11 from __future__
import print_function, division, absolute_import
17 from sys
import version_info
18 if version_info >= (2, 6, 0):
19 def swig_import_helper():
20 from os.path
import dirname
24 fp, pathname, description = imp.find_module(
'_IMP_atom', [dirname(__file__)])
30 _mod = imp.load_module(
'_IMP_atom', fp, pathname, description)
34 _IMP_atom = swig_import_helper()
35 del swig_import_helper
40 _swig_property = property
45 def _swig_setattr_nondynamic(self, class_type, name, value, static=1):
46 if (name ==
"thisown"):
47 return self.this.own(value)
49 if type(value).__name__ ==
'SwigPyObject':
50 self.__dict__[name] = value
52 method = class_type.__swig_setmethods__.get(name,
None)
54 return method(self, value)
56 object.__setattr__(self, name, value)
58 raise AttributeError(
"You cannot add attributes to %s" % self)
61 def _swig_setattr(self, class_type, name, value):
62 return _swig_setattr_nondynamic(self, class_type, name, value, 0)
65 def _swig_getattr_nondynamic(self, class_type, name, static=1):
66 if (name ==
"thisown"):
67 return self.this.own()
68 method = class_type.__swig_getmethods__.get(name,
None)
72 return object.__getattr__(self, name)
74 raise AttributeError(name)
76 def _swig_getattr(self, class_type, name):
77 return _swig_getattr_nondynamic(self, class_type, name, 0)
82 strthis =
"proxy of " + self.this.__repr__()
85 return "<%s.%s; %s >" % (self.__class__.__module__, self.__class__.__name__, strthis,)
90 except AttributeError:
97 def _swig_setattr_nondynamic_method(set):
98 def set_attr(self, name, value):
99 if (name ==
"thisown"):
100 return self.this.own(value)
101 if hasattr(self, name)
or (name ==
"this"):
102 set(self, name, value)
104 raise AttributeError(
"You cannot add attributes to %s" % self)
110 weakref_proxy = weakref.proxy
112 weakref_proxy =
lambda x: x
115 class IMP_ATOM_SwigPyIterator(object):
116 """Proxy of C++ swig::IMP_ATOM_SwigPyIterator class"""
117 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
119 def __init__(self, *args, **kwargs):
120 raise AttributeError(
"No constructor defined - class is abstract")
121 __repr__ = _swig_repr
122 __swig_destroy__ = _IMP_atom.delete_IMP_ATOM_SwigPyIterator
123 __del__ =
lambda self:
None
126 """value(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
127 return _IMP_atom.IMP_ATOM_SwigPyIterator_value(self)
132 incr(IMP_ATOM_SwigPyIterator self, size_t n=1) -> IMP_ATOM_SwigPyIterator
133 incr(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator
135 return _IMP_atom.IMP_ATOM_SwigPyIterator_incr(self, n)
140 decr(IMP_ATOM_SwigPyIterator self, size_t n=1) -> IMP_ATOM_SwigPyIterator
141 decr(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator
143 return _IMP_atom.IMP_ATOM_SwigPyIterator_decr(self, n)
146 def distance(self, x):
147 """distance(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> ptrdiff_t"""
148 return _IMP_atom.IMP_ATOM_SwigPyIterator_distance(self, x)
152 """equal(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
153 return _IMP_atom.IMP_ATOM_SwigPyIterator_equal(self, x)
157 """copy(IMP_ATOM_SwigPyIterator self) -> IMP_ATOM_SwigPyIterator"""
158 return _IMP_atom.IMP_ATOM_SwigPyIterator_copy(self)
162 """next(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
163 return _IMP_atom.IMP_ATOM_SwigPyIterator_next(self)
167 """__next__(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
168 return _IMP_atom.IMP_ATOM_SwigPyIterator___next__(self)
172 """previous(IMP_ATOM_SwigPyIterator self) -> PyObject *"""
173 return _IMP_atom.IMP_ATOM_SwigPyIterator_previous(self)
176 def advance(self, n):
177 """advance(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
178 return _IMP_atom.IMP_ATOM_SwigPyIterator_advance(self, n)
182 """__eq__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
183 return _IMP_atom.IMP_ATOM_SwigPyIterator___eq__(self, x)
187 """__ne__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> bool"""
188 return _IMP_atom.IMP_ATOM_SwigPyIterator___ne__(self, x)
191 def __iadd__(self, n):
192 """__iadd__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
193 return _IMP_atom.IMP_ATOM_SwigPyIterator___iadd__(self, n)
196 def __isub__(self, n):
197 """__isub__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
198 return _IMP_atom.IMP_ATOM_SwigPyIterator___isub__(self, n)
201 def __add__(self, n):
202 """__add__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator"""
203 return _IMP_atom.IMP_ATOM_SwigPyIterator___add__(self, n)
206 def __sub__(self, *args):
208 __sub__(IMP_ATOM_SwigPyIterator self, ptrdiff_t n) -> IMP_ATOM_SwigPyIterator
209 __sub__(IMP_ATOM_SwigPyIterator self, IMP_ATOM_SwigPyIterator x) -> ptrdiff_t
211 return _IMP_atom.IMP_ATOM_SwigPyIterator___sub__(self, *args)
215 IMP_ATOM_SwigPyIterator_swigregister = _IMP_atom.IMP_ATOM_SwigPyIterator_swigregister
216 IMP_ATOM_SwigPyIterator_swigregister(IMP_ATOM_SwigPyIterator)
225 _IMP_atom.IMP_DEBUG_swigconstant(_IMP_atom)
226 IMP_DEBUG = _IMP_atom.IMP_DEBUG
228 _IMP_atom.IMP_RELEASE_swigconstant(_IMP_atom)
229 IMP_RELEASE = _IMP_atom.IMP_RELEASE
231 _IMP_atom.IMP_SILENT_swigconstant(_IMP_atom)
232 IMP_SILENT = _IMP_atom.IMP_SILENT
234 _IMP_atom.IMP_PROGRESS_swigconstant(_IMP_atom)
235 IMP_PROGRESS = _IMP_atom.IMP_PROGRESS
237 _IMP_atom.IMP_TERSE_swigconstant(_IMP_atom)
238 IMP_TERSE = _IMP_atom.IMP_TERSE
240 _IMP_atom.IMP_VERBOSE_swigconstant(_IMP_atom)
241 IMP_VERBOSE = _IMP_atom.IMP_VERBOSE
243 _IMP_atom.IMP_MEMORY_swigconstant(_IMP_atom)
244 IMP_MEMORY = _IMP_atom.IMP_MEMORY
246 _IMP_atom.IMP_NONE_swigconstant(_IMP_atom)
247 IMP_NONE = _IMP_atom.IMP_NONE
249 _IMP_atom.IMP_USAGE_swigconstant(_IMP_atom)
250 IMP_USAGE = _IMP_atom.IMP_USAGE
252 _IMP_atom.IMP_INTERNAL_swigconstant(_IMP_atom)
253 IMP_INTERNAL = _IMP_atom.IMP_INTERNAL
255 _IMP_atom.IMP_KERNEL_HAS_LOG4CXX_swigconstant(_IMP_atom)
256 IMP_KERNEL_HAS_LOG4CXX = _IMP_atom.IMP_KERNEL_HAS_LOG4CXX
258 _IMP_atom.IMP_COMPILER_HAS_DEBUG_VECTOR_swigconstant(_IMP_atom)
259 IMP_COMPILER_HAS_DEBUG_VECTOR = _IMP_atom.IMP_COMPILER_HAS_DEBUG_VECTOR
261 _IMP_atom.IMP_COMPILER_HAS_RANDOM_SHUFFLE_swigconstant(_IMP_atom)
262 IMP_COMPILER_HAS_RANDOM_SHUFFLE = _IMP_atom.IMP_COMPILER_HAS_RANDOM_SHUFFLE
264 _IMP_atom.IMP_COMPILER_HAS_THREE_WAY_swigconstant(_IMP_atom)
265 IMP_COMPILER_HAS_THREE_WAY = _IMP_atom.IMP_COMPILER_HAS_THREE_WAY
267 _IMP_atom.IMP_KERNEL_HAS_BOOST_RANDOM_swigconstant(_IMP_atom)
268 IMP_KERNEL_HAS_BOOST_RANDOM = _IMP_atom.IMP_KERNEL_HAS_BOOST_RANDOM
270 _IMP_atom.IMP_KERNEL_HAS_NUMPY_swigconstant(_IMP_atom)
271 IMP_KERNEL_HAS_NUMPY = _IMP_atom.IMP_KERNEL_HAS_NUMPY
273 _IMP_atom.IMP_KERNEL_HAS_GPERFTOOLS_swigconstant(_IMP_atom)
274 IMP_KERNEL_HAS_GPERFTOOLS = _IMP_atom.IMP_KERNEL_HAS_GPERFTOOLS
276 _IMP_atom.IMP_KERNEL_HAS_TCMALLOC_HEAPCHECKER_swigconstant(_IMP_atom)
277 IMP_KERNEL_HAS_TCMALLOC_HEAPCHECKER = _IMP_atom.IMP_KERNEL_HAS_TCMALLOC_HEAPCHECKER
279 _IMP_atom.IMP_KERNEL_HAS_TCMALLOC_HEAPPROFILER_swigconstant(_IMP_atom)
280 IMP_KERNEL_HAS_TCMALLOC_HEAPPROFILER = _IMP_atom.IMP_KERNEL_HAS_TCMALLOC_HEAPPROFILER
282 _IMP_atom.IMPKERNEL_SHOW_WARNINGS_swigconstant(_IMP_atom)
283 IMPKERNEL_SHOW_WARNINGS = _IMP_atom.IMPKERNEL_SHOW_WARNINGS
286 class _DirectorObjects(object):
287 """@internal Simple class to keep references to director objects
288 to prevent premature deletion."""
291 def register(self, obj):
292 """Take a reference to a director object; will only work for
293 refcounted C++ classes"""
294 if hasattr(obj,
'get_ref_count'):
295 self._objects.append(obj)
297 """Only drop our reference and allow cleanup by Python if no other
298 Python references exist (we hold 3 references: one in self._objects,
299 one in x, and one in the argument list for getrefcount) *and* no
300 other C++ references exist (the Python object always holds one)"""
301 objs = [x
for x
in self._objects
if sys.getrefcount(x) > 3 \
302 or x.get_ref_count() > 1]
306 def get_object_count(self):
307 """Get number of director objects (useful for testing only)"""
308 return len(self._objects)
309 _director_objects = _DirectorObjects()
311 class _ostream(object):
312 """Proxy of C++ std::ostream class"""
313 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
315 def __init__(self, *args, **kwargs):
316 raise AttributeError(
"No constructor defined")
317 __repr__ = _swig_repr
319 def write(self, osa_buf):
320 """write(_ostream self, char const * osa_buf)"""
321 return _IMP_atom._ostream_write(self, osa_buf)
323 _ostream_swigregister = _IMP_atom._ostream_swigregister
324 _ostream_swigregister(_ostream)
327 _IMP_atom.IMP_HAS_NOEXCEPT_swigconstant(_IMP_atom)
328 IMP_HAS_NOEXCEPT = _IMP_atom.IMP_HAS_NOEXCEPT
330 _IMP_atom.IMP_C_OPEN_BINARY_swigconstant(_IMP_atom)
331 IMP_C_OPEN_BINARY = _IMP_atom.IMP_C_OPEN_BINARY
334 _IMP_atom.IMP_CGAL_HAS_BOOST_FILESYSTEM_swigconstant(_IMP_atom)
335 IMP_CGAL_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CGAL_HAS_BOOST_FILESYSTEM
337 _IMP_atom.IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS_swigconstant(_IMP_atom)
338 IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CGAL_HAS_BOOST_PROGRAMOPTIONS
340 _IMP_atom.IMP_CGAL_HAS_BOOST_RANDOM_swigconstant(_IMP_atom)
341 IMP_CGAL_HAS_BOOST_RANDOM = _IMP_atom.IMP_CGAL_HAS_BOOST_RANDOM
343 _IMP_atom.IMP_CGAL_HAS_BOOST_SERIALIZATION_swigconstant(_IMP_atom)
344 IMP_CGAL_HAS_BOOST_SERIALIZATION = _IMP_atom.IMP_CGAL_HAS_BOOST_SERIALIZATION
346 _IMP_atom.IMP_CGAL_HAS_BOOST_SYSTEM_swigconstant(_IMP_atom)
347 IMP_CGAL_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CGAL_HAS_BOOST_SYSTEM
349 _IMP_atom.IMP_CGAL_HAS_NUMPY_swigconstant(_IMP_atom)
350 IMP_CGAL_HAS_NUMPY = _IMP_atom.IMP_CGAL_HAS_NUMPY
352 _IMP_atom.IMPCGAL_SHOW_WARNINGS_swigconstant(_IMP_atom)
353 IMPCGAL_SHOW_WARNINGS = _IMP_atom.IMPCGAL_SHOW_WARNINGS
356 _IMP_atom.IMP_ALGEBRA_HAS_IMP_CGAL_swigconstant(_IMP_atom)
357 IMP_ALGEBRA_HAS_IMP_CGAL = _IMP_atom.IMP_ALGEBRA_HAS_IMP_CGAL
359 _IMP_atom.IMP_ALGEBRA_HAS_BOOST_FILESYSTEM_swigconstant(_IMP_atom)
360 IMP_ALGEBRA_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_FILESYSTEM
362 _IMP_atom.IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS_swigconstant(_IMP_atom)
363 IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_PROGRAMOPTIONS
365 _IMP_atom.IMP_ALGEBRA_HAS_BOOST_RANDOM_swigconstant(_IMP_atom)
366 IMP_ALGEBRA_HAS_BOOST_RANDOM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_RANDOM
368 _IMP_atom.IMP_ALGEBRA_HAS_BOOST_SERIALIZATION_swigconstant(_IMP_atom)
369 IMP_ALGEBRA_HAS_BOOST_SERIALIZATION = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_SERIALIZATION
371 _IMP_atom.IMP_ALGEBRA_HAS_BOOST_SYSTEM_swigconstant(_IMP_atom)
372 IMP_ALGEBRA_HAS_BOOST_SYSTEM = _IMP_atom.IMP_ALGEBRA_HAS_BOOST_SYSTEM
374 _IMP_atom.IMP_ALGEBRA_HAS_CGAL_swigconstant(_IMP_atom)
375 IMP_ALGEBRA_HAS_CGAL = _IMP_atom.IMP_ALGEBRA_HAS_CGAL
377 _IMP_atom.IMP_ALGEBRA_HAS_NUMPY_swigconstant(_IMP_atom)
378 IMP_ALGEBRA_HAS_NUMPY = _IMP_atom.IMP_ALGEBRA_HAS_NUMPY
380 _IMP_atom.IMP_ALGEBRA_HAS_ANN_swigconstant(_IMP_atom)
381 IMP_ALGEBRA_HAS_ANN = _IMP_atom.IMP_ALGEBRA_HAS_ANN
383 _IMP_atom.IMPALGEBRA_SHOW_WARNINGS_swigconstant(_IMP_atom)
384 IMPALGEBRA_SHOW_WARNINGS = _IMP_atom.IMPALGEBRA_SHOW_WARNINGS
387 _IMP_atom.IMP_DISPLAY_HAS_IMP_CGAL_swigconstant(_IMP_atom)
388 IMP_DISPLAY_HAS_IMP_CGAL = _IMP_atom.IMP_DISPLAY_HAS_IMP_CGAL
390 _IMP_atom.IMP_DISPLAY_HAS_BOOST_FILESYSTEM_swigconstant(_IMP_atom)
391 IMP_DISPLAY_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_FILESYSTEM
393 _IMP_atom.IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS_swigconstant(_IMP_atom)
394 IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_DISPLAY_HAS_BOOST_PROGRAMOPTIONS
396 _IMP_atom.IMP_DISPLAY_HAS_BOOST_RANDOM_swigconstant(_IMP_atom)
397 IMP_DISPLAY_HAS_BOOST_RANDOM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_RANDOM
399 _IMP_atom.IMP_DISPLAY_HAS_BOOST_SERIALIZATION_swigconstant(_IMP_atom)
400 IMP_DISPLAY_HAS_BOOST_SERIALIZATION = _IMP_atom.IMP_DISPLAY_HAS_BOOST_SERIALIZATION
402 _IMP_atom.IMP_DISPLAY_HAS_BOOST_SYSTEM_swigconstant(_IMP_atom)
403 IMP_DISPLAY_HAS_BOOST_SYSTEM = _IMP_atom.IMP_DISPLAY_HAS_BOOST_SYSTEM
405 _IMP_atom.IMP_DISPLAY_HAS_CGAL_swigconstant(_IMP_atom)
406 IMP_DISPLAY_HAS_CGAL = _IMP_atom.IMP_DISPLAY_HAS_CGAL
408 _IMP_atom.IMP_DISPLAY_HAS_NUMPY_swigconstant(_IMP_atom)
409 IMP_DISPLAY_HAS_NUMPY = _IMP_atom.IMP_DISPLAY_HAS_NUMPY
411 _IMP_atom.IMPDISPLAY_SHOW_WARNINGS_swigconstant(_IMP_atom)
412 IMPDISPLAY_SHOW_WARNINGS = _IMP_atom.IMPDISPLAY_SHOW_WARNINGS
415 _IMP_atom.IMP_SCORE_FUNCTOR_HAS_IMP_CGAL_swigconstant(_IMP_atom)
416 IMP_SCORE_FUNCTOR_HAS_IMP_CGAL = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_IMP_CGAL
418 _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM_swigconstant(_IMP_atom)
419 IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_FILESYSTEM
421 _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS_swigconstant(_IMP_atom)
422 IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_PROGRAMOPTIONS
424 _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM_swigconstant(_IMP_atom)
425 IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_RANDOM
427 _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_SERIALIZATION_swigconstant(_IMP_atom)
428 IMP_SCORE_FUNCTOR_HAS_BOOST_SERIALIZATION = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_SERIALIZATION
