchiesGeometry self) -> std::string"""
12908 return _IMP_atom.HierarchiesGeometry___str__(self)
12911 def __repr__(self):
12912 """__repr__(HierarchiesGeometry self) -> std::string"""
12913 return _IMP_atom.HierarchiesGeometry___repr__(self)
12918 return _object_cast_to_HierarchiesGeometry(o)
12920 HierarchiesGeometry_swigregister = _IMP_atom.HierarchiesGeometry_swigregister
12921 HierarchiesGeometry_swigregister(HierarchiesGeometry)
12926 transform(Hierarchy h, Transformation3D tr)
12927 transform(Hierarchy h, Transformation3D tr)
12929 return _IMP_atom.transform(*args)
12930 class DopePairScore(_ADopeBase):
12931 """Proxy of C++ IMP::atom::DopePairScore class"""
12932 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12934 def __init__(self, *args):
12936 __init__(IMP::atom::DopePairScore self, double threshold) -> DopePairScore
12937 __init__(IMP::atom::DopePairScore self) -> DopePairScore
12938 __init__(IMP::atom::DopePairScore self, double threshold, TextInput data_file) -> DopePairScore
12940 this = _IMP_atom.new_DopePairScore(*args)
12942 self.this.append(this)
12947 """__str__(DopePairScore self) -> std::string"""
12948 return _IMP_atom.DopePairScore___str__(self)
12951 def __repr__(self):
12952 """__repr__(DopePairScore self) -> std::string"""
12953 return _IMP_atom.DopePairScore___repr__(self)
12958 return _object_cast_to_DopePairScore(o)
12960 __swig_destroy__ = _IMP_atom.delete_DopePairScore
12961 __del__ =
lambda self:
None
12962 DopePairScore_swigregister = _IMP_atom.DopePairScore_swigregister
12963 DopePairScore_swigregister(DopePairScore)
12967 """add_dope_score_data(Hierarchy h)"""
12968 return _IMP_atom.add_dope_score_data(h)
12969 class LoopStatisticalPairScore(_ALoopStatisticalBase):
12970 """Proxy of C++ IMP::atom::LoopStatisticalPairScore class"""
12971 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12973 def __init__(self, *args):
12975 __init__(IMP::atom::LoopStatisticalPairScore self, double threshold) -> LoopStatisticalPairScore
12976 __init__(IMP::atom::LoopStatisticalPairScore self) -> LoopStatisticalPairScore
12977 __init__(IMP::atom::LoopStatisticalPairScore self, double threshold, TextInput data_file) -> LoopStatisticalPairScore
12979 this = _IMP_atom.new_LoopStatisticalPairScore(*args)
12981 self.this.append(this)
12986 """__str__(LoopStatisticalPairScore self) -> std::string"""
12987 return _IMP_atom.LoopStatisticalPairScore___str__(self)
12990 def __repr__(self):
12991 """__repr__(LoopStatisticalPairScore self) -> std::string"""
12992 return _IMP_atom.LoopStatisticalPairScore___repr__(self)
12997 return _object_cast_to_LoopStatisticalPairScore(o)
12999 __swig_destroy__ = _IMP_atom.delete_LoopStatisticalPairScore
13000 __del__ =
lambda self:
None
13001 LoopStatisticalPairScore_swigregister = _IMP_atom.LoopStatisticalPairScore_swigregister
13002 LoopStatisticalPairScore_swigregister(LoopStatisticalPairScore)
13006 """add_loop_statistical_score_data(Hierarchy h)"""
13007 return _IMP_atom.add_loop_statistical_score_data(h)
13008 class OrientedSoapPairScore(_OrientedSoapBase):
13009 """Proxy of C++ IMP::atom::OrientedSoapPairScore class"""
13010 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13012 def __init__(self, library):
13013 """__init__(IMP::atom::OrientedSoapPairScore self, std::string library) -> OrientedSoapPairScore"""
13014 this = _IMP_atom.new_OrientedSoapPairScore(library)
13016 self.this.append(this)
13020 def get_pair_filter(self):
13021 """get_pair_filter(OrientedSoapPairScore self) -> SoapPairFilter"""
13022 return _IMP_atom.OrientedSoapPairScore_get_pair_filter(self)
13026 """__str__(OrientedSoapPairScore self) -> std::string"""
13027 return _IMP_atom.OrientedSoapPairScore___str__(self)
13030 def __repr__(self):
13031 """__repr__(OrientedSoapPairScore self) -> std::string"""
13032 return _IMP_atom.OrientedSoapPairScore___repr__(self)
13037 return _object_cast_to_OrientedSoapPairScore(o)
13039 __swig_destroy__ = _IMP_atom.delete_OrientedSoapPairScore
13040 __del__ =
lambda self:
None
13041 OrientedSoapPairScore_swigregister = _IMP_atom.OrientedSoapPairScore_swigregister
13042 OrientedSoapPairScore_swigregister(OrientedSoapPairScore)
13045 """Proxy of C++ IMP::atom::SameResiduePairFilter class"""
13046 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13048 def __init__(self):
13049 """__init__(IMP::atom::SameResiduePairFilter self) -> SameResiduePairFilter"""
13050 this = _IMP_atom.new_SameResiduePairFilter()
13052 self.this.append(this)
13056 def do_get_inputs(self, m, pis):
13057 """do_get_inputs(SameResiduePairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
13058 return _IMP_atom.SameResiduePairFilter_do_get_inputs(self, m, pis)
13061 def get_value(self, *args):
13063 get_value(SameResiduePairFilter self, IMP::ParticlePair const & a) -> int
13064 get_value(SameResiduePairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
13066 return _IMP_atom.SameResiduePairFilter_get_value(self, *args)
13069 def get_value_index(self, *args):
13071 get_value_index(SameResiduePairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
13072 get_value_index(SameResiduePairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
13074 return _IMP_atom.SameResiduePairFilter_get_value_index(self, *args)
13077 def get_version_info(self):
13078 """get_version_info(SameResiduePairFilter self) -> VersionInfo"""
13079 return _IMP_atom.SameResiduePairFilter_get_version_info(self)
13083 """__str__(SameResiduePairFilter self) -> std::string"""
13084 return _IMP_atom.SameResiduePairFilter___str__(self)
13087 def __repr__(self):
13088 """__repr__(SameResiduePairFilter self) -> std::string"""
13089 return _IMP_atom.SameResiduePairFilter___repr__(self)
13094 return _object_cast_to_SameResiduePairFilter(o)
13096 SameResiduePairFilter_swigregister = _IMP_atom.SameResiduePairFilter_swigregister
13097 SameResiduePairFilter_swigregister(SameResiduePairFilter)
13100 """Proxy of C++ IMP::atom::RemoveRigidMotionOptimizerState class"""
13101 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13103 def __init__(self, m, pis):
13104 """__init__(IMP::atom::RemoveRigidMotionOptimizerState self, Model m, _ParticleIndexesAdaptor pis) -> RemoveRigidMotionOptimizerState"""
13105 this = _IMP_atom.new_RemoveRigidMotionOptimizerState(m, pis)
13107 self.this.append(this)
13111 def set_particles(self, pis):
13112 """set_particles(RemoveRigidMotionOptimizerState self, IMP::Particles const & pis)"""
13113 return _IMP_atom.RemoveRigidMotionOptimizerState_set_particles(self, pis)
13116 def remove_rigid_motion(self):
13117 """remove_rigid_motion(RemoveRigidMotionOptimizerState self)"""
13118 return _IMP_atom.RemoveRigidMotionOptimizerState_remove_rigid_motion(self)
13121 def get_version_info(self):
13122 """get_version_info(RemoveRigidMotionOptimizerState self) -> VersionInfo"""
13123 return _IMP_atom.RemoveRigidMotionOptimizerState_get_version_info(self)
13127 """__str__(RemoveRigidMotionOptimizerState self) -> std::string"""
13128 return _IMP_atom.RemoveRigidMotionOptimizerState___str__(self)
13131 def __repr__(self):
13132 """__repr__(RemoveRigidMotionOptimizerState self) -> std::string"""
13133 return _IMP_atom.RemoveRigidMotionOptimizerState___repr__(self)
13138 return _object_cast_to_RemoveRigidMotionOptimizerState(o)
13140 RemoveRigidMotionOptimizerState_swigregister = _IMP_atom.RemoveRigidMotionOptimizerState_swigregister