430 _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM_swigconstant(_IMP_atom)
431 IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_BOOST_SYSTEM
433 _IMP_atom.IMP_SCORE_FUNCTOR_HAS_CGAL_swigconstant(_IMP_atom)
434 IMP_SCORE_FUNCTOR_HAS_CGAL = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_CGAL
436 _IMP_atom.IMP_SCORE_FUNCTOR_HAS_HDF5_swigconstant(_IMP_atom)
437 IMP_SCORE_FUNCTOR_HAS_HDF5 = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_HDF5
439 _IMP_atom.IMP_SCORE_FUNCTOR_HAS_NUMPY_swigconstant(_IMP_atom)
440 IMP_SCORE_FUNCTOR_HAS_NUMPY = _IMP_atom.IMP_SCORE_FUNCTOR_HAS_NUMPY
442 _IMP_atom.IMPSCOREFUNCTOR_SHOW_WARNINGS_swigconstant(_IMP_atom)
443 IMPSCOREFUNCTOR_SHOW_WARNINGS = _IMP_atom.IMPSCOREFUNCTOR_SHOW_WARNINGS
446 _IMP_atom.IMP_CORE_HAS_IMP_CGAL_swigconstant(_IMP_atom)
447 IMP_CORE_HAS_IMP_CGAL = _IMP_atom.IMP_CORE_HAS_IMP_CGAL
449 _IMP_atom.IMP_CORE_HAS_IMP_KERNEL_swigconstant(_IMP_atom)
450 IMP_CORE_HAS_IMP_KERNEL = _IMP_atom.IMP_CORE_HAS_IMP_KERNEL
452 _IMP_atom.IMP_CORE_HAS_BOOST_FILESYSTEM_swigconstant(_IMP_atom)
453 IMP_CORE_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CORE_HAS_BOOST_FILESYSTEM
455 _IMP_atom.IMP_CORE_HAS_BOOST_PROGRAMOPTIONS_swigconstant(_IMP_atom)
456 IMP_CORE_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CORE_HAS_BOOST_PROGRAMOPTIONS
458 _IMP_atom.IMP_CORE_HAS_BOOST_RANDOM_swigconstant(_IMP_atom)
459 IMP_CORE_HAS_BOOST_RANDOM = _IMP_atom.IMP_CORE_HAS_BOOST_RANDOM
461 _IMP_atom.IMP_CORE_HAS_BOOST_SERIALIZATION_swigconstant(_IMP_atom)
462 IMP_CORE_HAS_BOOST_SERIALIZATION = _IMP_atom.IMP_CORE_HAS_BOOST_SERIALIZATION
464 _IMP_atom.IMP_CORE_HAS_BOOST_SYSTEM_swigconstant(_IMP_atom)
465 IMP_CORE_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CORE_HAS_BOOST_SYSTEM
467 _IMP_atom.IMP_CORE_HAS_CGAL_swigconstant(_IMP_atom)
468 IMP_CORE_HAS_CGAL = _IMP_atom.IMP_CORE_HAS_CGAL
470 _IMP_atom.IMP_CORE_HAS_HDF5_swigconstant(_IMP_atom)
471 IMP_CORE_HAS_HDF5 = _IMP_atom.IMP_CORE_HAS_HDF5
473 _IMP_atom.IMP_CORE_HAS_NUMPY_swigconstant(_IMP_atom)
474 IMP_CORE_HAS_NUMPY = _IMP_atom.IMP_CORE_HAS_NUMPY
476 _IMP_atom.IMPCORE_SHOW_WARNINGS_swigconstant(_IMP_atom)
477 IMPCORE_SHOW_WARNINGS = _IMP_atom.IMPCORE_SHOW_WARNINGS
480 _IMP_atom.IMP_CONTAINER_HAS_IMP_ALGEBRA_swigconstant(_IMP_atom)
481 IMP_CONTAINER_HAS_IMP_ALGEBRA = _IMP_atom.IMP_CONTAINER_HAS_IMP_ALGEBRA
483 _IMP_atom.IMP_CONTAINER_HAS_IMP_CGAL_swigconstant(_IMP_atom)
484 IMP_CONTAINER_HAS_IMP_CGAL = _IMP_atom.IMP_CONTAINER_HAS_IMP_CGAL
486 _IMP_atom.IMP_CONTAINER_HAS_IMP_DISPLAY_swigconstant(_IMP_atom)
487 IMP_CONTAINER_HAS_IMP_DISPLAY = _IMP_atom.IMP_CONTAINER_HAS_IMP_DISPLAY
489 _IMP_atom.IMP_CONTAINER_HAS_IMP_KERNEL_swigconstant(_IMP_atom)
490 IMP_CONTAINER_HAS_IMP_KERNEL = _IMP_atom.IMP_CONTAINER_HAS_IMP_KERNEL
492 _IMP_atom.IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR_swigconstant(_IMP_atom)
493 IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR = _IMP_atom.IMP_CONTAINER_HAS_IMP_SCORE_FUNCTOR
495 _IMP_atom.IMP_CONTAINER_HAS_BOOST_FILESYSTEM_swigconstant(_IMP_atom)
496 IMP_CONTAINER_HAS_BOOST_FILESYSTEM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_FILESYSTEM
498 _IMP_atom.IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS_swigconstant(_IMP_atom)
499 IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_CONTAINER_HAS_BOOST_PROGRAMOPTIONS
501 _IMP_atom.IMP_CONTAINER_HAS_BOOST_RANDOM_swigconstant(_IMP_atom)
502 IMP_CONTAINER_HAS_BOOST_RANDOM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_RANDOM
504 _IMP_atom.IMP_CONTAINER_HAS_BOOST_SERIALIZATION_swigconstant(_IMP_atom)
505 IMP_CONTAINER_HAS_BOOST_SERIALIZATION = _IMP_atom.IMP_CONTAINER_HAS_BOOST_SERIALIZATION
507 _IMP_atom.IMP_CONTAINER_HAS_BOOST_SYSTEM_swigconstant(_IMP_atom)
508 IMP_CONTAINER_HAS_BOOST_SYSTEM = _IMP_atom.IMP_CONTAINER_HAS_BOOST_SYSTEM
510 _IMP_atom.IMP_CONTAINER_HAS_CGAL_swigconstant(_IMP_atom)
511 IMP_CONTAINER_HAS_CGAL = _IMP_atom.IMP_CONTAINER_HAS_CGAL
513 _IMP_atom.IMP_CONTAINER_HAS_HDF5_swigconstant(_IMP_atom)
514 IMP_CONTAINER_HAS_HDF5 = _IMP_atom.IMP_CONTAINER_HAS_HDF5
516 _IMP_atom.IMP_CONTAINER_HAS_NUMPY_swigconstant(_IMP_atom)
517 IMP_CONTAINER_HAS_NUMPY = _IMP_atom.IMP_CONTAINER_HAS_NUMPY
519 _IMP_atom.IMP_CONTAINER_HAS_PYTHON_IHM_swigconstant(_IMP_atom)
520 IMP_CONTAINER_HAS_PYTHON_IHM = _IMP_atom.IMP_CONTAINER_HAS_PYTHON_IHM
522 _IMP_atom.IMP_CONTAINER_HAS_GOOGLE_DENSE_HASH_MAP_swigconstant(_IMP_atom)
523 IMP_CONTAINER_HAS_GOOGLE_DENSE_HASH_MAP = _IMP_atom.IMP_CONTAINER_HAS_GOOGLE_DENSE_HASH_MAP
525 _IMP_atom.IMP_CONTAINER_HAS_ROBIN_MAP_swigconstant(_IMP_atom)
526 IMP_CONTAINER_HAS_ROBIN_MAP = _IMP_atom.IMP_CONTAINER_HAS_ROBIN_MAP
528 _IMP_atom.IMPCONTAINER_SHOW_WARNINGS_swigconstant(_IMP_atom)
529 IMPCONTAINER_SHOW_WARNINGS = _IMP_atom.IMPCONTAINER_SHOW_WARNINGS
532 _IMP_atom.IMP_ATOM_HAS_IMP_CGAL_swigconstant(_IMP_atom)
533 IMP_ATOM_HAS_IMP_CGAL = _IMP_atom.IMP_ATOM_HAS_IMP_CGAL
535 _IMP_atom.IMP_ATOM_HAS_IMP_KERNEL_swigconstant(_IMP_atom)
536 IMP_ATOM_HAS_IMP_KERNEL = _IMP_atom.IMP_ATOM_HAS_IMP_KERNEL
538 _IMP_atom.IMP_ATOM_HAS_IMP_SCORE_FUNCTOR_swigconstant(_IMP_atom)
539 IMP_ATOM_HAS_IMP_SCORE_FUNCTOR = _IMP_atom.IMP_ATOM_HAS_IMP_SCORE_FUNCTOR
541 _IMP_atom.IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS_swigconstant(_IMP_atom)
542 IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS = _IMP_atom.IMP_ATOM_HAS_BOOST_PROGRAMOPTIONS
544 _IMP_atom.IMP_ATOM_HAS_BOOST_RANDOM_swigconstant(_IMP_atom)
545 IMP_ATOM_HAS_BOOST_RANDOM = _IMP_atom.IMP_ATOM_HAS_BOOST_RANDOM
547 _IMP_atom.IMP_ATOM_HAS_BOOST_REGEX_swigconstant(_IMP_atom)
548 IMP_ATOM_HAS_BOOST_REGEX = _IMP_atom.IMP_ATOM_HAS_BOOST_REGEX
550 _IMP_atom.IMP_ATOM_HAS_BOOST_SERIALIZATION_swigconstant(_IMP_atom)
551 IMP_ATOM_HAS_BOOST_SERIALIZATION = _IMP_atom.IMP_ATOM_HAS_BOOST_SERIALIZATION
553 _IMP_atom.IMP_ATOM_HAS_BOOST_SYSTEM_swigconstant(_IMP_atom)
554 IMP_ATOM_HAS_BOOST_SYSTEM = _IMP_atom.IMP_ATOM_HAS_BOOST_SYSTEM
556 _IMP_atom.IMP_ATOM_HAS_CGAL_swigconstant(_IMP_atom)
557 IMP_ATOM_HAS_CGAL = _IMP_atom.IMP_ATOM_HAS_CGAL
559 _IMP_atom.IMP_ATOM_HAS_HDF5_swigconstant(_IMP_atom)
560 IMP_ATOM_HAS_HDF5 = _IMP_atom.IMP_ATOM_HAS_HDF5
562 _IMP_atom.IMP_ATOM_HAS_NUMPY_swigconstant(_IMP_atom)
563 IMP_ATOM_HAS_NUMPY = _IMP_atom.IMP_ATOM_HAS_NUMPY
565 _IMP_atom.IMP_ATOM_HAS_PYTHON_IHM_swigconstant(_IMP_atom)
566 IMP_ATOM_HAS_PYTHON_IHM = _IMP_atom.IMP_ATOM_HAS_PYTHON_IHM
568 _IMP_atom.IMPATOM_SHOW_WARNINGS_swigconstant(_IMP_atom)
569 IMPATOM_SHOW_WARNINGS = _IMP_atom.IMPATOM_SHOW_WARNINGS
571 _IMP_atom.IMP_ATOM_TYPE_INDEX_swigconstant(_IMP_atom)
572 IMP_ATOM_TYPE_INDEX = _IMP_atom.IMP_ATOM_TYPE_INDEX
574 _IMP_atom.IMP_RESIDUE_TYPE_INDEX_swigconstant(_IMP_atom)
575 IMP_RESIDUE_TYPE_INDEX = _IMP_atom.IMP_RESIDUE_TYPE_INDEX
577 _IMP_atom.IMP_HIERARCHY_TYPE_INDEX_swigconstant(_IMP_atom)
578 IMP_HIERARCHY_TYPE_INDEX = _IMP_atom.IMP_HIERARCHY_TYPE_INDEX
580 _IMP_atom.IMP_CHAIN_TYPE_INDEX_swigconstant(_IMP_atom)
581 IMP_CHAIN_TYPE_INDEX = _IMP_atom.IMP_CHAIN_TYPE_INDEX
583 """Proxy of C++ IMP::internal::BoostDigraph<(IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex)> class"""
584 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
585 __repr__ = _swig_repr
588 """__init__(IMP::internal::BoostDigraph<(IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex)> self) -> HierarchyTree"""
589 this = _IMP_atom.new_HierarchyTree()
591 self.this.append(this)
596 """get_graph(HierarchyTree self) -> IMP::atom::HierarchyTree const &"""
597 return _IMP_atom.HierarchyTree_get_graph(self)
601 """get_vertices(HierarchyTree self) -> IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptors"""
602 return _IMP_atom.HierarchyTree_get_vertices(self)
605 def get_vertex_name(self, i):
606 """get_vertex_name(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor i) -> Hierarchy"""
607 return _IMP_atom.HierarchyTree_get_vertex_name(self, i)
610 def get_in_neighbors(self, v):
611 """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"""
612 return _IMP_atom.HierarchyTree_get_in_neighbors(self, v)
615 def get_out_neighbors(self, v):
616 """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"""
617 return _IMP_atom.HierarchyTree_get_out_neighbors(self, v)
622 show_graphviz(HierarchyTree self, _ostream out)
623 show_graphviz(HierarchyTree self)
625 return _IMP_atom.HierarchyTree_show_graphviz(self, *args)
628 def get_graphviz_string(self):
629 """get_graphviz_string(HierarchyTree self) -> std::string"""
630 return _IMP_atom.HierarchyTree_get_graphviz_string(self)
633 def add_edge(self, v0, v1):
634 """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)"""
635 return _IMP_atom.HierarchyTree_add_edge(self, v0, v1)
638 def add_vertex(self, l):
639 """add_vertex(HierarchyTree self, Hierarchy l) -> IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor"""
640 return _IMP_atom.HierarchyTree_add_vertex(self, l)
643 def remove_vertex(self, l):
644 """remove_vertex(HierarchyTree self, IMP::internal::BoostDigraph< IMP::atom::HierarchyTree,IMP::atom::Hierarchy,IMP::atom::ShowHierarchyTreeVertex >::VertexDescriptor l)"""
645 return _IMP_atom.HierarchyTree_remove_vertex(self, l)
647 __swig_destroy__ = _IMP_atom.delete_HierarchyTree
648 __del__ =
lambda self:
None
649 HierarchyTree_swigregister = _IMP_atom.HierarchyTree_swigregister
650 HierarchyTree_swigregister(HierarchyTree)
653 _value_types.append(
"HierarchyTree")
656 _object_types.append(
"PDBSelector")
659 def _object_cast_to_PDBSelector(o):
660 """_object_cast_to_PDBSelector(Object o) -> PDBSelector"""
661 return _IMP_atom._object_cast_to_PDBSelector(o)
664 return [Angle(x)
for x
in l]
665 _plural_types.append(
"Angles")
668 _value_types.append(
"Angle")
672 return [Atom(x)
for x
in l]
673 _plural_types.append(
"Atoms")
676 _value_types.append(
"Atom")
680 return [Bond(x)
for x
in l]
681 _plural_types.append(
"Bonds")
684 _value_types.append(
"Bond")
688 return [Bonded(x)
for x
in l]
689 _plural_types.append(
"Bondeds")
692 _value_types.append(
"Bonded")
695 def CHARMMAtomList(l=[]):
696 return [CHARMMAtom(x)
for x
in l]
697 _plural_types.append(
"CHARMMAtomList")
700 _value_types.append(
"CHARMMAtom")
704 return [Chain(x)
for x
in l]
705 _plural_types.append(
"Chains")
708 _value_types.append(
"Chain")
711 def CenterOfMasses(l=[]):
712 return [CenterOfMass(x)
for x
in l]
713 _plural_types.append(
"CenterOfMasses")
716 _value_types.append(
"CenterOfMass")
720 return [Charged(x)
for x
in l]
721 _plural_types.append(
"Chargeds")
724 _value_types.append(
"Charged")
727 def Diffusions(l=[]):
728 return [Diffusion(x)
for x
in l]
729 _plural_types.append(
"Diffusions")
732 _value_types.append(
"Diffusion")
735 def RigidBodyDiffusions(l=[]):
736 return [RigidBodyDiffusion(x)
for x
in l]
737 _plural_types.append(
"RigidBodyDiffusions")
740 _value_types.append(
"RigidBodyDiffusion")
743 def TAMDParticles(l=[]):
744 return [TAMDParticle(x)
for x
in l]
745 _plural_types.append(
"TAMDParticles")
748 _value_types.append(
"TAMDParticle")
751 def TAMDCentroids(l=[]):
752 return [TAMDCentroid(x)
for x
in l]
753 _plural_types.append(
"TAMDCentroids")
756 _value_types.append(
"TAMDCentroid")
760 return [Dihedral(x)
for x
in l]
761 _plural_types.append(
"Dihedrals")
764 _value_types.append(
"Dihedral")
768 return [Domain(x)
for x
in l]
769 _plural_types.append(
"Domains")
772 _value_types.append(
"Domain")
776 return [Fragment(x)
for x
in l]
777 _plural_types.append(
"Fragments")
780 _value_types.append(
"Fragment")
783 def Hierarchies(l=[]):
784 return [Hierarchy(x)
for x
in l]
785 _plural_types.append(
"Hierarchies")
788 _value_types.append(
"Hierarchy")
791 def LennardJonesList(l=[]):
792 return [LennardJones(x)
for x
in l]
793 _plural_types.append(
"LennardJonesList")
796 _value_types.append(
"LennardJones")
800 return [Mass(x)
for x
in l]
801 _plural_types.append(
"Masses")
804 _value_types.append(
"Mass")
807 def LinearVelocities(l=[]):
808 return [LinearVelocity(x)
for x
in l]
809 _plural_types.append(
"LinearVelocities")
812 _value_types.append(
"LinearVelocity")
815 def AngularVelocities(l=[]):
816 return [AngularVelocity(x)
for x
in l]
817 _plural_types.append(
"AngularVelocities")
820 _value_types.append(
"AngularVelocity")
824 return [Molecule(x)
for x
in l]
825 _plural_types.append(
"Molecules")
828 _value_types.append(
"Molecule")
832 return [Residue(x)
for x
in l]
833 _plural_types.append(
"Residues")
836 _value_types.append(
"Residue")
839 def Representations(l=[]):
840 return [Representation(x)
for x
in l]
841 _plural_types.append(
"Representations")
844 _value_types.append(
"Representation")
848 return [State(x)
for x
in l]
849 _plural_types.append(
"States")
852 _value_types.append(
"State")
856 return [Copy(x)
for x
in l]
857 _plural_types.append(
"Copies")
860 _value_types.append(
"Copy")
863 def SecondaryStructureResidues(l=[]):
864 return [SecondaryStructureResidue(x)
for x
in l]
865 _plural_types.append(
"SecondaryStructureResidues")
868 _value_types.append(
"SecondaryStructureResidue")
871 def StructureSources(l=[]):
872 return [StructureSource(x)
for x
in l]
873 _plural_types.append(
"StructureSources")
876 _value_types.append(
"StructureSource")
879 _object_types.append(
"Simulator")
882 def _object_cast_to_Simulator(o):
883 """_object_cast_to_Simulator(Object o) -> Simulator"""
884 return _IMP_atom._object_cast_to_Simulator(o)
886 _object_types.append(
"ATOMPDBSelector")