13141 RemoveRigidMotionOptimizerState_swigregister(RemoveRigidMotionOptimizerState)
13144 """Proxy of C++ IMP::atom::BerendsenThermostatOptimizerState class"""
13145 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13147 def __init__(self, pis, temperature, tau):
13148 """__init__(IMP::atom::BerendsenThermostatOptimizerState self, IMP::Particles const & pis, double temperature, double tau) -> BerendsenThermostatOptimizerState"""
13149 this = _IMP_atom.new_BerendsenThermostatOptimizerState(pis, temperature, tau)
13151 self.this.append(this)
13155 def set_particles(self, pis):
13156 """set_particles(BerendsenThermostatOptimizerState self, IMP::Particles const & pis)"""
13157 return _IMP_atom.BerendsenThermostatOptimizerState_set_particles(self, pis)
13160 def get_temperature(self):
13161 """get_temperature(BerendsenThermostatOptimizerState self) -> double"""
13162 return _IMP_atom.BerendsenThermostatOptimizerState_get_temperature(self)
13166 """get_tau(BerendsenThermostatOptimizerState self) -> double"""
13167 return _IMP_atom.BerendsenThermostatOptimizerState_get_tau(self)
13170 def set_temperature(self, temperature):
13171 """set_temperature(BerendsenThermostatOptimizerState self, double temperature)"""
13172 return _IMP_atom.BerendsenThermostatOptimizerState_set_temperature(self, temperature)
13175 def set_tau(self, tau):
13176 """set_tau(BerendsenThermostatOptimizerState self, double tau)"""
13177 return _IMP_atom.BerendsenThermostatOptimizerState_set_tau(self, tau)
13180 def rescale_velocities(self):
13181 """rescale_velocities(BerendsenThermostatOptimizerState self)"""
13182 return _IMP_atom.BerendsenThermostatOptimizerState_rescale_velocities(self)
13185 def get_version_info(self):
13186 """get_version_info(BerendsenThermostatOptimizerState self) -> VersionInfo"""
13187 return _IMP_atom.BerendsenThermostatOptimizerState_get_version_info(self)
13191 """__str__(BerendsenThermostatOptimizerState self) -> std::string"""
13192 return _IMP_atom.BerendsenThermostatOptimizerState___str__(self)
13195 def __repr__(self):
13196 """__repr__(BerendsenThermostatOptimizerState self) -> std::string"""
13197 return _IMP_atom.BerendsenThermostatOptimizerState___repr__(self)
13202 return _object_cast_to_BerendsenThermostatOptimizerState(o)
13204 BerendsenThermostatOptimizerState_swigregister = _IMP_atom.BerendsenThermostatOptimizerState_swigregister
13205 BerendsenThermostatOptimizerState_swigregister(BerendsenThermostatOptimizerState)
13208 """Proxy of C++ IMP::atom::LangevinThermostatOptimizerState class"""
13209 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13211 def __init__(self, m, pis, temperature, gamma):
13212 """__init__(IMP::atom::LangevinThermostatOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature, double gamma) -> LangevinThermostatOptimizerState"""
13213 this = _IMP_atom.new_LangevinThermostatOptimizerState(m, pis, temperature, gamma)
13215 self.this.append(this)
13219 def set_particles(self, pis):
13220 """set_particles(LangevinThermostatOptimizerState self, IMP::Particles const & pis)"""
13221 return _IMP_atom.LangevinThermostatOptimizerState_set_particles(self, pis)
13224 def get_temperature(self):
13225 """get_temperature(LangevinThermostatOptimizerState self) -> double"""
13226 return _IMP_atom.LangevinThermostatOptimizerState_get_temperature(self)
13229 def get_gamma(self):
13230 """get_gamma(LangevinThermostatOptimizerState self) -> double"""
13231 return _IMP_atom.LangevinThermostatOptimizerState_get_gamma(self)
13234 def set_temperature(self, temperature):
13235 """set_temperature(LangevinThermostatOptimizerState self, double temperature)"""
13236 return _IMP_atom.LangevinThermostatOptimizerState_set_temperature(self, temperature)
13239 def set_gamma(self, gamma):
13240 """set_gamma(LangevinThermostatOptimizerState self, double gamma)"""
13241 return _IMP_atom.LangevinThermostatOptimizerState_set_gamma(self, gamma)
13244 def rescale_velocities(self):
13245 """rescale_velocities(LangevinThermostatOptimizerState self)"""
13246 return _IMP_atom.LangevinThermostatOptimizerState_rescale_velocities(self)
13249 def get_version_info(self):
13250 """get_version_info(LangevinThermostatOptimizerState self) -> VersionInfo"""
13251 return _IMP_atom.LangevinThermostatOptimizerState_get_version_info(self)
13255 """__str__(LangevinThermostatOptimizerState self) -> std::string"""
13256 return _IMP_atom.LangevinThermostatOptimizerState___str__(self)
13259 def __repr__(self):
13260 """__repr__(LangevinThermostatOptimizerState self) -> std::string"""
13261 return _IMP_atom.LangevinThermostatOptimizerState___repr__(self)
13266 return _object_cast_to_LangevinThermostatOptimizerState(o)
13268 LangevinThermostatOptimizerState_swigregister = _IMP_atom.LangevinThermostatOptimizerState_swigregister
13269 LangevinThermostatOptimizerState_swigregister(LangevinThermostatOptimizerState)
13272 """Proxy of C++ IMP::atom::PDBSelector class"""
13273 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13275 def __init__(self, name):
13276 """__init__(IMP::atom::PDBSelector self, std::string name) -> PDBSelector"""
13277 if self.__class__ == PDBSelector:
13281 this = _IMP_atom.new_PDBSelector(_self, name)
13283 self.this.append(this)
13287 if self.__class__ != PDBSelector:
13288 _director_objects.register(self)
13293 def get_is_selected(self, pdb_line):
13294 """get_is_selected(PDBSelector self, std::string const & pdb_line) -> bool"""
13295 return _IMP_atom.PDBSelector_get_is_selected(self, pdb_line)
13297 __swig_destroy__ = _IMP_atom.delete_PDBSelector
13298 __del__ =
lambda self:
None
13301 """__str__(PDBSelector self) -> std::string"""
13302 return _IMP_atom.PDBSelector___str__(self)
13305 def __repr__(self):
13306 """__repr__(PDBSelector self) -> std::string"""
13307 return _IMP_atom.PDBSelector___repr__(self)
13312 return _object_cast_to_PDBSelector(o)
13315 def get_type_name(self):
13316 return self.__class__.__name__
13317 def do_show(self, out):
13319 def get_version_info(self):
13320 if"IMP::atom" ==
"IMP":
13321 return VersionInfo(self.__module__,
13328 return _object_cast_to_PDBSelector(o)
13331 def __and__(self, s):
13332 return AndPDBSelector(self, s)
13333 def __or__(self, s):
13334 return OrPDBSelector(self, s)
13335 def __xor__(self, s):
13336 return XorPDBSelector(self, s)
13337 def __invert__(self):
13338 return NotPDBSelector(self)
13339 def __sub__(self, s):
13340 return AndPDBSelector(self, NotPDBSelector(s))
13342 def __disown__(self):
13344 _IMP_atom.disown_PDBSelector(self)
13345 return weakref_proxy(self)
13347 def do_destroy(self):
13348 """do_destroy(PDBSelector self)"""
13349 return _IMP_atom.PDBSelector_do_destroy(self)
13351 PDBSelector_swigregister = _IMP_atom.PDBSelector_swigregister
13352 PDBSelector_swigregister(PDBSelector)
13354 class NonAlternativePDBSelector(PDBSelector):
13355 """Proxy of C++ IMP::atom::NonAlternativePDBSelector class"""
13356 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13358 def __init__(self, *args):
13360 __init__(IMP::atom::NonAlternativePDBSelector self, std::string name) -> NonAlternativePDBSelector
13361 __init__(IMP::atom::NonAlternativePDBSelector self) -> NonAlternativePDBSelector
13363 this = _IMP_atom.new_NonAlternativePDBSelector(*args)
13365 self.this.append(this)