889 def _object_cast_to_ATOMPDBSelector(o):
890 """_object_cast_to_ATOMPDBSelector(Object o) -> ATOMPDBSelector"""
891 return _IMP_atom._object_cast_to_ATOMPDBSelector(o)
893 _object_types.append(
"AllMol2Selector")
896 def _object_cast_to_AllMol2Selector(o):
897 """_object_cast_to_AllMol2Selector(Object o) -> AllMol2Selector"""
898 return _IMP_atom._object_cast_to_AllMol2Selector(o)
900 _object_types.append(
"AllPDBSelector")
903 def _object_cast_to_AllPDBSelector(o):
904 """_object_cast_to_AllPDBSelector(Object o) -> AllPDBSelector"""
905 return _IMP_atom._object_cast_to_AllPDBSelector(o)
907 _object_types.append(
"AndPDBSelector")
910 def _object_cast_to_AndPDBSelector(o):
911 """_object_cast_to_AndPDBSelector(Object o) -> AndPDBSelector"""
912 return _IMP_atom._object_cast_to_AndPDBSelector(o)
914 _object_types.append(
"XorPDBSelector")
917 def _object_cast_to_XorPDBSelector(o):
918 """_object_cast_to_XorPDBSelector(Object o) -> XorPDBSelector"""
919 return _IMP_atom._object_cast_to_XorPDBSelector(o)
921 _object_types.append(
"ResidueTypePDBSelector")
924 def _object_cast_to_ResidueTypePDBSelector(o):
925 """_object_cast_to_ResidueTypePDBSelector(Object o) -> ResidueTypePDBSelector"""
926 return _IMP_atom._object_cast_to_ResidueTypePDBSelector(o)
928 _object_types.append(
"AtomTypePDBSelector")
931 def _object_cast_to_AtomTypePDBSelector(o):
932 """_object_cast_to_AtomTypePDBSelector(Object o) -> AtomTypePDBSelector"""
933 return _IMP_atom._object_cast_to_AtomTypePDBSelector(o)
935 _object_types.append(
"AngleSingletonScore")
938 def _object_cast_to_AngleSingletonScore(o):
939 """_object_cast_to_AngleSingletonScore(Object o) -> AngleSingletonScore"""
940 return _IMP_atom._object_cast_to_AngleSingletonScore(o)
942 _object_types.append(
"BondEndpointsRefiner")
945 def _object_cast_to_BondEndpointsRefiner(o):
946 """_object_cast_to_BondEndpointsRefiner(Object o) -> BondEndpointsRefiner"""
947 return _IMP_atom._object_cast_to_BondEndpointsRefiner(o)
949 _object_types.append(
"BondPairContainer")
952 def _object_cast_to_BondPairContainer(o):
953 """_object_cast_to_BondPairContainer(Object o) -> BondPairContainer"""
954 return _IMP_atom._object_cast_to_BondPairContainer(o)
956 _object_types.append(
"BondSingletonScore")
959 def _object_cast_to_BondSingletonScore(o):
960 """_object_cast_to_BondSingletonScore(Object o) -> BondSingletonScore"""
961 return _IMP_atom._object_cast_to_BondSingletonScore(o)
963 _object_types.append(
"BondedPairFilter")
966 def _object_cast_to_BondedPairFilter(o):
967 """_object_cast_to_BondedPairFilter(Object o) -> BondedPairFilter"""
968 return _IMP_atom._object_cast_to_BondedPairFilter(o)
970 _object_types.append(
"BrownianDynamics")
973 def _object_cast_to_BrownianDynamics(o):
974 """_object_cast_to_BrownianDynamics(Object o) -> BrownianDynamics"""
975 return _IMP_atom._object_cast_to_BrownianDynamics(o)
977 _object_types.append(
"BrownianDynamicsTAMD")
980 def _object_cast_to_BrownianDynamicsTAMD(o):
981 """_object_cast_to_BrownianDynamicsTAMD(Object o) -> BrownianDynamicsTAMD"""
982 return _IMP_atom._object_cast_to_BrownianDynamicsTAMD(o)
984 _object_types.append(
"CAlphaPDBSelector")
987 def _object_cast_to_CAlphaPDBSelector(o):
988 """_object_cast_to_CAlphaPDBSelector(Object o) -> CAlphaPDBSelector"""
989 return _IMP_atom._object_cast_to_CAlphaPDBSelector(o)
991 _object_types.append(
"CBetaPDBSelector")
994 def _object_cast_to_CBetaPDBSelector(o):
995 """_object_cast_to_CBetaPDBSelector(Object o) -> CBetaPDBSelector"""
996 return _IMP_atom._object_cast_to_CBetaPDBSelector(o)
998 _object_types.append(
"BackbonePDBSelector")
1001 def _object_cast_to_BackbonePDBSelector(o):
1002 """_object_cast_to_BackbonePDBSelector(Object o) -> BackbonePDBSelector"""
1003 return _IMP_atom._object_cast_to_BackbonePDBSelector(o)
1005 _object_types.append(
"CHARMMParameters")
1008 def _object_cast_to_CHARMMParameters(o):
1009 """_object_cast_to_CHARMMParameters(Object o) -> CHARMMParameters"""
1010 return _IMP_atom._object_cast_to_CHARMMParameters(o)
1012 _object_types.append(
"CHARMMResidueTopology")
1015 def _object_cast_to_CHARMMResidueTopology(o):
1016 """_object_cast_to_CHARMMResidueTopology(Object o) -> CHARMMResidueTopology"""
1017 return _IMP_atom._object_cast_to_CHARMMResidueTopology(o)
1019 _object_types.append(
"CHARMMSegmentTopology")
1022 def _object_cast_to_CHARMMSegmentTopology(o):
1023 """_object_cast_to_CHARMMSegmentTopology(Object o) -> CHARMMSegmentTopology"""
1024 return _IMP_atom._object_cast_to_CHARMMSegmentTopology(o)
1026 _object_types.append(
"CHARMMStereochemistryRestraint")
1029 def _object_cast_to_CHARMMStereochemistryRestraint(o):
1030 """_object_cast_to_CHARMMStereochemistryRestraint(Object o) -> CHARMMStereochemistryRestraint"""
1031 return _IMP_atom._object_cast_to_CHARMMStereochemistryRestraint(o)
1033 _object_types.append(
"CHARMMTopology")
1036 def _object_cast_to_CHARMMTopology(o):
1037 """_object_cast_to_CHARMMTopology(Object o) -> CHARMMTopology"""
1038 return _IMP_atom._object_cast_to_CHARMMTopology(o)
1040 _object_types.append(
"CPDBSelector")
1043 def _object_cast_to_CPDBSelector(o):
1044 """_object_cast_to_CPDBSelector(Object o) -> CPDBSelector"""
1045 return _IMP_atom._object_cast_to_CPDBSelector(o)
1047 _object_types.append(
"ChainPDBSelector")
1050 def _object_cast_to_ChainPDBSelector(o):
1051 """_object_cast_to_ChainPDBSelector(Object o) -> ChainPDBSelector"""
1052 return _IMP_atom._object_cast_to_ChainPDBSelector(o)
1054 _object_types.append(
"CoulombPairScore")
1057 def _object_cast_to_CoulombPairScore(o):
1058 """_object_cast_to_CoulombPairScore(Object o) -> CoulombPairScore"""
1059 return _IMP_atom._object_cast_to_CoulombPairScore(o)
1061 _object_types.append(
"CoverBond")
1064 def _object_cast_to_CoverBond(o):
1065 """_object_cast_to_CoverBond(Object o) -> CoverBond"""
1066 return _IMP_atom._object_cast_to_CoverBond(o)
1068 _object_types.append(
"DihedralSingletonScore")
1071 def _object_cast_to_DihedralSingletonScore(o):
1072 """_object_cast_to_DihedralSingletonScore(Object o) -> DihedralSingletonScore"""
1073 return _IMP_atom._object_cast_to_DihedralSingletonScore(o)
1075 _object_types.append(
"DopePairScore")
1078 def _object_cast_to_DopePairScore(o):
1079 """_object_cast_to_DopePairScore(Object o) -> DopePairScore"""
1080 return _IMP_atom._object_cast_to_DopePairScore(o)
1082 _object_types.append(
"LoopStatisticalPairScore")
1085 def _object_cast_to_LoopStatisticalPairScore(o):
1086 """_object_cast_to_LoopStatisticalPairScore(Object o) -> LoopStatisticalPairScore"""
1087 return _IMP_atom._object_cast_to_LoopStatisticalPairScore(o)
1089 _object_types.append(
"OrientedSoapPairScore")
1092 def _object_cast_to_OrientedSoapPairScore(o):
1093 """_object_cast_to_OrientedSoapPairScore(Object o) -> OrientedSoapPairScore"""
1094 return _IMP_atom._object_cast_to_OrientedSoapPairScore(o)
1096 _object_types.append(
"EzRestraint")
1099 def _object_cast_to_EzRestraint(o):
1100 """_object_cast_to_EzRestraint(Object o) -> EzRestraint"""
1101 return _IMP_atom._object_cast_to_EzRestraint(o)
1103 _object_types.append(
"ForceFieldParameters")
1106 def _object_cast_to_ForceFieldParameters(o):
1107 """_object_cast_to_ForceFieldParameters(Object o) -> ForceFieldParameters"""
1108 return _IMP_atom._object_cast_to_ForceFieldParameters(o)
1110 _object_types.append(
"ForceSwitch")
1113 def _object_cast_to_ForceSwitch(o):
1114 """_object_cast_to_ForceSwitch(Object o) -> ForceSwitch"""
1115 return _IMP_atom._object_cast_to_ForceSwitch(o)
1117 _object_types.append(
"HydrogenPDBSelector")
1120 def _object_cast_to_HydrogenPDBSelector(o):
1121 """_object_cast_to_HydrogenPDBSelector(Object o) -> HydrogenPDBSelector"""
1122 return _IMP_atom._object_cast_to_HydrogenPDBSelector(o)
1124 _object_types.append(
"ImproperSingletonScore")
1127 def _object_cast_to_ImproperSingletonScore(o):
1128 """_object_cast_to_ImproperSingletonScore(Object o) -> ImproperSingletonScore"""
1129 return _IMP_atom._object_cast_to_ImproperSingletonScore(o)
1131 _object_types.append(
"LennardJonesPairScore")
1134 def _object_cast_to_LennardJonesPairScore(o):
1135 """_object_cast_to_LennardJonesPairScore(Object o) -> LennardJonesPairScore"""
1136 return _IMP_atom._object_cast_to_LennardJonesPairScore(o)
1138 _object_types.append(
"Mol2Selector")
1141 def _object_cast_to_Mol2Selector(o):
1142 """_object_cast_to_Mol2Selector(Object o) -> Mol2Selector"""
1143 return _IMP_atom._object_cast_to_Mol2Selector(o)
1145 _object_types.append(
"MolecularDynamics")
1148 def _object_cast_to_MolecularDynamics(o):
1149 """_object_cast_to_MolecularDynamics(Object o) -> MolecularDynamics"""
1150 return _IMP_atom._object_cast_to_MolecularDynamics(o)
1152 _object_types.append(
"NPDBSelector")
1155 def _object_cast_to_NPDBSelector(o):
1156 """_object_cast_to_NPDBSelector(Object o) -> NPDBSelector"""
1157 return _IMP_atom._object_cast_to_NPDBSelector(o)
1159 _object_types.append(
"NonAlternativePDBSelector")
1162 def _object_cast_to_NonAlternativePDBSelector(o):
1163 """_object_cast_to_NonAlternativePDBSelector(Object o) -> NonAlternativePDBSelector"""
1164 return _IMP_atom._object_cast_to_NonAlternativePDBSelector(o)
1166 _object_types.append(
"NonHydrogenMol2Selector")
1169 def _object_cast_to_NonHydrogenMol2Selector(o):
1170 """_object_cast_to_NonHydrogenMol2Selector(Object o) -> NonHydrogenMol2Selector"""
1171 return _IMP_atom._object_cast_to_NonHydrogenMol2Selector(o)
1173 _object_types.append(
"NonHydrogenPDBSelector")
1176 def _object_cast_to_NonHydrogenPDBSelector(o):
1177 """_object_cast_to_NonHydrogenPDBSelector(Object o) -> NonHydrogenPDBSelector"""
1178 return _IMP_atom._object_cast_to_NonHydrogenPDBSelector(o)
1180 _object_types.append(
"NonWaterNonHydrogenPDBSelector")
1183 def _object_cast_to_NonWaterNonHydrogenPDBSelector(o):
1184 """_object_cast_to_NonWaterNonHydrogenPDBSelector(Object o) -> NonWaterNonHydrogenPDBSelector"""
1185 return _IMP_atom._object_cast_to_NonWaterNonHydrogenPDBSelector(o)
1187 _object_types.append(
"NonWaterPDBSelector")
1190 def _object_cast_to_NonWaterPDBSelector(o):
1191 """_object_cast_to_NonWaterPDBSelector(Object o) -> NonWaterPDBSelector"""
1192 return _IMP_atom._object_cast_to_NonWaterPDBSelector(o)
1194 _object_types.append(
"NotPDBSelector")
1197 def _object_cast_to_NotPDBSelector(o):
1198 """_object_cast_to_NotPDBSelector(Object o) -> NotPDBSelector"""
1199 return _IMP_atom._object_cast_to_NotPDBSelector(o)
1201 _object_types.append(
"OrPDBSelector")
1204 def _object_cast_to_OrPDBSelector(o):
1205 """_object_cast_to_OrPDBSelector(Object o) -> OrPDBSelector"""
1206 return _IMP_atom._object_cast_to_OrPDBSelector(o)
1208 _object_types.append(
"PPDBSelector")
1211 def _object_cast_to_PPDBSelector(o):
1212 """_object_cast_to_PPDBSelector(Object o) -> PPDBSelector"""
1213 return _IMP_atom._object_cast_to_PPDBSelector(o)
1215 _object_types.append(
"ProteinLigandAtomPairScore")
1218 def _object_cast_to_ProteinLigandAtomPairScore(o):
1219 """_object_cast_to_ProteinLigandAtomPairScore(Object o) -> ProteinLigandAtomPairScore"""
1220 return _IMP_atom._object_cast_to_ProteinLigandAtomPairScore(o)
1222 _object_types.append(
"ProteinLigandRestraint")
1225 def _object_cast_to_ProteinLigandRestraint(o):
1226 """_object_cast_to_ProteinLigandRestraint(Object o) -> ProteinLigandRestraint"""
1227 return _IMP_atom._object_cast_to_ProteinLigandRestraint(o)
1229 _object_types.append(
"SameResiduePairFilter")
1232 def _object_cast_to_SameResiduePairFilter(o):
1233 """_object_cast_to_SameResiduePairFilter(Object o) -> SameResiduePairFilter"""
1234 return _IMP_atom._object_cast_to_SameResiduePairFilter(o)
1236 _object_types.append(
"SoapPairFilter")
1239 def _object_cast_to_SoapPairFilter(o):
1240 """_object_cast_to_SoapPairFilter(Object o) -> SoapPairFilter"""
1241 return _IMP_atom._object_cast_to_SoapPairFilter(o)
1243 _object_types.append(
"SmoothingFunction")
1246 def _object_cast_to_SmoothingFunction(o):
1247 """_object_cast_to_SmoothingFunction(Object o) -> SmoothingFunction"""
1248 return _IMP_atom._object_cast_to_SmoothingFunction(o)
1250 _object_types.append(
"StereochemistryPairFilter")
1253 def _object_cast_to_StereochemistryPairFilter(o):
1254 """_object_cast_to_StereochemistryPairFilter(Object o) -> StereochemistryPairFilter"""
1255 return _IMP_atom._object_cast_to_StereochemistryPairFilter(o)
1257 _object_types.append(
"VelocityScalingOptimizerState")
1260 def _object_cast_to_VelocityScalingOptimizerState(o):
1261 """_object_cast_to_VelocityScalingOptimizerState(Object o) -> VelocityScalingOptimizerState"""
1262 return _IMP_atom._object_cast_to_VelocityScalingOptimizerState(o)
1264 _object_types.append(
"WaterPDBSelector")
1267 def _object_cast_to_WaterPDBSelector(o):
1268 """_object_cast_to_WaterPDBSelector(Object o) -> WaterPDBSelector"""
1269 return _IMP_atom._object_cast_to_WaterPDBSelector(o)
1271 _object_types.append(
"WritePDBOptimizerState")
1274 def _object_cast_to_WritePDBOptimizerState(o):
1275 """_object_cast_to_WritePDBOptimizerState(Object o) -> WritePDBOptimizerState"""
1276 return _IMP_atom._object_cast_to_WritePDBOptimizerState(o)
1279 _plural_types.append(
"AtomTypes")
1280 _value_types.append(
"AtomType")
1283 CHARMMAtomTopologies=list
1284 _plural_types.append(
"CHARMMAtomTopologies")
1285 _value_types.append(
"CHARMMAtomTopology")
1288 CHARMMBondEndpoints=list
1289 _plural_types.append(
"CHARMMBondEndpoints")
1290 _value_types.append(
"CHARMMBondEndpoint")
1293 CHARMMBondParametersList=list
1294 _plural_types.append(
"CHARMMBondParametersList")
1295 _value_types.append(
"CHARMMBondParameters")
1298 CHARMMDihedralParametersList=list
1299 _plural_types.append(
"CHARMMDihedralParametersList")
1300 _value_types.append(
"CHARMMDihedralParameters")
1303 _object_types.append(
"CHARMMIdealResidueTopology")
1306 def _object_cast_to_CHARMMIdealResidueTopology(o):
1307 """_object_cast_to_CHARMMIdealResidueTopology(Object o) -> CHARMMIdealResidueTopology"""
1308 return _IMP_atom._object_cast_to_CHARMMIdealResidueTopology(o)
1310 CHARMMInternalCoordinates=list
1311 _plural_types.append(
"CHARMMInternalCoordinates")
1312 _value_types.append(
"CHARMMInternalCoordinate")
1315 _object_types.append(
"CHARMMPatch")
1318 def _object_cast_to_CHARMMPatch(o):
1319 """_object_cast_to_CHARMMPatch(Object o) -> CHARMMPatch"""
1320 return _IMP_atom._object_cast_to_CHARMMPatch(o)
1322 _object_types.append(
"CHARMMResidueTopologyBase")
1325 def _object_cast_to_CHARMMResidueTopologyBase(o):
1326 """_object_cast_to_CHARMMResidueTopologyBase(Object o) -> CHARMMResidueTopologyBase"""
1327 return _IMP_atom._object_cast_to_CHARMMResidueTopologyBase(o)
1330 _plural_types.append(
"ResidueTypes")
1331 _value_types.append(
"ResidueType")
1335 _plural_types.append(
"ChainTypes")
1336 _value_types.append(
"ChainType")
1340 _plural_types.append(
"Selections")
1341 _value_types.append(
"Selection")
1344 _object_types.append(
"RemoveRigidMotionOptimizerState")
1347 def _object_cast_to_RemoveRigidMotionOptimizerState(o):
1348 """_object_cast_to_RemoveRigidMotionOptimizerState(Object o) -> RemoveRigidMotionOptimizerState"""
1349 return _IMP_atom._object_cast_to_RemoveRigidMotionOptimizerState(o)
1351 _object_types.append(
"BerendsenThermostatOptimizerState")
1354 def _object_cast_to_BerendsenThermostatOptimizerState(o):
1355 """_object_cast_to_BerendsenThermostatOptimizerState(Object o) -> BerendsenThermostatOptimizerState"""
1356 return _IMP_atom._object_cast_to_BerendsenThermostatOptimizerState(o)
1358 _object_types.append(
"LangevinThermostatOptimizerState")
1361 def _object_cast_to_LangevinThermostatOptimizerState(o):
1362 """_object_cast_to_LangevinThermostatOptimizerState(Object o) -> LangevinThermostatOptimizerState"""
1363 return _IMP_atom._object_cast_to_LangevinThermostatOptimizerState(o)
1365 _object_types.append(
"SelectionGeometry")
1368 def _object_cast_to_SelectionGeometry(o):
1369 """_object_cast_to_SelectionGeometry(Object o) -> SelectionGeometry"""
1370 return _IMP_atom._object_cast_to_SelectionGeometry(o)
1372 _object_types.append(
"HierarchyGeometry")
1375 def _object_cast_to_HierarchyGeometry(o):
1376 """_object_cast_to_HierarchyGeometry(Object o) -> HierarchyGeometry"""
1377 return _IMP_atom._object_cast_to_HierarchyGeometry(o)
1379 _object_types.append(
"HierarchiesGeometry")
1382 def _object_cast_to_HierarchiesGeometry(o):
1383 """_object_cast_to_HierarchiesGeometry(Object o) -> HierarchiesGeometry"""
1384 return _IMP_atom._object_cast_to_HierarchiesGeometry(o)
1386 _object_types.append(
"BondGeometry")
1389 def _object_cast_to_BondGeometry(o):
1390 """_object_cast_to_BondGeometry(Object o) -> BondGeometry"""
1391 return _IMP_atom._object_cast_to_BondGeometry(o)
1393 _object_types.append(
"BondsGeometry")
1396 def _object_cast_to_BondsGeometry(o):
1397 """_object_cast_to_BondsGeometry(Object o) -> BondsGeometry"""
1398 return _IMP_atom._object_cast_to_BondsGeometry(o)
1400 _object_types.append(
"CAAngleRestraint")
1403 def _object_cast_to_CAAngleRestraint(o):
1404 """_object_cast_to_CAAngleRestraint(Object o) -> CAAngleRestraint"""
1405 return _IMP_atom._object_cast_to_CAAngleRestraint(o)
1407 _object_types.append(
"CADihedralRestraint")
1410 def _object_cast_to_CADihedralRestraint(o):
1411 """_object_cast_to_CADihedralRestraint(Object o) -> CADihedralRestraint"""
1412 return _IMP_atom._object_cast_to_CADihedralRestraint(o)
1414 _object_types.append(
"HelixRestraint")
1417 def _object_cast_to_HelixRestraint(o):
1418 """_object_cast_to_HelixRestraint(Object o) -> HelixRestraint"""
1419 return _IMP_atom._object_cast_to_HelixRestraint(o)
1421 CHARMMDihedrals=list
1422 _plural_types.append(
"CHARMMDihedrals")
1423 _value_types.append(
"CHARMMDihedral")
1427 _plural_types.append(
"CHARMMBonds")
1428 _value_types.append(
"CHARMMBond")
1432 _plural_types.append(
"CHARMMAngles")
1433 _value_types.append(
"CHARMMAngle")
1436 """Proxy of C++ IMP::atom::Bond class"""
1437 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
1439 def __init__(self, *args):
1441 __init__(IMP::atom::Bond self) -> Bond
1442 __init__(IMP::atom::Bond self, Model m, ParticleIndex id) -> Bond
1443 __init__(IMP::atom::Bond self, _ParticleAdaptor d) -> Bond
1445 this = _IMP_atom.new_Bond(*args)
1447 self.this.append(this)
1451 def show(self, *args):
1453 show(Bond self, _ostream out)
1456 return _IMP_atom.Bond_show(self, *args)
1459 def get_is_setup(*args):
1461 get_is_setup(_ParticleAdaptor p) -> bool
1462 get_is_setup(Model m, ParticleIndex pi) -> bool
1464 return _IMP_atom.Bond_get_is_setup(*args)
1466 get_is_setup = staticmethod(get_is_setup)
1467 UNKNOWN = _IMP_atom.Bond_UNKNOWN
1468 NONBIOLOGICAL = _IMP_atom.Bond_NONBIOLOGICAL
1469 SINGLE = _IMP_atom.Bond_SINGLE
1470 DOUBLE = _IMP_atom.Bond_DOUBLE
1471 TRIPLE = _IMP_atom.Bond_TRIPLE
1472 HYDROGEN = _IMP_atom.Bond_HYDROGEN
1473 SALT = _IMP_atom.Bond_SALT
1474 PEPTIDE = _IMP_atom.Bond_PEPTIDE
1475 AMIDE = _IMP_atom.Bond_AMIDE
1476 AROMATIC = _IMP_atom.Bond_AROMATIC
1478 def get_bonded(self, i):
1479 """get_bonded(Bond self, unsigned int i) -> Bonded"""
1480 return _IMP_atom.Bond_get_bonded(self, i)
1484 """get_type(Bond self) -> IMP::Int"""
1485 return _IMP_atom.Bond_get_type(self)
1488 def set_type(self, t):
1489 """set_type(Bond self, IMP::Int t)"""
1490 return _IMP_atom.Bond_set_type(self, t)
1494 """get_order(Bond self) -> IMP::Int"""
1495 return _IMP_atom.Bond_get_order(self)
1498 def set_order(self, t):
1499 """set_order(Bond self, IMP::Int t)"""
1500 return _IMP_atom.Bond_set_order(self, t)
1503 def get_length(self):
1504 """get_length(Bond self) -> IMP::Float"""
1505 return _IMP_atom.Bond_get_length(self)
1508 def set_length(self, t):
1509 """set_length(Bond self, IMP::Float t)"""
1510 return _IMP_atom.Bond_set_length(self, t)
1513 def get_stiffness(self):
1514 """get_stiffness(Bond self) -> IMP::Float"""
1515 return _IMP_atom.Bond_get_stiffness(self)
1518 def set_stiffness(self, t):
1519 """set_stiffness(Bond self, IMP::Float t)"""
1520 return _IMP_atom.Bond_set_stiffness(self, t)
1523 def get_length_key():
1524 """get_length_key() -> FloatKey"""
1525 return _IMP_atom.Bond_get_length_key()
1527 get_length_key = staticmethod(get_length_key)
1529 def add_attribute(self, *args):
1531 add_attribute(Bond self, FloatKey k, IMP::Float v, bool opt)
1532 add_attribute(Bond self, FloatKey a0, IMP::Float a1)
1533 add_attribute(Bond self, IntKey a0, IMP::Int a1)
1534 add_attribute(Bond self, FloatsKey a0, IMP::Floats a1)
1535 add_attribute(Bond self, IntsKey a0, IMP::Ints a1)
1536 add_attribute(Bond self, StringKey a0, IMP::String a1)
1537 add_attribute(Bond self, ParticleIndexKey a0, Particle a1)
1538 add_attribute(Bond self, ObjectKey a0, Object a1)
1540 return _IMP_atom.Bond_add_attribute(self, *args)
1543 def get_value(self, *args):
1545 get_value(Bond self, FloatKey a0) -> IMP::Float
1546 get_value(Bond self, IntKey a0) -> IMP::Int
1547 get_value(Bond self, FloatsKey a0) -> IMP::Floats
1548 get_value(Bond self, IntsKey a0) -> IMP::Ints
1549 get_value(Bond self, StringKey a0) -> IMP::String
1550 get_value(Bond self, ParticleIndexKey a0) -> Particle
1551 get_value(Bond self, ObjectKey a0) -> Object
1553 return _IMP_atom.Bond_get_value(self, *args)
1556 def set_value(self, *args):
1558 set_value(Bond self, FloatKey a0, IMP::Float a1)
1559 set_value(Bond self, IntKey a0, IMP::Int a1)
1560 set_value(Bond self, FloatsKey a0, IMP::Floats a1)
1561 set_value(Bond self, IntsKey a0, IMP::Ints a1)
1562 set_value(Bond self, StringKey a0, IMP::String a1)
1563 set_value(Bond self, ParticleIndexKey a0, Particle a1)
1564 set_value(Bond self, ObjectKey a0, Object a1)
1566 return _IMP_atom.Bond_set_value(self, *args)
1569 def remove_attribute(self, *args):
1571 remove_attribute(Bond self, FloatKey a0)
1572 remove_attribute(Bond self, IntKey a0)
1573 remove_attribute(Bond self, FloatsKey a0)
1574 remove_attribute(Bond self, IntsKey a0)
1575 remove_attribute(Bond self, StringKey a0)
1576 remove_attribute(Bond self, ParticleIndexKey a0)
1577 remove_attribute(Bond self, ObjectKey a0)
1579 return _IMP_atom.Bond_remove_attribute(self, *args)
1582 def has_attribute(self, *args):
1584 has_attribute(Bond self, FloatKey a0) -> bool
1585 has_attribute(Bond self, IntKey a0) -> bool
1586 has_attribute(Bond self, FloatsKey a0) -> bool
1587 has_attribute(Bond self, IntsKey a0) -> bool
1588 has_attribute(Bond self, StringKey a0) -> bool
1589 has_attribute(Bond self, ParticleIndexKey a0) -> bool
1590 has_attribute(Bond self, ObjectKey a0) -> bool
1592 return _IMP_atom.Bond_has_attribute(self, *args)
1595 def get_derivative(self, a0):
1596 """get_derivative(Bond self, FloatKey a0) -> double"""
1597 return _IMP_atom.Bond_get_derivative(self, a0)
1601 """get_name(Bond self) -> std::string"""
1602 return _IMP_atom.Bond_get_name(self)
1605 def clear_caches(self):
1606 """clear_caches(Bond self)"""
1607 return _IMP_atom.Bond_clear_caches(self)
1610 def set_name(self, a0):
1611 """set_name(Bond self, std::string a0)"""
1612 return _IMP_atom.Bond_set_name(self, a0)
1616 """set_check_level(Bond self, IMP::CheckLevel a0)"""
1617 return _IMP_atom.Bond_set_check_level(self, a0)
1620 def add_to_derivative(self, a0, a1, a2):
1621 """add_to_derivative(Bond self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1622 return _IMP_atom.Bond_add_to_derivative(self, a0, a1, a2)
1625 def set_is_optimized(self, a0, a1):
1626 """set_is_optimized(Bond self, FloatKey a0, bool a1)"""
1627 return _IMP_atom.Bond_set_is_optimized(self, a0, a1)
1630 def get_is_optimized(self, a0):
1631 """get_is_optimized(Bond self, FloatKey a0) -> bool"""
1632 return _IMP_atom.Bond_get_is_optimized(self, a0)
1636 """get_check_level(Bond self) -> IMP::CheckLevel"""
1637 return _IMP_atom.Bond_get_check_level(self)
1640 def __eq__(self, *args):
1642 __eq__(Bond self, Bond o) -> bool
1643 __eq__(Bond self, Particle d) -> bool
1645 return _IMP_atom.Bond___eq__(self, *args)
1648 def __ne__(self, *args):
1650 __ne__(Bond self, Bond o) -> bool
1651 __ne__(Bond self, Particle d) -> bool
1653 return _IMP_atom.Bond___ne__(self, *args)
1656 def __le__(self, *args):
1658 __le__(Bond self, Bond o) -> bool
1659 __le__(Bond self, Particle d) -> bool
1661 return _IMP_atom.Bond___le__(self, *args)
1664 def __lt__(self, *args):
1666 __lt__(Bond self, Bond o) -> bool
1667 __lt__(Bond self, Particle d) -> bool
1669 return _IMP_atom.Bond___lt__(self, *args)
1672 def __ge__(self, *args):
1674 __ge__(Bond self, Bond o) -> bool
1675 __ge__(Bond self, Particle d) -> bool
1677 return _IMP_atom.Bond___ge__(self, *args)
1680 def __gt__(self, *args):
1682 __gt__(Bond self, Bond o) -> bool
1683 __gt__(Bond self, Particle d) -> bool
1685 return _IMP_atom.Bond___gt__(self, *args)
1689 """__hash__(Bond self) -> std::size_t"""
1690 return _IMP_atom.Bond___hash__(self)
1694 """__str__(Bond self) -> std::string"""
1695 return _IMP_atom.Bond___str__(self)
1699 """__repr__(Bond self) -> std::string"""
1700 return _IMP_atom.Bond___repr__(self)
1702 __swig_destroy__ = _IMP_atom.delete_Bond
1703 __del__ =
lambda self:
None
1704 Bond_swigregister = _IMP_atom.Bond_swigregister
1705 Bond_swigregister(Bond)
1707 def Bond_get_is_setup(*args):
1709 get_is_setup(_ParticleAdaptor p) -> bool
1710 Bond_get_is_setup(Model m, ParticleIndex pi) -> bool
1712 return _IMP_atom.Bond_get_is_setup(*args)
1714 def Bond_get_length_key():
1715 """Bond_get_length_key() -> FloatKey"""
1716 return _IMP_atom.Bond_get_length_key()
1719 """Proxy of C++ IMP::atom::Bonded class"""
1720 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
1722 def __init__(self, *args):
1724 __init__(IMP::atom::Bonded self) -> Bonded
1725 __init__(IMP::atom::Bonded self, Model m, ParticleIndex id) -> Bonded
1726 __init__(IMP::atom::Bonded self, _ParticleAdaptor d) -> Bonded
1728 this = _IMP_atom.new_Bonded(*args)
1730 self.this.append(this)
1734 def show(self, *args):
1736 show(Bonded self, _ostream out)
1739 return _IMP_atom.Bonded_show(self, *args)
1742 def setup_particle(*args):
1744 setup_particle(Model m, ParticleIndex pi) -> Bonded
1745 setup_particle(_ParticleAdaptor decorator) -> Bonded
1747 return _IMP_atom.Bonded_setup_particle(*args)
1749 setup_particle = staticmethod(setup_particle)
1751 def get_is_setup(*args):
1753 get_is_setup(_ParticleAdaptor p) -> bool
1754 get_is_setup(Model m, ParticleIndex pi) -> bool
1756 return _IMP_atom.Bonded_get_is_setup(*args)
1758 get_is_setup = staticmethod(get_is_setup)
1760 def get_number_of_bonds(self):
1761 """get_number_of_bonds(Bonded self) -> unsigned int"""
1762 return _IMP_atom.Bonded_get_number_of_bonds(self)
1765 def get_bond_indexes(self):
1766 """get_bond_indexes(Bonded self) -> IMP::ParticleIndexes"""