13369 def get_version_info(self):
13370 """get_version_info(NonAlternativePDBSelector self) -> VersionInfo"""
13371 return _IMP_atom.NonAlternativePDBSelector_get_version_info(self)
13375 """__str__(NonAlternativePDBSelector self) -> std::string"""
13376 return _IMP_atom.NonAlternativePDBSelector___str__(self)
13379 def __repr__(self):
13380 """__repr__(NonAlternativePDBSelector self) -> std::string"""
13381 return _IMP_atom.NonAlternativePDBSelector___repr__(self)
13386 return _object_cast_to_NonAlternativePDBSelector(o)
13388 NonAlternativePDBSelector_swigregister = _IMP_atom.NonAlternativePDBSelector_swigregister
13389 NonAlternativePDBSelector_swigregister(NonAlternativePDBSelector)
13391 class ATOMPDBSelector(NonAlternativePDBSelector):
13392 """Proxy of C++ IMP::atom::ATOMPDBSelector class"""
13393 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13395 def __init__(self, *args):
13397 __init__(IMP::atom::ATOMPDBSelector self, std::string name) -> ATOMPDBSelector
13398 __init__(IMP::atom::ATOMPDBSelector self) -> ATOMPDBSelector
13400 this = _IMP_atom.new_ATOMPDBSelector(*args)
13402 self.this.append(this)
13407 """__str__(ATOMPDBSelector self) -> std::string"""
13408 return _IMP_atom.ATOMPDBSelector___str__(self)
13411 def __repr__(self):
13412 """__repr__(ATOMPDBSelector self) -> std::string"""
13413 return _IMP_atom.ATOMPDBSelector___repr__(self)
13418 return _object_cast_to_ATOMPDBSelector(o)
13420 ATOMPDBSelector_swigregister = _IMP_atom.ATOMPDBSelector_swigregister
13421 ATOMPDBSelector_swigregister(ATOMPDBSelector)
13423 class CAlphaPDBSelector(NonAlternativePDBSelector):
13424 """Proxy of C++ IMP::atom::CAlphaPDBSelector class"""
13425 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13427 def __init__(self, *args):
13429 __init__(IMP::atom::CAlphaPDBSelector self, std::string name) -> CAlphaPDBSelector
13430 __init__(IMP::atom::CAlphaPDBSelector self) -> CAlphaPDBSelector
13432 this = _IMP_atom.new_CAlphaPDBSelector(*args)
13434 self.this.append(this)
13439 """__str__(CAlphaPDBSelector self) -> std::string"""
13440 return _IMP_atom.CAlphaPDBSelector___str__(self)
13443 def __repr__(self):
13444 """__repr__(CAlphaPDBSelector self) -> std::string"""
13445 return _IMP_atom.CAlphaPDBSelector___repr__(self)
13450 return _object_cast_to_CAlphaPDBSelector(o)
13452 CAlphaPDBSelector_swigregister = _IMP_atom.CAlphaPDBSelector_swigregister
13453 CAlphaPDBSelector_swigregister(CAlphaPDBSelector)
13455 class CBetaPDBSelector(NonAlternativePDBSelector):
13456 """Proxy of C++ IMP::atom::CBetaPDBSelector class"""
13457 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13459 def __init__(self, *args):
13461 __init__(IMP::atom::CBetaPDBSelector self, std::string name) -> CBetaPDBSelector
13462 __init__(IMP::atom::CBetaPDBSelector self) -> CBetaPDBSelector
13464 this = _IMP_atom.new_CBetaPDBSelector(*args)
13466 self.this.append(this)
13471 """__str__(CBetaPDBSelector self) -> std::string"""
13472 return _IMP_atom.CBetaPDBSelector___str__(self)
13475 def __repr__(self):
13476 """__repr__(CBetaPDBSelector self) -> std::string"""
13477 return _IMP_atom.CBetaPDBSelector___repr__(self)
13482 return _object_cast_to_CBetaPDBSelector(o)
13484 CBetaPDBSelector_swigregister = _IMP_atom.CBetaPDBSelector_swigregister
13485 CBetaPDBSelector_swigregister(CBetaPDBSelector)
13487 class AtomTypePDBSelector(PDBSelector):
13488 """Proxy of C++ IMP::atom::AtomTypePDBSelector class"""
13489 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13491 def __init__(self, *args):
13493 __init__(IMP::atom::AtomTypePDBSelector self, IMP::Strings atom_types, std::string name) -> AtomTypePDBSelector
13494 __init__(IMP::atom::AtomTypePDBSelector self, IMP::Strings atom_types) -> AtomTypePDBSelector
13496 this = _IMP_atom.new_AtomTypePDBSelector(*args)
13498 self.this.append(this)
13502 def get_version_info(self):
13503 """get_version_info(AtomTypePDBSelector self) -> VersionInfo"""
13504 return _IMP_atom.AtomTypePDBSelector_get_version_info(self)
13508 """__str__(AtomTypePDBSelector self) -> std::string"""
13509 return _IMP_atom.AtomTypePDBSelector___str__(self)
13512 def __repr__(self):
13513 """__repr__(AtomTypePDBSelector self) -> std::string"""
13514 return _IMP_atom.AtomTypePDBSelector___repr__(self)
13519 return _object_cast_to_AtomTypePDBSelector(o)
13521 AtomTypePDBSelector_swigregister = _IMP_atom.AtomTypePDBSelector_swigregister
13522 AtomTypePDBSelector_swigregister(AtomTypePDBSelector)
13524 class ResidueTypePDBSelector(PDBSelector):
13525 """Proxy of C++ IMP::atom::ResidueTypePDBSelector class"""
13526 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13528 def __init__(self, *args):
13530 __init__(IMP::atom::ResidueTypePDBSelector self, IMP::Strings residue_types, std::string name) -> ResidueTypePDBSelector
13531 __init__(IMP::atom::ResidueTypePDBSelector self, IMP::Strings residue_types) -> ResidueTypePDBSelector
13533 this = _IMP_atom.new_ResidueTypePDBSelector(*args)
13535 self.this.append(this)
13539 def get_version_info(self):
13540 """get_version_info(ResidueTypePDBSelector self) -> VersionInfo"""
13541 return _IMP_atom.ResidueTypePDBSelector_get_version_info(self)
13545 """__str__(ResidueTypePDBSelector self) -> std::string"""
13546 return _IMP_atom.ResidueTypePDBSelector___str__(self)
13549 def __repr__(self):
13550 """__repr__(ResidueTypePDBSelector self) -> std::string"""
13551 return _IMP_atom.ResidueTypePDBSelector___repr__(self)
13556 return _object_cast_to_ResidueTypePDBSelector(o)
13558 ResidueTypePDBSelector_swigregister = _IMP_atom.ResidueTypePDBSelector_swigregister
13559 ResidueTypePDBSelector_swigregister(ResidueTypePDBSelector)
13561 class CPDBSelector(NonAlternativePDBSelector):
13562 """Proxy of C++ IMP::atom::CPDBSelector class"""
13563 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13565 def __init__(self, *args):
13567 __init__(IMP::atom::CPDBSelector self, std::string name) -> CPDBSelector
13568 __init__(IMP::atom::CPDBSelector self) -> CPDBSelector
13570 this = _IMP_atom.new_CPDBSelector(*args)
13572 self.this.append(this)
13577 """__str__(CPDBSelector self) -> std::string"""
13578 return _IMP_atom.CPDBSelector___str__(self)
13581 def __repr__(self):
13582 """__repr__(CPDBSelector self) -> std::string"""
13583 return _IMP_atom.CPDBSelector___repr__(self)
13588 return _object_cast_to_CPDBSelector(o)
13590 CPDBSelector_swigregister = _IMP_atom.CPDBSelector_swigregister
13591 CPDBSelector_swigregister(CPDBSelector)
13593 class NPDBSelector(NonAlternativePDBSelector):
13594 """Proxy of C++ IMP::atom::NPDBSelector class"""
13595 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13597 def __init__(self, *args):
13599 __init__(IMP::atom::NPDBSelector self, std::string name) -> NPDBSelector
13600 __init__(IMP::atom::NPDBSelector self) -> NPDBSelector
13602 this = _IMP_atom.new_NPDBSelector(*args)
13604 self.this.append(this)
13609 """__str__(NPDBSelector self) -> std::string"""
13610 return _IMP_atom.NPDBSelector___str__(self)
13613 def __repr__(self):
13614 """__repr__(NPDBSelector self) -> std::string"""
13615 return _IMP_atom.NPDBSelector___repr__(self)
13620 return _object_cast_to_NPDBSelector(o)
13622 NPDBSelector_swigregister = _IMP_atom.NPDBSelector_swigregister
13623 NPDBSelector_swigregister(NPDBSelector)
13625 class AllPDBSelector(PDBSelector):
13626 """Proxy of C++ IMP::atom::AllPDBSelector class"""
13627 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13629 def __init__(self, *args):
13631 __init__(IMP::atom::AllPDBSelector self, std::string name) -> AllPDBSelector
13632 __init__(IMP::atom::AllPDBSelector self) -> AllPDBSelector
13634 this = _IMP_atom.new_AllPDBSelector(*args)
13636 self.this.append(this)
13640 def get_version_info(self):
13641 """get_version_info(AllPDBSelector self) -> VersionInfo"""
13642 return _IMP_atom.AllPDBSelector_get_version_info(self)
13646 """__str__(AllPDBSelector self) -> std::string"""
13647 return _IMP_atom.AllPDBSelector___str__(self)
13650 def __repr__(self):
13651 """__repr__(AllPDBSelector self) -> std::string"""
13652 return _IMP_atom.AllPDBSelector___repr__(self)
13657 return _object_cast_to_AllPDBSelector(o)
13659 AllPDBSelector_swigregister = _IMP_atom.AllPDBSelector_swigregister
13660 AllPDBSelector_swigregister(AllPDBSelector)
13662 class ChainPDBSelector(NonAlternativePDBSelector):
13663 """Proxy of C++ IMP::atom::ChainPDBSelector class"""
13664 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13666 def __init__(self, *args):
13668 __init__(IMP::atom::ChainPDBSelector self, std::string const & chains, std::string name) -> ChainPDBSelector
13669 __init__(IMP::atom::ChainPDBSelector self, std::string const & chains) -> ChainPDBSelector
13671 this = _IMP_atom.new_ChainPDBSelector(*args)
13673 self.this.append(this)
13678 """__str__(ChainPDBSelector self) -> std::string"""
13679 return _IMP_atom.ChainPDBSelector___str__(self)
13682 def __repr__(self):
13683 """__repr__(ChainPDBSelector self) -> std::string"""
13684 return _IMP_atom.ChainPDBSelector___repr__(self)
13689 return _object_cast_to_ChainPDBSelector(o)
13691 ChainPDBSelector_swigregister = _IMP_atom.ChainPDBSelector_swigregister
13692 ChainPDBSelector_swigregister(ChainPDBSelector)
13694 class WaterPDBSelector(NonAlternativePDBSelector):
13695 """Proxy of C++ IMP::atom::WaterPDBSelector class"""
13696 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13698 def __init__(self, *args):
13700 __init__(IMP::atom::WaterPDBSelector self, std::string name) -> WaterPDBSelector
13701 __init__(IMP::atom::WaterPDBSelector self) -> WaterPDBSelector
13703 this = _IMP_atom.new_WaterPDBSelector(*args)
13705 self.this.append(this)
13710 """__str__(WaterPDBSelector self) -> std::string"""
13711 return _IMP_atom.WaterPDBSelector___str__(self)
13714 def __repr__(self):
13715 """__repr__(WaterPDBSelector self) -> std::string"""
13716 return _IMP_atom.WaterPDBSelector___repr__(self)
13721 return _object_cast_to_WaterPDBSelector(o)
13723 WaterPDBSelector_swigregister = _IMP_atom.WaterPDBSelector_swigregister
13724 WaterPDBSelector_swigregister(WaterPDBSelector)
13726 class HydrogenPDBSelector(NonAlternativePDBSelector):
13727 """Proxy of C++ IMP::atom::HydrogenPDBSelector class"""
13728 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13730 def __init__(self, *args):
13732 __init__(IMP::atom::HydrogenPDBSelector self, std::string name) -> HydrogenPDBSelector
13733 __init__(IMP::atom::HydrogenPDBSelector self) -> HydrogenPDBSelector
13735 this = _IMP_atom.new_HydrogenPDBSelector(*args)
13737 self.this.append(this)
13742 """__str__(HydrogenPDBSelector self) -> std::string"""
13743 return _IMP_atom.HydrogenPDBSelector___str__(self)
13746 def __repr__(self):
13747 """__repr__(HydrogenPDBSelector self) -> std::string"""
13748 return _IMP_atom.HydrogenPDBSelector___repr__(self)
13753 return _object_cast_to_HydrogenPDBSelector(o)
13755 HydrogenPDBSelector_swigregister = _IMP_atom.HydrogenPDBSelector_swigregister
13756 HydrogenPDBSelector_swigregister(HydrogenPDBSelector)
13758 class NonWaterNonHydrogenPDBSelector(NonAlternativePDBSelector):
13759 """Proxy of C++ IMP::atom::NonWaterNonHydrogenPDBSelector class"""
13760 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13762 def __init__(self, *args):
13764 __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self, std::string name) -> NonWaterNonHydrogenPDBSelector
13765 __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self) -> NonWaterNonHydrogenPDBSelector
13767 this = _IMP_atom.new_NonWaterNonHydrogenPDBSelector(*args)
13769 self.this.append(this)
13774 """__str__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
13775 return _IMP_atom.NonWaterNonHydrogenPDBSelector___str__(self)
13778 def __repr__(self):
13779 """__repr__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
13780 return _IMP_atom.NonWaterNonHydrogenPDBSelector___repr__(self)
13785 return _object_cast_to_NonWaterNonHydrogenPDBSelector(o)
13787 NonWaterNonHydrogenPDBSelector_swigregister = _IMP_atom.NonWaterNonHydrogenPDBSelector_swigregister
13788 NonWaterNonHydrogenPDBSelector_swigregister(NonWaterNonHydrogenPDBSelector)
13790 class NonHydrogenPDBSelector(NonAlternativePDBSelector):
13791 """Proxy of C++ IMP::atom::NonHydrogenPDBSelector class"""
13792 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13794 def __init__(self, *args):
13796 __init__(IMP::atom::NonHydrogenPDBSelector self, std::string name) -> NonHydrogenPDBSelector
13797 __init__(IMP::atom::NonHydrogenPDBSelector self) -> NonHydrogenPDBSelector
13799 this = _IMP_atom.new_NonHydrogenPDBSelector(*args)
13801 self.this.append(this)
13806 """__str__(NonHydrogenPDBSelector self) -> std::string"""
13807 return _IMP_atom.NonHydrogenPDBSelector___str__(self)
13810 def __repr__(self):
13811 """__repr__(NonHydrogenPDBSelector self) -> std::string"""
13812 return _IMP_atom.NonHydrogenPDBSelector___repr__(self)
13817 return _object_cast_to_NonHydrogenPDBSelector(o)
13819 NonHydrogenPDBSelector_swigregister = _IMP_atom.NonHydrogenPDBSelector_swigregister
13820 NonHydrogenPDBSelector_swigregister(NonHydrogenPDBSelector)
13822 class NonWaterPDBSelector(NonAlternativePDBSelector):
13823 """Proxy of C++ IMP::atom::NonWaterPDBSelector class"""
13824 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13826 def __init__(self, *args):
13828 __init__(IMP::atom::NonWaterPDBSelector self, std::string name) -> NonWaterPDBSelector
13829 __init__(IMP::atom::NonWaterPDBSelector self) -> NonWaterPDBSelector
13831 this = _IMP_atom.new_NonWaterPDBSelector(*args)
13833 self.this.append(this)
13838 """__str__(NonWaterPDBSelector self) -> std::string"""
13839 return _IMP_atom.NonWaterPDBSelector___str__(self)
13842 def __repr__(self):
13843 """__repr__(NonWaterPDBSelector self) -> std::string"""
13844 return _IMP_atom.NonWaterPDBSelector___repr__(self)
13849 return _object_cast_to_NonWaterPDBSelector(o)
13851 NonWaterPDBSelector_swigregister = _IMP_atom.NonWaterPDBSelector_swigregister
13852 NonWaterPDBSelector_swigregister(NonWaterPDBSelector)
13854 class BackbonePDBSelector(NonWaterNonHydrogenPDBSelector):
13855 """Proxy of C++ IMP::atom::BackbonePDBSelector class"""
13856 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13858 def __init__(self, *args):
13860 __init__(IMP::atom::BackbonePDBSelector self, std::string name) -> BackbonePDBSelector
13861 __init__(IMP::atom::BackbonePDBSelector self) -> BackbonePDBSelector
13863 this = _IMP_atom.new_BackbonePDBSelector(*args)
13865 self.this.append(this)
13870 """__str__(BackbonePDBSelector self) -> std::string"""
13871 return _IMP_atom.BackbonePDBSelector___str__(self)
13874 def __repr__(self):
13875 """__repr__(BackbonePDBSelector self) -> std::string"""