1767 return _IMP_atom.Bonded_get_bond_indexes(self)
1771 """get_bond(Bonded self, unsigned int i) -> Bond"""
1772 return _IMP_atom.Bonded_get_bond(self, i)
1775 def get_bonded(self, i):
1776 """get_bonded(Bonded self, unsigned int i) -> Bonded"""
1777 return _IMP_atom.Bonded_get_bonded(self, i)
1780 def add_attribute(self, *args):
1782 add_attribute(Bonded self, FloatKey k, IMP::Float v, bool opt)
1783 add_attribute(Bonded self, FloatKey a0, IMP::Float a1)
1784 add_attribute(Bonded self, IntKey a0, IMP::Int a1)
1785 add_attribute(Bonded self, FloatsKey a0, IMP::Floats a1)
1786 add_attribute(Bonded self, IntsKey a0, IMP::Ints a1)
1787 add_attribute(Bonded self, StringKey a0, IMP::String a1)
1788 add_attribute(Bonded self, ParticleIndexKey a0, Particle a1)
1789 add_attribute(Bonded self, ObjectKey a0, Object a1)
1791 return _IMP_atom.Bonded_add_attribute(self, *args)
1794 def get_value(self, *args):
1796 get_value(Bonded self, FloatKey a0) -> IMP::Float
1797 get_value(Bonded self, IntKey a0) -> IMP::Int
1798 get_value(Bonded self, FloatsKey a0) -> IMP::Floats
1799 get_value(Bonded self, IntsKey a0) -> IMP::Ints
1800 get_value(Bonded self, StringKey a0) -> IMP::String
1801 get_value(Bonded self, ParticleIndexKey a0) -> Particle
1802 get_value(Bonded self, ObjectKey a0) -> Object
1804 return _IMP_atom.Bonded_get_value(self, *args)
1807 def set_value(self, *args):
1809 set_value(Bonded self, FloatKey a0, IMP::Float a1)
1810 set_value(Bonded self, IntKey a0, IMP::Int a1)
1811 set_value(Bonded self, FloatsKey a0, IMP::Floats a1)
1812 set_value(Bonded self, IntsKey a0, IMP::Ints a1)
1813 set_value(Bonded self, StringKey a0, IMP::String a1)
1814 set_value(Bonded self, ParticleIndexKey a0, Particle a1)
1815 set_value(Bonded self, ObjectKey a0, Object a1)
1817 return _IMP_atom.Bonded_set_value(self, *args)
1820 def remove_attribute(self, *args):
1822 remove_attribute(Bonded self, FloatKey a0)
1823 remove_attribute(Bonded self, IntKey a0)
1824 remove_attribute(Bonded self, FloatsKey a0)
1825 remove_attribute(Bonded self, IntsKey a0)
1826 remove_attribute(Bonded self, StringKey a0)
1827 remove_attribute(Bonded self, ParticleIndexKey a0)
1828 remove_attribute(Bonded self, ObjectKey a0)
1830 return _IMP_atom.Bonded_remove_attribute(self, *args)
1833 def has_attribute(self, *args):
1835 has_attribute(Bonded self, FloatKey a0) -> bool
1836 has_attribute(Bonded self, IntKey a0) -> bool
1837 has_attribute(Bonded self, FloatsKey a0) -> bool
1838 has_attribute(Bonded self, IntsKey a0) -> bool
1839 has_attribute(Bonded self, StringKey a0) -> bool
1840 has_attribute(Bonded self, ParticleIndexKey a0) -> bool
1841 has_attribute(Bonded self, ObjectKey a0) -> bool
1843 return _IMP_atom.Bonded_has_attribute(self, *args)
1846 def get_derivative(self, a0):
1847 """get_derivative(Bonded self, FloatKey a0) -> double"""
1848 return _IMP_atom.Bonded_get_derivative(self, a0)
1852 """get_name(Bonded self) -> std::string"""
1853 return _IMP_atom.Bonded_get_name(self)
1856 def clear_caches(self):
1857 """clear_caches(Bonded self)"""
1858 return _IMP_atom.Bonded_clear_caches(self)
1861 def set_name(self, a0):
1862 """set_name(Bonded self, std::string a0)"""
1863 return _IMP_atom.Bonded_set_name(self, a0)
1867 """set_check_level(Bonded self, IMP::CheckLevel a0)"""
1868 return _IMP_atom.Bonded_set_check_level(self, a0)
1871 def add_to_derivative(self, a0, a1, a2):
1872 """add_to_derivative(Bonded self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
1873 return _IMP_atom.Bonded_add_to_derivative(self, a0, a1, a2)
1876 def set_is_optimized(self, a0, a1):
1877 """set_is_optimized(Bonded self, FloatKey a0, bool a1)"""
1878 return _IMP_atom.Bonded_set_is_optimized(self, a0, a1)
1881 def get_is_optimized(self, a0):
1882 """get_is_optimized(Bonded self, FloatKey a0) -> bool"""
1883 return _IMP_atom.Bonded_get_is_optimized(self, a0)
1887 """get_check_level(Bonded self) -> IMP::CheckLevel"""
1888 return _IMP_atom.Bonded_get_check_level(self)
1891 def __eq__(self, *args):
1893 __eq__(Bonded self, Bonded o) -> bool
1894 __eq__(Bonded self, Particle d) -> bool
1896 return _IMP_atom.Bonded___eq__(self, *args)
1899 def __ne__(self, *args):
1901 __ne__(Bonded self, Bonded o) -> bool
1902 __ne__(Bonded self, Particle d) -> bool
1904 return _IMP_atom.Bonded___ne__(self, *args)
1907 def __le__(self, *args):
1909 __le__(Bonded self, Bonded o) -> bool
1910 __le__(Bonded self, Particle d) -> bool
1912 return _IMP_atom.Bonded___le__(self, *args)
1915 def __lt__(self, *args):
1917 __lt__(Bonded self, Bonded o) -> bool
1918 __lt__(Bonded self, Particle d) -> bool
1920 return _IMP_atom.Bonded___lt__(self, *args)
1923 def __ge__(self, *args):
1925 __ge__(Bonded self, Bonded o) -> bool
1926 __ge__(Bonded self, Particle d) -> bool
1928 return _IMP_atom.Bonded___ge__(self, *args)
1931 def __gt__(self, *args):
1933 __gt__(Bonded self, Bonded o) -> bool
1934 __gt__(Bonded self, Particle d) -> bool
1936 return _IMP_atom.Bonded___gt__(self, *args)
1940 """__hash__(Bonded self) -> std::size_t"""
1941 return _IMP_atom.Bonded___hash__(self)
1945 """__str__(Bonded self) -> std::string"""
1946 return _IMP_atom.Bonded___str__(self)
1950 """__repr__(Bonded self) -> std::string"""
1951 return _IMP_atom.Bonded___repr__(self)
1953 __swig_destroy__ = _IMP_atom.delete_Bonded
1954 __del__ =
lambda self:
None
1955 Bonded_swigregister = _IMP_atom.Bonded_swigregister
1956 Bonded_swigregister(Bonded)
1958 def Bonded_setup_particle(*args):
1960 setup_particle(Model m, ParticleIndex pi) -> Bonded
1961 Bonded_setup_particle(_ParticleAdaptor decorator) -> Bonded
1963 return _IMP_atom.Bonded_setup_particle(*args)
1965 def Bonded_get_is_setup(*args):
1967 get_is_setup(_ParticleAdaptor p) -> bool
1968 Bonded_get_is_setup(Model m, ParticleIndex pi) -> bool
1970 return _IMP_atom.Bonded_get_is_setup(*args)
1975 create_custom_bond(Bonded a, Bonded b, IMP::Float length, IMP::Float stiffness=-1) -> Bond
1976 create_custom_bond(Bonded a, Bonded b, IMP::Float length) -> Bond
1978 return _IMP_atom.create_custom_bond(a, b, length, stiffness)
1982 create_bond(Bonded a, Bonded b, IMP::Int t) -> Bond
1983 create_bond(Bonded a, Bonded b, Bond o) -> Bond
1985 return _IMP_atom.create_bond(*args)
1988 """destroy_bond(Bond b)"""
1989 return _IMP_atom.destroy_bond(b)
1992 """get_bond(Bonded a, Bonded b) -> Bond"""
1993 return _IMP_atom.get_bond(a, b)
1995 """Proxy of C++ IMP::atom::BondGeometry class"""
1996 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
1998 def __init__(self, *args):
2000 __init__(IMP::atom::BondGeometry self, Particle p) -> BondGeometry
2001 __init__(IMP::atom::BondGeometry self, Bond d) -> BondGeometry
2003 this = _IMP_atom.new_BondGeometry(*args)
2005 self.this.append(this)
2009 def get_version_info(self):
2010 """get_version_info(BondGeometry self) -> VersionInfo"""
2011 return _IMP_atom.BondGeometry_get_version_info(self)
2015 """__str__(BondGeometry self) -> std::string"""
2016 return _IMP_atom.BondGeometry___str__(self)
2020 """__repr__(BondGeometry self) -> std::string"""
2021 return _IMP_atom.BondGeometry___repr__(self)
2026 return _object_cast_to_BondGeometry(o)
2028 BondGeometry_swigregister = _IMP_atom.BondGeometry_swigregister
2029 BondGeometry_swigregister(BondGeometry)
2032 """Proxy of C++ IMP::atom::BondsGeometry class"""
2033 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2035 def __init__(self, sc):
2036 """__init__(IMP::atom::BondsGeometry self, SingletonContainer sc) -> BondsGeometry"""
2037 this = _IMP_atom.new_BondsGeometry(sc)
2039 self.this.append(this)
2043 def get_version_info(self):
2044 """get_version_info(BondsGeometry self) -> VersionInfo"""
2045 return _IMP_atom.BondsGeometry_get_version_info(self)
2049 """__str__(BondsGeometry self) -> std::string"""
2050 return _IMP_atom.BondsGeometry___str__(self)
2054 """__repr__(BondsGeometry self) -> std::string"""
2055 return _IMP_atom.BondsGeometry___repr__(self)
2060 return _object_cast_to_BondsGeometry(o)
2062 BondsGeometry_swigregister = _IMP_atom.BondsGeometry_swigregister
2063 BondsGeometry_swigregister(BondsGeometry)
2066 """Proxy of C++ IMP::atom::Hierarchy class"""
2067 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2069 def __init__(self, *args):
2071 __init__(IMP::atom::Hierarchy self, Model m, ParticleIndex pi) -> Hierarchy
2072 __init__(IMP::atom::Hierarchy self, _ParticleAdaptor pi) -> Hierarchy
2073 __init__(IMP::atom::Hierarchy self) -> Hierarchy
2074 __init__(IMP::atom::Hierarchy self, Hierarchy h) -> Hierarchy
2076 this = _IMP_atom.new_Hierarchy(*args)
2078 self.this.append(this)
2082 def setup_particle(*args):
2084 setup_particle(Particle p, _ParticleIndexesAdaptor children) -> Hierarchy
2085 setup_particle(Particle p) -> Hierarchy
2086 setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor children) -> Hierarchy
2087 setup_particle(Model m, ParticleIndex pi) -> Hierarchy
2089 return _IMP_atom.Hierarchy_setup_particle(*args)
2091 setup_particle = staticmethod(setup_particle)
2093 def get_is_setup(*args):
2095 get_is_setup(Particle p) -> bool
2096 get_is_setup(Model m, ParticleIndex p) -> bool
2098 return _IMP_atom.Hierarchy_get_is_setup(*args)
2100 get_is_setup = staticmethod(get_is_setup)
2102 def get_is_valid(self, print_info=False):
2104 get_is_valid(Hierarchy self, bool print_info=False) -> bool
2105 get_is_valid(Hierarchy self) -> bool
2107 return _IMP_atom.Hierarchy_get_is_valid(self, print_info)
2110 def add_child(self, o):
2111 """add_child(Hierarchy self, Hierarchy o)"""
2112 return _IMP_atom.Hierarchy_add_child(self, o)
2115 def get_child(self, i):
2116 """get_child(Hierarchy self, unsigned int i) -> Hierarchy"""
2117 return _IMP_atom.Hierarchy_get_child(self, i)
2120 def get_children(self):
2121 """get_children(Hierarchy self) -> IMP::atom::Hierarchies"""
2122 return _IMP_atom.Hierarchy_get_children(self)
2125 def get_parent(self):
2126 """get_parent(Hierarchy self) -> Hierarchy"""
2127 return _IMP_atom.Hierarchy_get_parent(self)
2131 """get_traits() -> HierarchyTraits"""
2132 return _IMP_atom.Hierarchy_get_traits()
2134 get_traits = staticmethod(get_traits)
2136 def show(self, *args):
2138 show(Hierarchy self, _ostream out, std::string delimiter)
2139 show(Hierarchy self, _ostream out)
2140 show(Hierarchy self)
2142 return _IMP_atom.Hierarchy_show(self, *args)
2145 def add_attribute(self, *args):
2147 add_attribute(Hierarchy self, FloatKey k, IMP::Float v, bool opt)
2148 add_attribute(Hierarchy self, FloatKey a0, IMP::Float a1)
2149 add_attribute(Hierarchy self, IntKey a0, IMP::Int a1)
2150 add_attribute(Hierarchy self, FloatsKey a0, IMP::Floats a1)
2151 add_attribute(Hierarchy self, IntsKey a0, IMP::Ints a1)
2152 add_attribute(Hierarchy self, StringKey a0, IMP::String a1)
2153 add_attribute(Hierarchy self, ParticleIndexKey a0, Particle a1)
2154 add_attribute(Hierarchy self, ObjectKey a0, Object a1)
2156 return _IMP_atom.Hierarchy_add_attribute(self, *args)
2159 def get_value(self, *args):
2161 get_value(Hierarchy self, FloatKey a0) -> IMP::Float
2162 get_value(Hierarchy self, IntKey a0) -> IMP::Int
2163 get_value(Hierarchy self, FloatsKey a0) -> IMP::Floats
2164 get_value(Hierarchy self, IntsKey a0) -> IMP::Ints
2165 get_value(Hierarchy self, StringKey a0) -> IMP::String
2166 get_value(Hierarchy self, ParticleIndexKey a0) -> Particle
2167 get_value(Hierarchy self, ObjectKey a0) -> Object
2169 return _IMP_atom.Hierarchy_get_value(self, *args)
2172 def set_value(self, *args):
2174 set_value(Hierarchy self, FloatKey a0, IMP::Float a1)
2175 set_value(Hierarchy self, IntKey a0, IMP::Int a1)
2176 set_value(Hierarchy self, FloatsKey a0, IMP::Floats a1)
2177 set_value(Hierarchy self, IntsKey a0, IMP::Ints a1)
2178 set_value(Hierarchy self, StringKey a0, IMP::String a1)
2179 set_value(Hierarchy self, ParticleIndexKey a0, Particle a1)
2180 set_value(Hierarchy self, ObjectKey a0, Object a1)
2182 return _IMP_atom.Hierarchy_set_value(self, *args)
2185 def remove_attribute(self, *args):
2187 remove_attribute(Hierarchy self, FloatKey a0)
2188 remove_attribute(Hierarchy self, IntKey a0)
2189 remove_attribute(Hierarchy self, FloatsKey a0)
2190 remove_attribute(Hierarchy self, IntsKey a0)
2191 remove_attribute(Hierarchy self, StringKey a0)
2192 remove_attribute(Hierarchy self, ParticleIndexKey a0)
2193 remove_attribute(Hierarchy self, ObjectKey a0)
2195 return _IMP_atom.Hierarchy_remove_attribute(self, *args)
2198 def has_attribute(self, *args):
2200 has_attribute(Hierarchy self, FloatKey a0) -> bool
2201 has_attribute(Hierarchy self, IntKey a0) -> bool
2202 has_attribute(Hierarchy self, FloatsKey a0) -> bool
2203 has_attribute(Hierarchy self, IntsKey a0) -> bool
2204 has_attribute(Hierarchy self, StringKey a0) -> bool
2205 has_attribute(Hierarchy self, ParticleIndexKey a0) -> bool
2206 has_attribute(Hierarchy self, ObjectKey a0) -> bool
2208 return _IMP_atom.Hierarchy_has_attribute(self, *args)
2211 def get_derivative(self, a0):
2212 """get_derivative(Hierarchy self, FloatKey a0) -> double"""
2213 return _IMP_atom.Hierarchy_get_derivative(self, a0)
2217 """get_name(Hierarchy self) -> std::string"""
2218 return _IMP_atom.Hierarchy_get_name(self)
2221 def clear_caches(self):
2222 """clear_caches(Hierarchy self)"""
2223 return _IMP_atom.Hierarchy_clear_caches(self)
2226 def set_name(self, a0):
2227 """set_name(Hierarchy self, std::string a0)"""