13876 return _IMP_atom.BackbonePDBSelector___repr__(self)
13881 return _object_cast_to_BackbonePDBSelector(o)
13883 BackbonePDBSelector_swigregister = _IMP_atom.BackbonePDBSelector_swigregister
13884 BackbonePDBSelector_swigregister(BackbonePDBSelector)
13886 class PPDBSelector(NonAlternativePDBSelector):
13887 """Proxy of C++ IMP::atom::PPDBSelector class"""
13888 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13890 def __init__(self, *args):
13892 __init__(IMP::atom::PPDBSelector self, std::string name) -> PPDBSelector
13893 __init__(IMP::atom::PPDBSelector self) -> PPDBSelector
13895 this = _IMP_atom.new_PPDBSelector(*args)
13897 self.this.append(this)
13902 """__str__(PPDBSelector self) -> std::string"""
13903 return _IMP_atom.PPDBSelector___str__(self)
13906 def __repr__(self):
13907 """__repr__(PPDBSelector self) -> std::string"""
13908 return _IMP_atom.PPDBSelector___repr__(self)
13913 return _object_cast_to_PPDBSelector(o)
13915 PPDBSelector_swigregister = _IMP_atom.PPDBSelector_swigregister
13916 PPDBSelector_swigregister(PPDBSelector)
13918 class AndPDBSelector(PDBSelector):
13919 """Proxy of C++ IMP::atom::AndPDBSelector class"""
13920 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13922 def get_version_info(self):
13923 """get_version_info(AndPDBSelector self) -> VersionInfo"""
13924 return _IMP_atom.AndPDBSelector_get_version_info(self)
13927 def __init__(self, a, b):
13928 """__init__(IMP::atom::AndPDBSelector self, PDBSelector a, PDBSelector b) -> AndPDBSelector"""
13929 this = _IMP_atom.new_AndPDBSelector(a, b)
13931 self.this.append(this)
13936 """__str__(AndPDBSelector self) -> std::string"""
13937 return _IMP_atom.AndPDBSelector___str__(self)
13940 def __repr__(self):
13941 """__repr__(AndPDBSelector self) -> std::string"""
13942 return _IMP_atom.AndPDBSelector___repr__(self)
13947 return _object_cast_to_AndPDBSelector(o)
13949 AndPDBSelector_swigregister = _IMP_atom.AndPDBSelector_swigregister
13950 AndPDBSelector_swigregister(AndPDBSelector)
13952 class OrPDBSelector(PDBSelector):
13953 """Proxy of C++ IMP::atom::OrPDBSelector class"""
13954 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13956 def get_version_info(self):
13957 """get_version_info(OrPDBSelector self) -> VersionInfo"""
13958 return _IMP_atom.OrPDBSelector_get_version_info(self)
13961 def __init__(self, a, b):
13962 """__init__(IMP::atom::OrPDBSelector self, PDBSelector a, PDBSelector b) -> OrPDBSelector"""
13963 this = _IMP_atom.new_OrPDBSelector(a, b)
13965 self.this.append(this)
13970 """__str__(OrPDBSelector self) -> std::string"""
13971 return _IMP_atom.OrPDBSelector___str__(self)
13974 def __repr__(self):
13975 """__repr__(OrPDBSelector self) -> std::string"""
13976 return _IMP_atom.OrPDBSelector___repr__(self)
13981 return _object_cast_to_OrPDBSelector(o)
13983 OrPDBSelector_swigregister = _IMP_atom.OrPDBSelector_swigregister
13984 OrPDBSelector_swigregister(OrPDBSelector)
13986 class XorPDBSelector(PDBSelector):
13987 """Proxy of C++ IMP::atom::XorPDBSelector class"""
13988 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13990 def get_version_info(self):
13991 """get_version_info(XorPDBSelector self) -> VersionInfo"""
13992 return _IMP_atom.XorPDBSelector_get_version_info(self)
13995 def __init__(self, a, b):
13996 """__init__(IMP::atom::XorPDBSelector self, PDBSelector a, PDBSelector b) -> XorPDBSelector"""
13997 this = _IMP_atom.new_XorPDBSelector(a, b)
13999 self.this.append(this)
14004 """__str__(XorPDBSelector self) -> std::string"""
14005 return _IMP_atom.XorPDBSelector___str__(self)
14008 def __repr__(self):
14009 """__repr__(XorPDBSelector self) -> std::string"""
14010 return _IMP_atom.XorPDBSelector___repr__(self)
14015 return _object_cast_to_XorPDBSelector(o)
14017 XorPDBSelector_swigregister = _IMP_atom.XorPDBSelector_swigregister
14018 XorPDBSelector_swigregister(XorPDBSelector)
14020 class NotPDBSelector(PDBSelector):
14021 """Proxy of C++ IMP::atom::NotPDBSelector class"""
14022 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14024 def get_version_info(self):
14025 """get_version_info(NotPDBSelector self) -> VersionInfo"""
14026 return _IMP_atom.NotPDBSelector_get_version_info(self)
14029 def __init__(self, a):
14030 """__init__(IMP::atom::NotPDBSelector self, PDBSelector a) -> NotPDBSelector"""
14031 this = _IMP_atom.new_NotPDBSelector(a)
14033 self.this.append(this)
14038 """__str__(NotPDBSelector self) -> std::string"""
14039 return _IMP_atom.NotPDBSelector___str__(self)
14042 def __repr__(self):
14043 """__repr__(NotPDBSelector self) -> std::string"""
14044 return _IMP_atom.NotPDBSelector___repr__(self)
14049 return _object_cast_to_NotPDBSelector(o)
14051 NotPDBSelector_swigregister = _IMP_atom.NotPDBSelector_swigregister
14052 NotPDBSelector_swigregister(NotPDBSelector)
14055 def get_default_pdb_selector():
14056 """get_default_pdb_selector() -> PDBSelector"""
14057 return _IMP_atom.get_default_pdb_selector()
14061 read_pdb(TextInput input, Model model, PDBSelector selector, bool select_first_model=True, bool no_radii=False) -> Hierarchy
14062 read_pdb(TextInput input, Model model, PDBSelector selector, bool select_first_model=True) -> Hierarchy
14063 read_pdb(TextInput input, Model model, PDBSelector selector) -> Hierarchy
14064 read_pdb(TextInput input, Model model) -> Hierarchy
14065 read_pdb(TextInput input, int model, Hierarchy h)
14067 return _IMP_atom.read_pdb(*args)
14071 read_multimodel_pdb(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> IMP::atom::Hierarchies
14072 read_multimodel_pdb(TextInput input, Model model, PDBSelector selector) -> IMP::atom::Hierarchies
14073 read_multimodel_pdb(TextInput input, Model model) -> IMP::atom::Hierarchies
14075 return _IMP_atom.read_multimodel_pdb(*args)
14079 write_pdb(Selection mhd, TextOutput out, unsigned int model=1)
14080 write_pdb(Selection mhd, TextOutput out)
14082 return _IMP_atom.write_pdb(mhd, out, model)
14086 write_pdb_of_c_alphas(Selection mhd, TextOutput out, unsigned int model=1)
14087 write_pdb_of_c_alphas(Selection mhd, TextOutput out)
14089 return _IMP_atom.write_pdb_of_c_alphas(mhd, out, model)
14092 """write_multimodel_pdb(IMP::atom::Hierarchies const & mhd, TextOutput out)"""
14093 return _IMP_atom.write_multimodel_pdb(mhd, out)
14095 def get_pdb_string(*args):
14097 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
14098 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
14099 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
14100 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1, char res_icode) -> std::string
14101 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1) -> std::string
14102 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain) -> std::string
14103 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt) -> std::string
14104 get_pdb_string(Vector3D v, int index=-1, AtomType at) -> std::string
14105 get_pdb_string(Vector3D v, int index=-1) -> std::string
14106 get_pdb_string(Vector3D v) -> std::string
14108 return _IMP_atom.get_pdb_string(*args)
14110 def get_pdb_conect_record_string(arg1, arg2):
14111 """get_pdb_conect_record_string(int arg1, int arg2) -> std::string"""
14112 return _IMP_atom.get_pdb_conect_record_string(arg1, arg2)
14114 """Proxy of C++ IMP::atom::WritePDBOptimizerState class"""
14115 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14117 def __init__(self, *args):
14119 __init__(IMP::atom::WritePDBOptimizerState self, Model m, _ParticleIndexesAdaptor pis, std::string filename) -> WritePDBOptimizerState
14120 __init__(IMP::atom::WritePDBOptimizerState self, IMP::atom::Hierarchies const mh, std::string filename) -> WritePDBOptimizerState
14122 this = _IMP_atom.new_WritePDBOptimizerState(*args)
14124 self.this.append(this)
14128 def get_version_info(self):
14129 """get_version_info(WritePDBOptimizerState self) -> VersionInfo"""
14130 return _IMP_atom.WritePDBOptimizerState_get_version_info(self)
14134 """__str__(WritePDBOptimizerState self) -> std::string"""
14135 return _IMP_atom.WritePDBOptimizerState___str__(self)
14138 def __repr__(self):
14139 """__repr__(WritePDBOptimizerState self) -> std::string"""
14140 return _IMP_atom.WritePDBOptimizerState___repr__(self)
14145 return _object_cast_to_WritePDBOptimizerState(o)
14147 WritePDBOptimizerState_swigregister = _IMP_atom.WritePDBOptimizerState_swigregister
14148 WritePDBOptimizerState_swigregister(WritePDBOptimizerState)
14153 read_multimodel_mmcif(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> IMP::atom::Hierarchies
14154 read_multimodel_mmcif(TextInput input, Model model, PDBSelector selector) -> IMP::atom::Hierarchies
14155 read_multimodel_mmcif(TextInput input, Model model) -> IMP::atom::Hierarchies
14157 return _IMP_atom.read_multimodel_mmcif(*args)
14161 read_mmcif(TextInput input, Model model, PDBSelector selector, bool select_first_model=True, bool noradii=False) -> Hierarchy
14162 read_mmcif(TextInput input, Model model, PDBSelector selector, bool select_first_model=True) -> Hierarchy
14163 read_mmcif(TextInput input, Model model, PDBSelector selector) -> Hierarchy
14164 read_mmcif(TextInput input, Model model) -> Hierarchy
14166 return _IMP_atom.read_mmcif(*args)
14170 read_pdb_or_mmcif(TextInput input, Model model, PDBSelector selector, bool select_first_model=True, bool noradii=False) -> Hierarchy
14171 read_pdb_or_mmcif(TextInput input, Model model, PDBSelector selector, bool select_first_model=True) -> Hierarchy
14172 read_pdb_or_mmcif(TextInput input, Model model, PDBSelector selector) -> Hierarchy
14173 read_pdb_or_mmcif(TextInput input, Model model) -> Hierarchy
14175 return _IMP_atom.read_pdb_or_mmcif(*args)
14179 read_multimodel_pdb_or_mmcif(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> IMP::atom::Hierarchies
14180 read_multimodel_pdb_or_mmcif(TextInput input, Model model, PDBSelector selector) -> IMP::atom::Hierarchies
14181 read_multimodel_pdb_or_mmcif(TextInput input, Model model) -> IMP::atom::Hierarchies
14183 return _IMP_atom.read_multimodel_pdb_or_mmcif(*args)
14186 """get_kt(double T) -> double"""
14187 return _IMP_atom.get_kt(T)
14189 """Proxy of C++ IMP::atom::CAAngleRestraint class"""
14190 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14192 def __init__(self, m, p1, p2, p3, phi0, score):
14193 """__init__(IMP::atom::CAAngleRestraint self, Model m, _ParticleIndexAdaptor p1, _ParticleIndexAdaptor p2, _ParticleIndexAdaptor p3, IMP::Floats phi0, IMP::Floats score) -> CAAngleRestraint"""
14194 this = _IMP_atom.new_CAAngleRestraint(m, p1, p2, p3, phi0, score)
14196 self.this.append(this)
14200 def do_get_inputs(self):
14201 """do_get_inputs(CAAngleRestraint self) -> IMP::ModelObjectsTemp"""
14202 return _IMP_atom.CAAngleRestraint_do_get_inputs(self)
14205 def get_version_info(self):
14206 """get_version_info(CAAngleRestraint self) -> VersionInfo"""
14207 return _IMP_atom.CAAngleRestraint_get_version_info(self)
14211 """__str__(CAAngleRestraint self) -> std::string"""
14212 return _IMP_atom.CAAngleRestraint___str__(self)
14215 def __repr__(self):
14216 """__repr__(CAAngleRestraint self) -> std::string"""
14217 return _IMP_atom.CAAngleRestraint___repr__(self)
14222 return _object_cast_to_CAAngleRestraint(o)
14224 CAAngleRestraint_swigregister = _IMP_atom.CAAngleRestraint_swigregister
14225 CAAngleRestraint_swigregister(CAAngleRestraint)
14228 """Proxy of C++ IMP::atom::CADihedralRestraint class"""
14229 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14231 def __init__(self, m, p1, p2, p3, p4, p5, phi0, phi1, score):
14232 """__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"""
14233 this = _IMP_atom.new_CADihedralRestraint(m, p1, p2, p3, p4, p5, phi0, phi1, score)
14235 self.this.append(this)
14239 def do_get_inputs(self):
14240 """do_get_inputs(CADihedralRestraint self) -> IMP::ModelObjectsTemp"""
14241 return _IMP_atom.CADihedralRestraint_do_get_inputs(self)
14244 def get_version_info(self):
14245 """get_version_info(CADihedralRestraint self) -> VersionInfo"""
14246 return _IMP_atom.CADihedralRestraint_get_version_info(self)
14250 """__str__(CADihedralRestraint self) -> std::string"""
14251 return _IMP_atom.CADihedralRestraint___str__(self)
14254 def __repr__(self):
14255 """__repr__(CADihedralRestraint self) -> std::string"""
14256 return _IMP_atom.CADihedralRestraint___repr__(self)
14261 return _object_cast_to_CADihedralRestraint(o)
14263 CADihedralRestraint_swigregister = _IMP_atom.CADihedralRestraint_swigregister
14264 CADihedralRestraint_swigregister(CADihedralRestraint)
14267 """Proxy of C++ IMP::atom::StructureSource class"""
14268 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14270 def get_source_id(self):
14271 """get_source_id(StructureSource self) -> std::string"""
14272 return _IMP_atom.StructureSource_get_source_id(self)
14275 def get_source_chain_id(self):
14276 """get_source_chain_id(StructureSource self) -> std::string"""
14277 return _IMP_atom.StructureSource_get_source_chain_id(self)
14280 def set_source_id(self, source_id):
14281 """set_source_id(StructureSource self, std::string source_id)"""
14282 return _IMP_atom.StructureSource_set_source_id(self, source_id)
14285 def set_source_chain_id(self, source_chain_id):
14286 """set_source_chain_id(StructureSource self, std::string source_chain_id)"""
14287 return _IMP_atom.StructureSource_set_source_chain_id(self, source_chain_id)
14290 def __init__(self, *args):
14292 __init__(IMP::atom::StructureSource self) -> StructureSource
14293 __init__(IMP::atom::StructureSource self, Model m, ParticleIndex id) -> StructureSource
14294 __init__(IMP::atom::StructureSource self, _ParticleAdaptor d) -> StructureSource
14296 this = _IMP_atom.new_StructureSource(*args)
14298 self.this.append(this)
14302 def get_is_setup(*args):
14304 get_is_setup(Model m, ParticleIndex pi) -> bool
14305 get_is_setup(_ParticleAdaptor p) -> bool
14307 return _IMP_atom.StructureSource_get_is_setup(*args)
14309 get_is_setup = staticmethod(get_is_setup)
14311 def show(self, *args):
14313 show(StructureSource self, _ostream out)
14314 show(StructureSource self)
14316 return _IMP_atom.StructureSource_show(self, *args)
14319 def setup_particle(*args):
14321 setup_particle(Model m, ParticleIndex pi, std::string source_id, std::string source_chain_id) -> StructureSource
14322 setup_particle(_ParticleAdaptor decorator, std::string source_id, std::string source_chain_id) -> StructureSource
14324 return _IMP_atom.StructureSource_setup_particle(*args)
14326 setup_particle = staticmethod(setup_particle)
14328 def add_attribute(self, *args):
14330 add_attribute(StructureSource self, FloatKey k, IMP::Float v, bool opt)
14331 add_attribute(StructureSource self, FloatKey a0, IMP::Float a1)