2228 return _IMP_atom.Hierarchy_set_name(self, a0)
2232 """set_check_level(Hierarchy self, IMP::CheckLevel a0)"""
2233 return _IMP_atom.Hierarchy_set_check_level(self, a0)
2236 def add_to_derivative(self, a0, a1, a2):
2237 """add_to_derivative(Hierarchy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2238 return _IMP_atom.Hierarchy_add_to_derivative(self, a0, a1, a2)
2241 def set_is_optimized(self, a0, a1):
2242 """set_is_optimized(Hierarchy self, FloatKey a0, bool a1)"""
2243 return _IMP_atom.Hierarchy_set_is_optimized(self, a0, a1)
2246 def get_is_optimized(self, a0):
2247 """get_is_optimized(Hierarchy self, FloatKey a0) -> bool"""
2248 return _IMP_atom.Hierarchy_get_is_optimized(self, a0)
2252 """get_check_level(Hierarchy self) -> IMP::CheckLevel"""
2253 return _IMP_atom.Hierarchy_get_check_level(self)
2256 def __eq__(self, *args):
2258 __eq__(Hierarchy self, Hierarchy o) -> bool
2259 __eq__(Hierarchy self, Particle d) -> bool
2261 return _IMP_atom.Hierarchy___eq__(self, *args)
2264 def __ne__(self, *args):
2266 __ne__(Hierarchy self, Hierarchy o) -> bool
2267 __ne__(Hierarchy self, Particle d) -> bool
2269 return _IMP_atom.Hierarchy___ne__(self, *args)
2272 def __le__(self, *args):
2274 __le__(Hierarchy self, Hierarchy o) -> bool
2275 __le__(Hierarchy self, Particle d) -> bool
2277 return _IMP_atom.Hierarchy___le__(self, *args)
2280 def __lt__(self, *args):
2282 __lt__(Hierarchy self, Hierarchy o) -> bool
2283 __lt__(Hierarchy self, Particle d) -> bool
2285 return _IMP_atom.Hierarchy___lt__(self, *args)
2288 def __ge__(self, *args):
2290 __ge__(Hierarchy self, Hierarchy o) -> bool
2291 __ge__(Hierarchy self, Particle d) -> bool
2293 return _IMP_atom.Hierarchy___ge__(self, *args)
2296 def __gt__(self, *args):
2298 __gt__(Hierarchy self, Hierarchy o) -> bool
2299 __gt__(Hierarchy self, Particle d) -> bool
2301 return _IMP_atom.Hierarchy___gt__(self, *args)
2305 """__hash__(Hierarchy self) -> std::size_t"""
2306 return _IMP_atom.Hierarchy___hash__(self)
2310 """__str__(Hierarchy self) -> std::string"""
2311 return _IMP_atom.Hierarchy___str__(self)
2315 """__repr__(Hierarchy self) -> std::string"""
2316 return _IMP_atom.Hierarchy___repr__(self)
2318 __swig_destroy__ = _IMP_atom.delete_Hierarchy
2319 __del__ =
lambda self:
None
2320 Hierarchy_swigregister = _IMP_atom.Hierarchy_swigregister
2321 Hierarchy_swigregister(Hierarchy)
2323 def Hierarchy_setup_particle(*args):
2325 setup_particle(Particle p, _ParticleIndexesAdaptor children) -> Hierarchy
2326 setup_particle(Particle p) -> Hierarchy
2327 setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor children) -> Hierarchy
2328 Hierarchy_setup_particle(Model m, ParticleIndex pi) -> Hierarchy
2330 return _IMP_atom.Hierarchy_setup_particle(*args)
2332 def Hierarchy_get_is_setup(*args):
2334 get_is_setup(Particle p) -> bool
2335 Hierarchy_get_is_setup(Model m, ParticleIndex p) -> bool
2337 return _IMP_atom.Hierarchy_get_is_setup(*args)
2339 def Hierarchy_get_traits():
2340 """Hierarchy_get_traits() -> HierarchyTraits"""
2341 return _IMP_atom.Hierarchy_get_traits()
2344 _IMP_atom.ATOM_TYPE_swigconstant(_IMP_atom)
2345 ATOM_TYPE = _IMP_atom.ATOM_TYPE
2347 _IMP_atom.RESIDUE_TYPE_swigconstant(_IMP_atom)
2348 RESIDUE_TYPE = _IMP_atom.RESIDUE_TYPE
2350 _IMP_atom.CHAIN_TYPE_swigconstant(_IMP_atom)
2351 CHAIN_TYPE = _IMP_atom.CHAIN_TYPE
2353 _IMP_atom.MOLECULE_TYPE_swigconstant(_IMP_atom)
2354 MOLECULE_TYPE = _IMP_atom.MOLECULE_TYPE
2356 _IMP_atom.DOMAIN_TYPE_swigconstant(_IMP_atom)
2357 DOMAIN_TYPE = _IMP_atom.DOMAIN_TYPE
2359 _IMP_atom.FRAGMENT_TYPE_swigconstant(_IMP_atom)
2360 FRAGMENT_TYPE = _IMP_atom.FRAGMENT_TYPE
2362 _IMP_atom.XYZ_TYPE_swigconstant(_IMP_atom)
2363 XYZ_TYPE = _IMP_atom.XYZ_TYPE
2365 _IMP_atom.XYZR_TYPE_swigconstant(_IMP_atom)
2366 XYZR_TYPE = _IMP_atom.XYZR_TYPE
2368 _IMP_atom.MASS_TYPE_swigconstant(_IMP_atom)
2369 MASS_TYPE = _IMP_atom.MASS_TYPE
2371 _IMP_atom.STATE_TYPE_swigconstant(_IMP_atom)
2372 STATE_TYPE = _IMP_atom.STATE_TYPE
2374 def get_by_type(mhd, t):
2375 """get_by_type(Hierarchy mhd, IMP::atom::GetByType t) -> IMP::atom::Hierarchies"""
2376 return _IMP_atom.get_by_type(mhd, t)
2378 def create_fragment(ps):
2379 """create_fragment(IMP::atom::Hierarchies const & ps) -> Hierarchy"""
2380 return _IMP_atom.create_fragment(ps)
2382 def get_internal_bonds(mhd):
2383 """get_internal_bonds(Hierarchy mhd) -> IMP::atom::Bonds"""
2384 return _IMP_atom.get_internal_bonds(mhd)
2387 """get_root(Hierarchy h) -> Hierarchy"""
2388 return _IMP_atom.get_root(h)
2392 show(Hierarchy h, _ostream out)
2395 return _IMP_atom.show(*args)
2399 create_rigid_body(IMP::atom::Hierarchies const & h, std::string name) -> RigidBody
2400 create_rigid_body(IMP::atom::Hierarchies const & h) -> RigidBody
2401 create_rigid_body(Hierarchy h) -> RigidBody
2403 return _IMP_atom.create_rigid_body(*args)
2406 """create_compatible_rigid_body(Hierarchy h, Hierarchy reference) -> RigidBody"""
2407 return _IMP_atom.create_compatible_rigid_body(h, reference)
2409 def get_is_heterogen(h):
2410 """get_is_heterogen(Hierarchy h) -> bool"""
2411 return _IMP_atom.get_is_heterogen(h)
2414 """create_clone(Hierarchy d) -> Hierarchy"""
2415 return _IMP_atom.create_clone(d)
2417 def create_clone_one(d):
2418 """create_clone_one(Hierarchy d) -> Hierarchy"""
2419 return _IMP_atom.create_clone_one(d)
2422 """destroy(Hierarchy d)"""
2423 return _IMP_atom.destroy(d)
2425 def get_bounding_box(h):
2426 """get_bounding_box(Hierarchy h) -> BoundingBox3D"""
2427 return _IMP_atom.get_bounding_box(h)
2429 def get_bounding_sphere(h):
2430 """get_bounding_sphere(Hierarchy h) -> Sphere3D"""
2431 return _IMP_atom.get_bounding_sphere(h)
2433 """Proxy of C++ IMP::atom::Angle class"""
2434 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2436 def __init__(self, *args):
2438 __init__(IMP::atom::Angle self) -> Angle
2439 __init__(IMP::atom::Angle self, Model m, ParticleIndex id) -> Angle
2440 __init__(IMP::atom::Angle self, _ParticleAdaptor d) -> Angle
2442 this = _IMP_atom.new_Angle(*args)
2444 self.this.append(this)
2448 def show(self, *args):
2450 show(Angle self, _ostream out)
2453 return _IMP_atom.Angle_show(self, *args)
2456 def setup_particle(*args):
2458 setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c) -> Angle
2459 setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c) -> Angle
2461 return _IMP_atom.Angle_setup_particle(*args)
2463 setup_particle = staticmethod(setup_particle)
2465 def get_is_setup(*args):
2467 get_is_setup(_ParticleAdaptor p) -> bool
2468 get_is_setup(Model m, ParticleIndex pi) -> bool
2470 return _IMP_atom.Angle_get_is_setup(*args)
2472 get_is_setup = staticmethod(get_is_setup)
2474 def get_particle(self, *args):
2476 get_particle(Angle self) -> Particle
2477 get_particle(Angle self, unsigned int i) -> Particle
2479 return _IMP_atom.Angle_get_particle(self, *args)
2482 def get_ideal(self):
2483 """get_ideal(Angle self) -> IMP::Float"""
2484 return _IMP_atom.Angle_get_ideal(self)
2487 def set_ideal(self, t):
2488 """set_ideal(Angle self, IMP::Float t)"""
2489 return _IMP_atom.Angle_set_ideal(self, t)
2492 def get_stiffness(self):
2493 """get_stiffness(Angle self) -> IMP::Float"""
2494 return _IMP_atom.Angle_get_stiffness(self)
2497 def set_stiffness(self, t):
2498 """set_stiffness(Angle self, IMP::Float t)"""
2499 return _IMP_atom.Angle_set_stiffness(self, t)
2502 def get_particle_key(i):
2503 """get_particle_key(unsigned int i) -> ParticleIndexKey"""
2504 return _IMP_atom.Angle_get_particle_key(i)
2506 get_particle_key = staticmethod(get_particle_key)
2508 def get_ideal_key():
2509 """get_ideal_key() -> FloatKey"""
2510 return _IMP_atom.Angle_get_ideal_key()
2512 get_ideal_key = staticmethod(get_ideal_key)
2514 def get_stiffness_key():
2515 """get_stiffness_key() -> FloatKey"""
2516 return _IMP_atom.Angle_get_stiffness_key()
2518 get_stiffness_key = staticmethod(get_stiffness_key)
2520 def add_attribute(self, *args):
2522 add_attribute(Angle self, FloatKey k, IMP::Float v, bool opt)
2523 add_attribute(Angle self, FloatKey a0, IMP::Float a1)
2524 add_attribute(Angle self, IntKey a0, IMP::Int a1)
2525 add_attribute(Angle self, FloatsKey a0, IMP::Floats a1)
2526 add_attribute(Angle self, IntsKey a0, IMP::Ints a1)
2527 add_attribute(Angle self, StringKey a0, IMP::String a1)
2528 add_attribute(Angle self, ParticleIndexKey a0, Particle a1)
2529 add_attribute(Angle self, ObjectKey a0, Object a1)
2531 return _IMP_atom.Angle_add_attribute(self, *args)
2534 def get_value(self, *args):
2536 get_value(Angle self, FloatKey a0) -> IMP::Float
2537 get_value(Angle self, IntKey a0) -> IMP::Int
2538 get_value(Angle self, FloatsKey a0) -> IMP::Floats
2539 get_value(Angle self, IntsKey a0) -> IMP::Ints
2540 get_value(Angle self, StringKey a0) -> IMP::String
2541 get_value(Angle self, ParticleIndexKey a0) -> Particle
2542 get_value(Angle self, ObjectKey a0) -> Object
2544 return _IMP_atom.Angle_get_value(self, *args)
2547 def set_value(self, *args):
2549 set_value(Angle self, FloatKey a0, IMP::Float a1)
2550 set_value(Angle self, IntKey a0, IMP::Int a1)
2551 set_value(Angle self, FloatsKey a0, IMP::Floats a1)
2552 set_value(Angle self, IntsKey a0, IMP::Ints a1)
2553 set_value(Angle self, StringKey a0, IMP::String a1)
2554 set_value(Angle self, ParticleIndexKey a0, Particle a1)
2555 set_value(Angle self, ObjectKey a0, Object a1)
2557 return _IMP_atom.Angle_set_value(self, *args)
2560 def remove_attribute(self, *args):
2562 remove_attribute(Angle self, FloatKey a0)
2563 remove_attribute(Angle self, IntKey a0)
2564 remove_attribute(Angle self, FloatsKey a0)
2565 remove_attribute(Angle self, IntsKey a0)
2566 remove_attribute(Angle self, StringKey a0)
2567 remove_attribute(Angle self, ParticleIndexKey a0)
2568 remove_attribute(Angle self, ObjectKey a0)
2570 return _IMP_atom.Angle_remove_attribute(self, *args)
2573 def has_attribute(self, *args):
2575 has_attribute(Angle self, FloatKey a0) -> bool
2576 has_attribute(Angle self, IntKey a0) -> bool
2577 has_attribute(Angle self, FloatsKey a0) -> bool
2578 has_attribute(Angle self, IntsKey a0) -> bool
2579 has_attribute(Angle self, StringKey a0) -> bool
2580 has_attribute(Angle self, ParticleIndexKey a0) -> bool
2581 has_attribute(Angle self, ObjectKey a0) -> bool
2583 return _IMP_atom.Angle_has_attribute(self, *args)
2586 def get_derivative(self, a0):
2587 """get_derivative(Angle self, FloatKey a0) -> double"""
2588 return _IMP_atom.Angle_get_derivative(self, a0)
2592 """get_name(Angle self) -> std::string"""
2593 return _IMP_atom.Angle_get_name(self)
2596 def clear_caches(self):
2597 """clear_caches(Angle self)"""
2598 return _IMP_atom.Angle_clear_caches(self)
2601 def set_name(self, a0):
2602 """set_name(Angle self, std::string a0)"""
2603 return _IMP_atom.Angle_set_name(self, a0)
2607 """set_check_level(Angle self, IMP::CheckLevel a0)"""
2608 return _IMP_atom.Angle_set_check_level(self, a0)
2611 def add_to_derivative(self, a0, a1, a2):
2612 """add_to_derivative(Angle self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2613 return _IMP_atom.Angle_add_to_derivative(self, a0, a1, a2)
2616 def set_is_optimized(self, a0, a1):
2617 """set_is_optimized(Angle self, FloatKey a0, bool a1)"""
2618 return _IMP_atom.Angle_set_is_optimized(self, a0, a1)
2621 def get_is_optimized(self, a0):
2622 """get_is_optimized(Angle self, FloatKey a0) -> bool"""
2623 return _IMP_atom.Angle_get_is_optimized(self, a0)
2627 """get_check_level(Angle self) -> IMP::CheckLevel"""
2628 return _IMP_atom.Angle_get_check_level(self)
2631 def __eq__(self, *args):
2633 __eq__(Angle self, Angle o) -> bool
2634 __eq__(Angle self, Particle d) -> bool
2636 return _IMP_atom.Angle___eq__(self, *args)
2639 def __ne__(self, *args):
2641 __ne__(Angle self, Angle o) -> bool
2642 __ne__(Angle self, Particle d) -> bool
2644 return _IMP_atom.Angle___ne__(self, *args)
2647 def __le__(self, *args):
2649 __le__(Angle self, Angle o) -> bool
2650 __le__(Angle self, Particle d) -> bool
2652 return _IMP_atom.Angle___le__(self, *args)
2655 def __lt__(self, *args):
2657 __lt__(Angle self, Angle o) -> bool
2658 __lt__(Angle self, Particle d) -> bool
2660 return _IMP_atom.Angle___lt__(self, *args)
2663 def __ge__(self, *args):
2665 __ge__(Angle self, Angle o) -> bool
2666 __ge__(Angle self, Particle d) -> bool
2668 return _IMP_atom.Angle___ge__(self, *args)
2671 def __gt__(self, *args):
2673 __gt__(Angle self, Angle o) -> bool
2674 __gt__(Angle self, Particle d) -> bool
2676 return _IMP_atom.Angle___gt__(self, *args)
2680 """__hash__(Angle self) -> std::size_t"""
2681 return _IMP_atom.Angle___hash__(self)
2685 """__str__(Angle self) -> std::string"""
2686 return _IMP_atom.Angle___str__(self)
2690 """__repr__(Angle self) -> std::string"""
2691 return _IMP_atom.Angle___repr__(self)
2693 __swig_destroy__ = _IMP_atom.delete_Angle
2694 __del__ =
lambda self:
None
2695 Angle_swigregister = _IMP_atom.Angle_swigregister
2696 Angle_swigregister(Angle)
2698 def Angle_setup_particle(*args):
2700 setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c) -> Angle
2701 Angle_setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c) -> Angle
2703 return _IMP_atom.Angle_setup_particle(*args)
2705 def Angle_get_is_setup(*args):
2707 get_is_setup(_ParticleAdaptor p) -> bool
2708 Angle_get_is_setup(Model m, ParticleIndex pi) -> bool
2710 return _IMP_atom.Angle_get_is_setup(*args)