14332 add_attribute(StructureSource self, IntKey a0, IMP::Int a1)
14333 add_attribute(StructureSource self, FloatsKey a0, IMP::Floats a1)
14334 add_attribute(StructureSource self, IntsKey a0, IMP::Ints a1)
14335 add_attribute(StructureSource self, StringKey a0, IMP::String a1)
14336 add_attribute(StructureSource self, ParticleIndexKey a0, Particle a1)
14337 add_attribute(StructureSource self, ObjectKey a0, Object a1)
14339 return _IMP_atom.StructureSource_add_attribute(self, *args)
14342 def get_value(self, *args):
14344 get_value(StructureSource self, FloatKey a0) -> IMP::Float
14345 get_value(StructureSource self, IntKey a0) -> IMP::Int
14346 get_value(StructureSource self, FloatsKey a0) -> IMP::Floats
14347 get_value(StructureSource self, IntsKey a0) -> IMP::Ints
14348 get_value(StructureSource self, StringKey a0) -> IMP::String
14349 get_value(StructureSource self, ParticleIndexKey a0) -> Particle
14350 get_value(StructureSource self, ObjectKey a0) -> Object
14352 return _IMP_atom.StructureSource_get_value(self, *args)
14355 def set_value(self, *args):
14357 set_value(StructureSource self, FloatKey a0, IMP::Float a1)
14358 set_value(StructureSource self, IntKey a0, IMP::Int a1)
14359 set_value(StructureSource self, FloatsKey a0, IMP::Floats a1)
14360 set_value(StructureSource self, IntsKey a0, IMP::Ints a1)
14361 set_value(StructureSource self, StringKey a0, IMP::String a1)
14362 set_value(StructureSource self, ParticleIndexKey a0, Particle a1)
14363 set_value(StructureSource self, ObjectKey a0, Object a1)
14365 return _IMP_atom.StructureSource_set_value(self, *args)
14368 def remove_attribute(self, *args):
14370 remove_attribute(StructureSource self, FloatKey a0)
14371 remove_attribute(StructureSource self, IntKey a0)
14372 remove_attribute(StructureSource self, FloatsKey a0)
14373 remove_attribute(StructureSource self, IntsKey a0)
14374 remove_attribute(StructureSource self, StringKey a0)
14375 remove_attribute(StructureSource self, ParticleIndexKey a0)
14376 remove_attribute(StructureSource self, ObjectKey a0)
14378 return _IMP_atom.StructureSource_remove_attribute(self, *args)
14381 def has_attribute(self, *args):
14383 has_attribute(StructureSource self, FloatKey a0) -> bool
14384 has_attribute(StructureSource self, IntKey a0) -> bool
14385 has_attribute(StructureSource self, FloatsKey a0) -> bool
14386 has_attribute(StructureSource self, IntsKey a0) -> bool
14387 has_attribute(StructureSource self, StringKey a0) -> bool
14388 has_attribute(StructureSource self, ParticleIndexKey a0) -> bool
14389 has_attribute(StructureSource self, ObjectKey a0) -> bool
14391 return _IMP_atom.StructureSource_has_attribute(self, *args)
14394 def get_derivative(self, a0):
14395 """get_derivative(StructureSource self, FloatKey a0) -> double"""
14396 return _IMP_atom.StructureSource_get_derivative(self, a0)
14399 def get_name(self):
14400 """get_name(StructureSource self) -> std::string"""
14401 return _IMP_atom.StructureSource_get_name(self)
14404 def clear_caches(self):
14405 """clear_caches(StructureSource self)"""
14406 return _IMP_atom.StructureSource_clear_caches(self)
14409 def set_name(self, a0):
14410 """set_name(StructureSource self, std::string a0)"""
14411 return _IMP_atom.StructureSource_set_name(self, a0)
14415 """set_check_level(StructureSource self, IMP::CheckLevel a0)"""
14416 return _IMP_atom.StructureSource_set_check_level(self, a0)
14419 def add_to_derivative(self, a0, a1, a2):
14420 """add_to_derivative(StructureSource self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
14421 return _IMP_atom.StructureSource_add_to_derivative(self, a0, a1, a2)
14424 def set_is_optimized(self, a0, a1):
14425 """set_is_optimized(StructureSource self, FloatKey a0, bool a1)"""
14426 return _IMP_atom.StructureSource_set_is_optimized(self, a0, a1)
14429 def get_is_optimized(self, a0):
14430 """get_is_optimized(StructureSource self, FloatKey a0) -> bool"""
14431 return _IMP_atom.StructureSource_get_is_optimized(self, a0)
14435 """get_check_level(StructureSource self) -> IMP::CheckLevel"""
14436 return _IMP_atom.StructureSource_get_check_level(self)
14439 def __eq__(self, *args):
14441 __eq__(StructureSource self, StructureSource o) -> bool
14442 __eq__(StructureSource self, Particle d) -> bool
14444 return _IMP_atom.StructureSource___eq__(self, *args)
14447 def __ne__(self, *args):
14449 __ne__(StructureSource self, StructureSource o) -> bool
14450 __ne__(StructureSource self, Particle d) -> bool
14452 return _IMP_atom.StructureSource___ne__(self, *args)
14455 def __le__(self, *args):
14457 __le__(StructureSource self, StructureSource o) -> bool
14458 __le__(StructureSource self, Particle d) -> bool
14460 return _IMP_atom.StructureSource___le__(self, *args)
14463 def __lt__(self, *args):
14465 __lt__(StructureSource self, StructureSource o) -> bool
14466 __lt__(StructureSource self, Particle d) -> bool
14468 return _IMP_atom.StructureSource___lt__(self, *args)
14471 def __ge__(self, *args):
14473 __ge__(StructureSource self, StructureSource o) -> bool
14474 __ge__(StructureSource self, Particle d) -> bool
14476 return _IMP_atom.StructureSource___ge__(self, *args)
14479 def __gt__(self, *args):
14481 __gt__(StructureSource self, StructureSource o) -> bool
14482 __gt__(StructureSource self, Particle d) -> bool
14484 return _IMP_atom.StructureSource___gt__(self, *args)
14487 def __hash__(self):
14488 """__hash__(StructureSource self) -> std::size_t"""
14489 return _IMP_atom.StructureSource___hash__(self)
14493 """__str__(StructureSource self) -> std::string"""
14494 return _IMP_atom.StructureSource___str__(self)
14497 def __repr__(self):
14498 """__repr__(StructureSource self) -> std::string"""
14499 return _IMP_atom.StructureSource___repr__(self)
14501 __swig_destroy__ = _IMP_atom.delete_StructureSource
14502 __del__ =
lambda self:
None
14503 StructureSource_swigregister = _IMP_atom.StructureSource_swigregister
14504 StructureSource_swigregister(StructureSource)
14506 def StructureSource_get_is_setup(*args):
14508 get_is_setup(Model m, ParticleIndex pi) -> bool
14509 StructureSource_get_is_setup(_ParticleAdaptor p) -> bool
14511 return _IMP_atom.StructureSource_get_is_setup(*args)
14513 def StructureSource_setup_particle(*args):
14515 setup_particle(Model m, ParticleIndex pi, std::string source_id, std::string source_chain_id) -> StructureSource
14516 StructureSource_setup_particle(_ParticleAdaptor decorator, std::string source_id, std::string source_chain_id) -> StructureSource
14518 return _IMP_atom.StructureSource_setup_particle(*args)
14521 def __lshift__(*args):
14523 __lshift__(_ostream out, Bonded n) -> _ostream
14524 __lshift__(_ostream out, Bond n) -> _ostream
14525 __lshift__(_ostream out, Hierarchy n) -> _ostream
14526 __lshift__(_ostream out, Angle n) -> _ostream
14527 __lshift__(_ostream out, Dihedral n) -> _ostream
14528 __lshift__(_ostream out, CenterOfMass n) -> _ostream
14529 __lshift__(_ostream out, Diffusion n) -> _ostream
14530 __lshift__(_ostream out, RigidBodyDiffusion n) -> _ostream
14531 __lshift__(_ostream out, TAMDParticle n) -> _ostream
14532 __lshift__(_ostream out, Chain n) -> _ostream
14533 __lshift__(_ostream out, Charged n) -> _ostream
14534 __lshift__(_ostream out, Domain n) -> _ostream
14535 __lshift__(_ostream out, LennardJones n) -> _ostream