2712 def Angle_get_particle_key(i):
2713 """Angle_get_particle_key(unsigned int i) -> ParticleIndexKey"""
2714 return _IMP_atom.Angle_get_particle_key(i)
2716 def Angle_get_ideal_key():
2717 """Angle_get_ideal_key() -> FloatKey"""
2718 return _IMP_atom.Angle_get_ideal_key()
2720 def Angle_get_stiffness_key():
2721 """Angle_get_stiffness_key() -> FloatKey"""
2722 return _IMP_atom.Angle_get_stiffness_key()
2725 """Proxy of C++ IMP::atom::Dihedral class"""
2726 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
2728 def __init__(self, *args):
2730 __init__(IMP::atom::Dihedral self) -> Dihedral
2731 __init__(IMP::atom::Dihedral self, Model m, ParticleIndex id) -> Dihedral
2732 __init__(IMP::atom::Dihedral self, _ParticleAdaptor d) -> Dihedral
2734 this = _IMP_atom.new_Dihedral(*args)
2736 self.this.append(this)
2740 def show(self, *args):
2742 show(Dihedral self, _ostream out)
2745 return _IMP_atom.Dihedral_show(self, *args)
2748 def setup_particle(*args):
2750 setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2751 setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
2753 return _IMP_atom.Dihedral_setup_particle(*args)
2755 setup_particle = staticmethod(setup_particle)
2757 def get_is_setup(*args):
2759 get_is_setup(_ParticleAdaptor p) -> bool
2760 get_is_setup(Model m, ParticleIndex pi) -> bool
2762 return _IMP_atom.Dihedral_get_is_setup(*args)
2764 get_is_setup = staticmethod(get_is_setup)
2766 def get_particle(self, *args):
2768 get_particle(Dihedral self) -> Particle
2769 get_particle(Dihedral self, unsigned int i) -> Particle
2771 return _IMP_atom.Dihedral_get_particle(self, *args)
2774 def get_ideal(self):
2775 """get_ideal(Dihedral self) -> IMP::Float"""
2776 return _IMP_atom.Dihedral_get_ideal(self)
2779 def set_ideal(self, t):
2780 """set_ideal(Dihedral self, IMP::Float t)"""
2781 return _IMP_atom.Dihedral_set_ideal(self, t)
2784 def get_multiplicity(self):
2785 """get_multiplicity(Dihedral self) -> IMP::Int"""
2786 return _IMP_atom.Dihedral_get_multiplicity(self)
2789 def set_multiplicity(self, t):
2790 """set_multiplicity(Dihedral self, IMP::Int t)"""
2791 return _IMP_atom.Dihedral_set_multiplicity(self, t)
2794 def get_stiffness(self):
2795 """get_stiffness(Dihedral self) -> IMP::Float"""
2796 return _IMP_atom.Dihedral_get_stiffness(self)
2799 def set_stiffness(self, t):
2800 """set_stiffness(Dihedral self, IMP::Float t)"""
2801 return _IMP_atom.Dihedral_set_stiffness(self, t)
2804 def get_particle_key(i):
2805 """get_particle_key(unsigned int i) -> ParticleIndexKey"""
2806 return _IMP_atom.Dihedral_get_particle_key(i)
2808 get_particle_key = staticmethod(get_particle_key)
2810 def get_ideal_key():
2811 """get_ideal_key() -> FloatKey"""
2812 return _IMP_atom.Dihedral_get_ideal_key()
2814 get_ideal_key = staticmethod(get_ideal_key)
2816 def get_multiplicity_key():
2817 """get_multiplicity_key() -> IntKey"""
2818 return _IMP_atom.Dihedral_get_multiplicity_key()
2820 get_multiplicity_key = staticmethod(get_multiplicity_key)
2822 def get_stiffness_key():
2823 """get_stiffness_key() -> FloatKey"""
2824 return _IMP_atom.Dihedral_get_stiffness_key()
2826 get_stiffness_key = staticmethod(get_stiffness_key)
2828 def add_attribute(self, *args):
2830 add_attribute(Dihedral self, FloatKey k, IMP::Float v, bool opt)
2831 add_attribute(Dihedral self, FloatKey a0, IMP::Float a1)
2832 add_attribute(Dihedral self, IntKey a0, IMP::Int a1)
2833 add_attribute(Dihedral self, FloatsKey a0, IMP::Floats a1)
2834 add_attribute(Dihedral self, IntsKey a0, IMP::Ints a1)
2835 add_attribute(Dihedral self, StringKey a0, IMP::String a1)
2836 add_attribute(Dihedral self, ParticleIndexKey a0, Particle a1)
2837 add_attribute(Dihedral self, ObjectKey a0, Object a1)
2839 return _IMP_atom.Dihedral_add_attribute(self, *args)
2842 def get_value(self, *args):
2844 get_value(Dihedral self, FloatKey a0) -> IMP::Float
2845 get_value(Dihedral self, IntKey a0) -> IMP::Int
2846 get_value(Dihedral self, FloatsKey a0) -> IMP::Floats
2847 get_value(Dihedral self, IntsKey a0) -> IMP::Ints
2848 get_value(Dihedral self, StringKey a0) -> IMP::String
2849 get_value(Dihedral self, ParticleIndexKey a0) -> Particle
2850 get_value(Dihedral self, ObjectKey a0) -> Object
2852 return _IMP_atom.Dihedral_get_value(self, *args)
2855 def set_value(self, *args):
2857 set_value(Dihedral self, FloatKey a0, IMP::Float a1)
2858 set_value(Dihedral self, IntKey a0, IMP::Int a1)
2859 set_value(Dihedral self, FloatsKey a0, IMP::Floats a1)
2860 set_value(Dihedral self, IntsKey a0, IMP::Ints a1)
2861 set_value(Dihedral self, StringKey a0, IMP::String a1)
2862 set_value(Dihedral self, ParticleIndexKey a0, Particle a1)
2863 set_value(Dihedral self, ObjectKey a0, Object a1)
2865 return _IMP_atom.Dihedral_set_value(self, *args)
2868 def remove_attribute(self, *args):
2870 remove_attribute(Dihedral self, FloatKey a0)
2871 remove_attribute(Dihedral self, IntKey a0)
2872 remove_attribute(Dihedral self, FloatsKey a0)
2873 remove_attribute(Dihedral self, IntsKey a0)
2874 remove_attribute(Dihedral self, StringKey a0)
2875 remove_attribute(Dihedral self, ParticleIndexKey a0)
2876 remove_attribute(Dihedral self, ObjectKey a0)
2878 return _IMP_atom.Dihedral_remove_attribute(self, *args)
2881 def has_attribute(self, *args):
2883 has_attribute(Dihedral self, FloatKey a0) -> bool
2884 has_attribute(Dihedral self, IntKey a0) -> bool
2885 has_attribute(Dihedral self, FloatsKey a0) -> bool
2886 has_attribute(Dihedral self, IntsKey a0) -> bool
2887 has_attribute(Dihedral self, StringKey a0) -> bool
2888 has_attribute(Dihedral self, ParticleIndexKey a0) -> bool
2889 has_attribute(Dihedral self, ObjectKey a0) -> bool
2891 return _IMP_atom.Dihedral_has_attribute(self, *args)
2894 def get_derivative(self, a0):
2895 """get_derivative(Dihedral self, FloatKey a0) -> double"""
2896 return _IMP_atom.Dihedral_get_derivative(self, a0)
2900 """get_name(Dihedral self) -> std::string"""
2901 return _IMP_atom.Dihedral_get_name(self)
2904 def clear_caches(self):
2905 """clear_caches(Dihedral self)"""
2906 return _IMP_atom.Dihedral_clear_caches(self)
2909 def set_name(self, a0):
2910 """set_name(Dihedral self, std::string a0)"""
2911 return _IMP_atom.Dihedral_set_name(self, a0)
2915 """set_check_level(Dihedral self, IMP::CheckLevel a0)"""
2916 return _IMP_atom.Dihedral_set_check_level(self, a0)
2919 def add_to_derivative(self, a0, a1, a2):
2920 """add_to_derivative(Dihedral self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
2921 return _IMP_atom.Dihedral_add_to_derivative(self, a0, a1, a2)
2924 def set_is_optimized(self, a0, a1):
2925 """set_is_optimized(Dihedral self, FloatKey a0, bool a1)"""
2926 return _IMP_atom.Dihedral_set_is_optimized(self, a0, a1)
2929 def get_is_optimized(self, a0):
2930 """get_is_optimized(Dihedral self, FloatKey a0) -> bool"""
2931 return _IMP_atom.Dihedral_get_is_optimized(self, a0)
2935 """get_check_level(Dihedral self) -> IMP::CheckLevel"""
2936 return _IMP_atom.Dihedral_get_check_level(self)
2939 def __eq__(self, *args):
2941 __eq__(Dihedral self, Dihedral o) -> bool
2942 __eq__(Dihedral self, Particle d) -> bool
2944 return _IMP_atom.Dihedral___eq__(self, *args)
2947 def __ne__(self, *args):
2949 __ne__(Dihedral self, Dihedral o) -> bool
2950 __ne__(Dihedral self, Particle d) -> bool
2952 return _IMP_atom.Dihedral___ne__(self, *args)
2955 def __le__(self, *args):
2957 __le__(Dihedral self, Dihedral o) -> bool
2958 __le__(Dihedral self, Particle d) -> bool
2960 return _IMP_atom.Dihedral___le__(self, *args)
2963 def __lt__(self, *args):
2965 __lt__(Dihedral self, Dihedral o) -> bool
2966 __lt__(Dihedral self, Particle d) -> bool
2968 return _IMP_atom.Dihedral___lt__(self, *args)
2971 def __ge__(self, *args):
2973 __ge__(Dihedral self, Dihedral o) -> bool
2974 __ge__(Dihedral self, Particle d) -> bool
2976 return _IMP_atom.Dihedral___ge__(self, *args)
2979 def __gt__(self, *args):
2981 __gt__(Dihedral self, Dihedral o) -> bool
2982 __gt__(Dihedral self, Particle d) -> bool
2984 return _IMP_atom.Dihedral___gt__(self, *args)
2988 """__hash__(Dihedral self) -> std::size_t"""
2989 return _IMP_atom.Dihedral___hash__(self)
2993 """__str__(Dihedral self) -> std::string"""
2994 return _IMP_atom.Dihedral___str__(self)
2998 """__repr__(Dihedral self) -> std::string"""
2999 return _IMP_atom.Dihedral___repr__(self)
3001 __swig_destroy__ = _IMP_atom.delete_Dihedral
3002 __del__ =
lambda self:
None
3003 Dihedral_swigregister = _IMP_atom.Dihedral_swigregister
3004 Dihedral_swigregister(Dihedral)
3006 def Dihedral_setup_particle(*args):
3008 setup_particle(Model m, ParticleIndex pi, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
3009 Dihedral_setup_particle(_ParticleAdaptor decorator, XYZ a, XYZ b, XYZ c, XYZ d) -> Dihedral
3011 return _IMP_atom.Dihedral_setup_particle(*args)
3013 def Dihedral_get_is_setup(*args):
3015 get_is_setup(_ParticleAdaptor p) -> bool
3016 Dihedral_get_is_setup(Model m, ParticleIndex pi) -> bool
3018 return _IMP_atom.Dihedral_get_is_setup(*args)
3020 def Dihedral_get_particle_key(i):
3021 """Dihedral_get_particle_key(unsigned int i) -> ParticleIndexKey"""
3022 return _IMP_atom.Dihedral_get_particle_key(i)
3024 def Dihedral_get_ideal_key():
3025 """Dihedral_get_ideal_key() -> FloatKey"""
3026 return _IMP_atom.Dihedral_get_ideal_key()
3028 def Dihedral_get_multiplicity_key():
3029 """Dihedral_get_multiplicity_key() -> IntKey"""
3030 return _IMP_atom.Dihedral_get_multiplicity_key()
3032 def Dihedral_get_stiffness_key():
3033 """Dihedral_get_stiffness_key() -> FloatKey"""
3034 return _IMP_atom.Dihedral_get_stiffness_key()
3037 """Proxy of C++ IMP::atom::SmoothingFunction class"""
3038 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3040 def __init__(self, *args, **kwargs):
3041 raise AttributeError(
"No constructor defined - class is abstract")
3043 def __call__(self, *args):
3045 __call__(SmoothingFunction self, double score, double distance) -> double
3046 __call__(SmoothingFunction self, double score, double deriv, double distance) -> IMP::DerivativePair
3048 return _IMP_atom.SmoothingFunction___call__(self, *args)
3050 __swig_destroy__ = _IMP_atom.delete_SmoothingFunction
3051 __del__ =
lambda self:
None
3054 """__str__(SmoothingFunction self) -> std::string"""
3055 return _IMP_atom.SmoothingFunction___str__(self)
3059 """__repr__(SmoothingFunction self) -> std::string"""
3060 return _IMP_atom.SmoothingFunction___repr__(self)
3065 return _object_cast_to_SmoothingFunction(o)
3067 SmoothingFunction_swigregister = _IMP_atom.SmoothingFunction_swigregister
3068 SmoothingFunction_swigregister(SmoothingFunction)
3070 class ForceSwitch(SmoothingFunction):
3071 """Proxy of C++ IMP::atom::ForceSwitch class"""
3072 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3074 def __init__(self, min_distance, max_distance):
3075 """__init__(IMP::atom::ForceSwitch self, double min_distance, double max_distance) -> ForceSwitch"""
3076 this = _IMP_atom.new_ForceSwitch(min_distance, max_distance)
3078 self.this.append(this)
3082 def __call__(self, *args):
3084 __call__(ForceSwitch self, double score, double distance) -> double
3085 __call__(ForceSwitch self, double score, double deriv, double distance) -> IMP::DerivativePair
3087 return _IMP_atom.ForceSwitch___call__(self, *args)
3090 def get_version_info(self):
3091 """get_version_info(ForceSwitch self) -> VersionInfo"""
3092 return _IMP_atom.ForceSwitch_get_version_info(self)
3096 """__str__(ForceSwitch self) -> std::string"""
3097 return _IMP_atom.ForceSwitch___str__(self)
3101 """__repr__(ForceSwitch self) -> std::string"""
3102 return _IMP_atom.ForceSwitch___repr__(self)
3107 return _object_cast_to_ForceSwitch(o)
3109 ForceSwitch_swigregister = _IMP_atom.ForceSwitch_swigregister
3110 ForceSwitch_swigregister(ForceSwitch)
3113 """Proxy of C++ IMP::atom::AngleSingletonScore class"""
3114 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3116 def __init__(self, f):
3117 """__init__(IMP::atom::AngleSingletonScore self, UnaryFunction f) -> AngleSingletonScore"""
3118 this = _IMP_atom.new_AngleSingletonScore(f)
3120 self.this.append(this)
3124 def do_get_inputs(self, m, pis):
3125 """do_get_inputs(AngleSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3126 return _IMP_atom.AngleSingletonScore_do_get_inputs(self, m, pis)
3129 def get_version_info(self):
3130 """get_version_info(AngleSingletonScore self) -> VersionInfo"""
3131 return _IMP_atom.AngleSingletonScore_get_version_info(self)
3135 """__str__(AngleSingletonScore self) -> std::string"""
3136 return _IMP_atom.AngleSingletonScore___str__(self)
3140 """__repr__(AngleSingletonScore self) -> std::string"""
3141 return _IMP_atom.AngleSingletonScore___repr__(self)
3146 return _object_cast_to_AngleSingletonScore(o)
3148 AngleSingletonScore_swigregister = _IMP_atom.AngleSingletonScore_swigregister
3149 AngleSingletonScore_swigregister(AngleSingletonScore)
3152 """Proxy of C++ IMP::atom::BondEndpointsRefiner class"""
3153 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3156 """__init__(IMP::atom::BondEndpointsRefiner self) -> BondEndpointsRefiner"""
3157 this = _IMP_atom.new_BondEndpointsRefiner()
3159 self.this.append(this)
3163 def do_get_inputs(self, m, pis):
3164 """do_get_inputs(BondEndpointsRefiner self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3165 return _IMP_atom.BondEndpointsRefiner_do_get_inputs(self, m, pis)