14536 __lshift__(_ostream out, Fragment n) -> _ostream
14537 __lshift__(_ostream out, SecondaryStructureResidue n) -> _ostream
14538 __lshift__(_ostream out, Atom n) -> _ostream
14539 __lshift__(_ostream out, Residue n) -> _ostream
14540 __lshift__(_ostream out, Representation n) -> _ostream
14541 __lshift__(_ostream out, State n) -> _ostream
14542 __lshift__(_ostream out, Molecule n) -> _ostream
14543 __lshift__(_ostream out, Copy n) -> _ostream
14544 __lshift__(_ostream out, StructureSource n) -> _ostream
14546 return _IMP_atom.__lshift__(*args)
14548 """Proxy of C++ IMP::atom::HelixRestraint class"""
14549 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14551 def __init__(self, rs, ideal=True):
14553 __init__(IMP::atom::HelixRestraint self, IMP::atom::Residues rs, bool ideal=True) -> HelixRestraint
14554 __init__(IMP::atom::HelixRestraint self, IMP::atom::Residues rs) -> HelixRestraint
14556 this = _IMP_atom.new_HelixRestraint(rs, ideal)
14558 self.this.append(this)
14562 def get_number_of_bonds(self):
14563 """get_number_of_bonds(HelixRestraint self) -> int"""
14564 return _IMP_atom.HelixRestraint_get_number_of_bonds(self)
14567 def get_number_of_dihedrals(self):
14568 """get_number_of_dihedrals(HelixRestraint self) -> int"""
14569 return _IMP_atom.HelixRestraint_get_number_of_dihedrals(self)
14572 def do_get_inputs(self):
14573 """do_get_inputs(HelixRestraint self) -> IMP::ModelObjectsTemp"""
14574 return _IMP_atom.HelixRestraint_do_get_inputs(self)
14577 def get_version_info(self):
14578 """get_version_info(HelixRestraint self) -> VersionInfo"""
14579 return _IMP_atom.HelixRestraint_get_version_info(self)
14583 """__str__(HelixRestraint self) -> std::string"""
14584 return _IMP_atom.HelixRestraint___str__(self)
14587 def __repr__(self):
14588 """__repr__(HelixRestraint self) -> std::string"""
14589 return _IMP_atom.HelixRestraint___repr__(self)
14594 return _object_cast_to_HelixRestraint(o)
14596 HelixRestraint_swigregister = _IMP_atom.HelixRestraint_swigregister
14597 HelixRestraint_swigregister(HelixRestraint)
14601 """get_transformation_aligning_first_to_second(Selection s1, Selection s2) -> Transformation3D"""
14602 return _IMP_atom.get_transformation_aligning_first_to_second(s1, s2)
14606 show_molecular_hierarchy(Hierarchy h, _ostream out) -> _ostream
14607 show_molecular_hierarchy(Hierarchy h) -> _ostream
14609 return _IMP_atom.show_molecular_hierarchy(*args)
14610 class CHARMMBond(object):
14611 """Proxy of C++ IMP::atom::CHARMMConnection<(2)> class"""
14612 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14613 __repr__ = _swig_repr
14615 def __init__(self, atoms):
14616 """__init__(IMP::atom::CHARMMConnection<(2)> self, IMP::Strings const & atoms) -> CHARMMBond"""
14617 this = _IMP_atom.new_CHARMMBond(atoms)
14619 self.this.append(this)
14623 def get_endpoint(self, i):
14624 """get_endpoint(CHARMMBond self, unsigned int i) -> CHARMMBondEndpoint"""
14625 return _IMP_atom.CHARMMBond_get_endpoint(self, i)
14628 def get_contains_atom(self, name):
14629 """get_contains_atom(CHARMMBond self, std::string name) -> bool"""
14630 return _IMP_atom.CHARMMBond_get_contains_atom(self, name)
14633 def show(self, *args):
14635 show(CHARMMBond self, _ostream out)
14636 show(CHARMMBond self)
14638 return _IMP_atom.CHARMMBond_show(self, *args)
14640 __swig_destroy__ = _IMP_atom.delete_CHARMMBond
14641 __del__ =
lambda self:
None
14642 CHARMMBond_swigregister = _IMP_atom.CHARMMBond_swigregister
14643 CHARMMBond_swigregister(CHARMMBond)
14645 class CHARMMAngle(object):
14646 """Proxy of C++ IMP::atom::CHARMMConnection<(3)> class"""
14647 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14648 __repr__ = _swig_repr
14650 def __init__(self, atoms):
14651 """__init__(IMP::atom::CHARMMConnection<(3)> self, IMP::Strings const & atoms) -> CHARMMAngle"""
14652 this = _IMP_atom.new_CHARMMAngle(atoms)
14654 self.this.append(this)
14658 def get_endpoint(self, i):
14659 """get_endpoint(CHARMMAngle self, unsigned int i) -> CHARMMBondEndpoint"""
14660 return _IMP_atom.CHARMMAngle_get_endpoint(self, i)
14663 def get_contains_atom(self, name):
14664 """get_contains_atom(CHARMMAngle self, std::string name) -> bool"""
14665 return _IMP_atom.CHARMMAngle_get_contains_atom(self, name)
14668 def show(self, *args):
14670 show(CHARMMAngle self, _ostream out)
14671 show(CHARMMAngle self)
14673 return _IMP_atom.CHARMMAngle_show(self, *args)
14675 __swig_destroy__ = _IMP_atom.delete_CHARMMAngle
14676 __del__ =
lambda self:
None
14677 CHARMMAngle_swigregister = _IMP_atom.CHARMMAngle_swigregister
14678 CHARMMAngle_swigregister(CHARMMAngle)
14681 def _get_native_overlap_cpp(m1, m2, threshold):
14682 """_get_native_overlap_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m2, double threshold) -> double"""
14683 return _IMP_atom._get_native_overlap_cpp(m1, m2, threshold)
14685 def _get_drmsd_cpp(m0, m1):
14686 """_get_drmsd_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m0, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1) -> double"""
14687 return _IMP_atom._get_drmsd_cpp(m0, m1)
14689 def _get_drmsd_Q_cpp(m0, m1, threshold):
14690 """_get_drmsd_Q_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m0, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, double threshold) -> double"""
14691 return _IMP_atom._get_drmsd_Q_cpp(m0, m1, threshold)
14693 def _get_drms_cpp(m1, m2):
14694 """_get_drms_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m2) -> double"""
14695 return _IMP_atom._get_drms_cpp(m1, m2)
14697 def _get_rigid_bodies_drms_cpp(m1, m2, ranges):
14698 """_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"""
14699 return _IMP_atom._get_rigid_bodies_drms_cpp(m1, m2, ranges)
14702 va= [IMP.algebra.get_vector(x)
for x
in a]
14703 vb= [IMP.algebra.get_vector(x)
for x
in b]
14704 return _get_native_overlap_cpp(va, vb, d)
14707 va= [IMP.algebra.get_vector(x)
for x
in a]
14708 vb= [IMP.algebra.get_vector(x)
for x
in b]
14709 return _get_drmsd_cpp(va, vb)
14712 va= [IMP.algebra.get_vector(x)
for x
in a]
14713 vb= [IMP.algebra.get_vector(x)
for x
in b]
14714 return _get_drms_cpp(va, vb)
14717 va= [IMP.algebra.get_vector(x)
for x
in a]
14718 vb= [IMP.algebra.get_vector(x)
for x
in b]
14719 return _get_drmsd_Q_cpp(va, vb, t)
14722 va= [IMP.algebra.get_vector(x)
for x
in a]
14723 vb= [IMP.algebra.get_vector(x)
for x
in b]
14725 return _get_rigid_bodies_drms_cpp(va, vb, ranges)
14730 """get_module_version() -> std::string const"""
14731 return _IMP_atom.get_module_version()
14734 """get_example_path(std::string fname) -> std::string"""
14735 return _IMP_atom.get_example_path(fname)
14738 """get_data_path(std::string fname) -> std::string"""
14739 return _IMP_atom.get_data_path(fname)
14741 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.
Hierarchy read_pdb_or_mmcif(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 or mmCIF file.
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)
Hierarchy read_mmcif(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 mmCIF file.
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)
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)
Hierarchies read_multimodel_pdb_or_mmcif(TextInput input, Model *model, PDBSelector *selector=get_default_pdb_selector())
Read all models from the PDB or mmCIF file.
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.