3168 def get_version_info(self):
3169 """get_version_info(BondEndpointsRefiner self) -> VersionInfo"""
3170 return _IMP_atom.BondEndpointsRefiner_get_version_info(self)
3174 """__str__(BondEndpointsRefiner self) -> std::string"""
3175 return _IMP_atom.BondEndpointsRefiner___str__(self)
3179 """__repr__(BondEndpointsRefiner self) -> std::string"""
3180 return _IMP_atom.BondEndpointsRefiner___repr__(self)
3185 return _object_cast_to_BondEndpointsRefiner(o)
3187 BondEndpointsRefiner_swigregister = _IMP_atom.BondEndpointsRefiner_swigregister
3188 BondEndpointsRefiner_swigregister(BondEndpointsRefiner)
3191 """Proxy of C++ IMP::atom::BondPairContainer class"""
3192 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3194 def __init__(self, sc):
3195 """__init__(IMP::atom::BondPairContainer self, SingletonContainer sc) -> BondPairContainer"""
3196 this = _IMP_atom.new_BondPairContainer(sc)
3198 self.this.append(this)
3202 def do_get_inputs(self):
3203 """do_get_inputs(BondPairContainer self) -> IMP::ModelObjectsTemp"""
3204 return _IMP_atom.BondPairContainer_do_get_inputs(self)
3207 def do_apply(self, sm):
3208 """do_apply(BondPairContainer self, PairModifier sm)"""
3209 return _IMP_atom.BondPairContainer_do_apply(self, sm)
3212 def do_apply_moved(self, sm, moved_pis, reset_pis):
3213 """do_apply_moved(BondPairContainer self, PairModifier sm, IMP::ParticleIndexes const & moved_pis, IMP::ParticleIndexes const & reset_pis)"""
3214 return _IMP_atom.BondPairContainer_do_apply_moved(self, sm, moved_pis, reset_pis)
3217 def get_version_info(self):
3218 """get_version_info(BondPairContainer self) -> VersionInfo"""
3219 return _IMP_atom.BondPairContainer_get_version_info(self)
3223 """__str__(BondPairContainer self) -> std::string"""
3224 return _IMP_atom.BondPairContainer___str__(self)
3228 """__repr__(BondPairContainer self) -> std::string"""
3229 return _IMP_atom.BondPairContainer___repr__(self)
3234 return _object_cast_to_BondPairContainer(o)
3236 BondPairContainer_swigregister = _IMP_atom.BondPairContainer_swigregister
3237 BondPairContainer_swigregister(BondPairContainer)
3240 """Proxy of C++ IMP::atom::BondSingletonScore class"""
3241 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3243 def __init__(self, f):
3244 """__init__(IMP::atom::BondSingletonScore self, UnaryFunction f) -> BondSingletonScore"""
3245 this = _IMP_atom.new_BondSingletonScore(f)
3247 self.this.append(this)
3251 def get_unary_function(self):
3252 """get_unary_function(BondSingletonScore self) -> UnaryFunction"""
3253 return _IMP_atom.BondSingletonScore_get_unary_function(self)
3256 def do_get_inputs(self, m, pis):
3257 """do_get_inputs(BondSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3258 return _IMP_atom.BondSingletonScore_do_get_inputs(self, m, pis)
3261 def get_version_info(self):
3262 """get_version_info(BondSingletonScore self) -> VersionInfo"""
3263 return _IMP_atom.BondSingletonScore_get_version_info(self)
3267 """__str__(BondSingletonScore self) -> std::string"""
3268 return _IMP_atom.BondSingletonScore___str__(self)
3272 """__repr__(BondSingletonScore self) -> std::string"""
3273 return _IMP_atom.BondSingletonScore___repr__(self)
3278 return _object_cast_to_BondSingletonScore(o)
3280 BondSingletonScore_swigregister = _IMP_atom.BondSingletonScore_swigregister
3281 BondSingletonScore_swigregister(BondSingletonScore)
3284 """Proxy of C++ IMP::atom::DihedralSingletonScore class"""
3285 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3288 """__init__(IMP::atom::DihedralSingletonScore self) -> DihedralSingletonScore"""
3289 this = _IMP_atom.new_DihedralSingletonScore()
3291 self.this.append(this)
3295 def do_get_inputs(self, m, pis):
3296 """do_get_inputs(DihedralSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3297 return _IMP_atom.DihedralSingletonScore_do_get_inputs(self, m, pis)
3300 def get_version_info(self):
3301 """get_version_info(DihedralSingletonScore self) -> VersionInfo"""
3302 return _IMP_atom.DihedralSingletonScore_get_version_info(self)
3306 """__str__(DihedralSingletonScore self) -> std::string"""
3307 return _IMP_atom.DihedralSingletonScore___str__(self)
3311 """__repr__(DihedralSingletonScore self) -> std::string"""
3312 return _IMP_atom.DihedralSingletonScore___repr__(self)
3317 return _object_cast_to_DihedralSingletonScore(o)
3319 DihedralSingletonScore_swigregister = _IMP_atom.DihedralSingletonScore_swigregister
3320 DihedralSingletonScore_swigregister(DihedralSingletonScore)
3323 """Proxy of C++ IMP::atom::ImproperSingletonScore class"""
3324 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3326 def __init__(self, f):
3327 """__init__(IMP::atom::ImproperSingletonScore self, UnaryFunction f) -> ImproperSingletonScore"""
3328 this = _IMP_atom.new_ImproperSingletonScore(f)
3330 self.this.append(this)
3334 def do_get_inputs(self, m, pis):
3335 """do_get_inputs(ImproperSingletonScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3336 return _IMP_atom.ImproperSingletonScore_do_get_inputs(self, m, pis)
3339 def get_version_info(self):
3340 """get_version_info(ImproperSingletonScore self) -> VersionInfo"""
3341 return _IMP_atom.ImproperSingletonScore_get_version_info(self)
3345 """__str__(ImproperSingletonScore self) -> std::string"""
3346 return _IMP_atom.ImproperSingletonScore___str__(self)
3350 """__repr__(ImproperSingletonScore self) -> std::string"""
3351 return _IMP_atom.ImproperSingletonScore___repr__(self)
3356 return _object_cast_to_ImproperSingletonScore(o)
3358 ImproperSingletonScore_swigregister = _IMP_atom.ImproperSingletonScore_swigregister
3359 ImproperSingletonScore_swigregister(ImproperSingletonScore)
3362 """Proxy of C++ IMP::atom::CenterOfMass class"""
3363 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3365 def get_constraint(self):
3366 """get_constraint(CenterOfMass self) -> Constraint"""
3367 return _IMP_atom.CenterOfMass_get_constraint(self)
3371 """get_mass(CenterOfMass self) -> IMP::Float"""
3372 return _IMP_atom.CenterOfMass_get_mass(self)
3375 def get_coordinate(self, i):
3376 """get_coordinate(CenterOfMass self, int i) -> IMP::Float"""
3377 return _IMP_atom.CenterOfMass_get_coordinate(self, i)
3380 def get_coordinates(self):
3381 """get_coordinates(CenterOfMass self) -> Vector3D"""
3382 return _IMP_atom.CenterOfMass_get_coordinates(self)
3385 def __init__(self, *args):
3387 __init__(IMP::atom::CenterOfMass self) -> CenterOfMass
3388 __init__(IMP::atom::CenterOfMass self, Model m, ParticleIndex id) -> CenterOfMass
3389 __init__(IMP::atom::CenterOfMass self, _ParticleAdaptor d) -> CenterOfMass
3391 this = _IMP_atom.new_CenterOfMass(*args)
3393 self.this.append(this)
3397 def show(self, *args):
3399 show(CenterOfMass self, _ostream out)
3400 show(CenterOfMass self)
3402 return _IMP_atom.CenterOfMass_show(self, *args)
3405 def setup_particle(*args):
3407 setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor members) -> CenterOfMass
3408 setup_particle(_ParticleAdaptor decorator, _ParticleIndexesAdaptor members) -> CenterOfMass
3409 setup_particle(Model m, ParticleIndex pi, Refiner refiner) -> CenterOfMass
3410 setup_particle(_ParticleAdaptor decorator, Refiner refiner) -> CenterOfMass
3412 return _IMP_atom.CenterOfMass_setup_particle(*args)
3414 setup_particle = staticmethod(setup_particle)
3416 def teardown_particle(com):
3417 """teardown_particle(CenterOfMass com)"""
3418 return _IMP_atom.CenterOfMass_teardown_particle(com)
3420 teardown_particle = staticmethod(teardown_particle)
3422 def get_is_setup(*args):
3424 get_is_setup(_ParticleAdaptor p) -> bool
3425 get_is_setup(Model m, ParticleIndex pi) -> bool
3427 return _IMP_atom.CenterOfMass_get_is_setup(*args)
3429 get_is_setup = staticmethod(get_is_setup)
3431 def add_attribute(self, *args):
3433 add_attribute(CenterOfMass self, FloatKey k, IMP::Float v, bool opt)
3434 add_attribute(CenterOfMass self, FloatKey a0, IMP::Float a1)
3435 add_attribute(CenterOfMass self, IntKey a0, IMP::Int a1)
3436 add_attribute(CenterOfMass self, FloatsKey a0, IMP::Floats a1)
3437 add_attribute(CenterOfMass self, IntsKey a0, IMP::Ints a1)
3438 add_attribute(CenterOfMass self, StringKey a0, IMP::String a1)
3439 add_attribute(CenterOfMass self, ParticleIndexKey a0, Particle a1)
3440 add_attribute(CenterOfMass self, ObjectKey a0, Object a1)
3442 return _IMP_atom.CenterOfMass_add_attribute(self, *args)
3445 def get_value(self, *args):
3447 get_value(CenterOfMass self, FloatKey a0) -> IMP::Float
3448 get_value(CenterOfMass self, IntKey a0) -> IMP::Int
3449 get_value(CenterOfMass self, FloatsKey a0) -> IMP::Floats
3450 get_value(CenterOfMass self, IntsKey a0) -> IMP::Ints
3451 get_value(CenterOfMass self, StringKey a0) -> IMP::String
3452 get_value(CenterOfMass self, ParticleIndexKey a0) -> Particle
3453 get_value(CenterOfMass self, ObjectKey a0) -> Object
3455 return _IMP_atom.CenterOfMass_get_value(self, *args)
3458 def set_value(self, *args):
3460 set_value(CenterOfMass self, FloatKey a0, IMP::Float a1)
3461 set_value(CenterOfMass self, IntKey a0, IMP::Int a1)
3462 set_value(CenterOfMass self, FloatsKey a0, IMP::Floats a1)
3463 set_value(CenterOfMass self, IntsKey a0, IMP::Ints a1)
3464 set_value(CenterOfMass self, StringKey a0, IMP::String a1)
3465 set_value(CenterOfMass self, ParticleIndexKey a0, Particle a1)
3466 set_value(CenterOfMass self, ObjectKey a0, Object a1)
3468 return _IMP_atom.CenterOfMass_set_value(self, *args)
3471 def remove_attribute(self, *args):
3473 remove_attribute(CenterOfMass self, FloatKey a0)
3474 remove_attribute(CenterOfMass self, IntKey a0)
3475 remove_attribute(CenterOfMass self, FloatsKey a0)
3476 remove_attribute(CenterOfMass self, IntsKey a0)
3477 remove_attribute(CenterOfMass self, StringKey a0)
3478 remove_attribute(CenterOfMass self, ParticleIndexKey a0)
3479 remove_attribute(CenterOfMass self, ObjectKey a0)
3481 return _IMP_atom.CenterOfMass_remove_attribute(self, *args)
3484 def has_attribute(self, *args):
3486 has_attribute(CenterOfMass self, FloatKey a0) -> bool
3487 has_attribute(CenterOfMass self, IntKey a0) -> bool
3488 has_attribute(CenterOfMass self, FloatsKey a0) -> bool
3489 has_attribute(CenterOfMass self, IntsKey a0) -> bool
3490 has_attribute(CenterOfMass self, StringKey a0) -> bool
3491 has_attribute(CenterOfMass self, ParticleIndexKey a0) -> bool
3492 has_attribute(CenterOfMass self, ObjectKey a0) -> bool
3494 return _IMP_atom.CenterOfMass_has_attribute(self, *args)
3497 def get_derivative(self, a0):
3498 """get_derivative(CenterOfMass self, FloatKey a0) -> double"""
3499 return _IMP_atom.CenterOfMass_get_derivative(self, a0)
3503 """get_name(CenterOfMass self) -> std::string"""
3504 return _IMP_atom.CenterOfMass_get_name(self)
3507 def clear_caches(self):
3508 """clear_caches(CenterOfMass self)"""
3509 return _IMP_atom.CenterOfMass_clear_caches(self)
3512 def set_name(self, a0):
3513 """set_name(CenterOfMass self, std::string a0)"""
3514 return _IMP_atom.CenterOfMass_set_name(self, a0)
3518 """set_check_level(CenterOfMass self, IMP::CheckLevel a0)"""
3519 return _IMP_atom.CenterOfMass_set_check_level(self, a0)
3522 def add_to_derivative(self, a0, a1, a2):
3523 """add_to_derivative(CenterOfMass self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
3524 return _IMP_atom.CenterOfMass_add_to_derivative(self, a0, a1, a2)
3527 def set_is_optimized(self, a0, a1):
3528 """set_is_optimized(CenterOfMass self, FloatKey a0, bool a1)"""
3529 return _IMP_atom.CenterOfMass_set_is_optimized(self, a0, a1)
3532 def get_is_optimized(self, a0):
3533 """get_is_optimized(CenterOfMass self, FloatKey a0) -> bool"""
3534 return _IMP_atom.CenterOfMass_get_is_optimized(self, a0)
3538 """get_check_level(CenterOfMass self) -> IMP::CheckLevel"""
3539 return _IMP_atom.CenterOfMass_get_check_level(self)
3542 def __eq__(self, *args):
3544 __eq__(CenterOfMass self, CenterOfMass o) -> bool
3545 __eq__(CenterOfMass self, Particle d) -> bool
3547 return _IMP_atom.CenterOfMass___eq__(self, *args)
3550 def __ne__(self, *args):
3552 __ne__(CenterOfMass self, CenterOfMass o) -> bool
3553 __ne__(CenterOfMass self, Particle d) -> bool
3555 return _IMP_atom.CenterOfMass___ne__(self, *args)
3558 def __le__(self, *args):
3560 __le__(CenterOfMass self, CenterOfMass o) -> bool
3561 __le__(CenterOfMass self, Particle d) -> bool
3563 return _IMP_atom.CenterOfMass___le__(self, *args)
3566 def __lt__(self, *args):
3568 __lt__(CenterOfMass self, CenterOfMass o) -> bool
3569 __lt__(CenterOfMass self, Particle d) -> bool
3571 return _IMP_atom.CenterOfMass___lt__(self, *args)
3574 def __ge__(self, *args):
3576 __ge__(CenterOfMass self, CenterOfMass o) -> bool
3577 __ge__(CenterOfMass self, Particle d) -> bool
3579 return _IMP_atom.CenterOfMass___ge__(self, *args)
3582 def __gt__(self, *args):
3584 __gt__(CenterOfMass self, CenterOfMass o) -> bool
3585 __gt__(CenterOfMass self, Particle d) -> bool
3587 return _IMP_atom.CenterOfMass___gt__(self, *args)
3591 """__hash__(CenterOfMass self) -> std::size_t"""
3592 return _IMP_atom.CenterOfMass___hash__(self)
3596 """__str__(CenterOfMass self) -> std::string"""
3597 return _IMP_atom.CenterOfMass___str__(self)
3601 """__repr__(CenterOfMass self) -> std::string"""
3602 return _IMP_atom.CenterOfMass___repr__(self)
3604 __swig_destroy__ = _IMP_atom.delete_CenterOfMass
3605 __del__ =
lambda self:
None
3606 CenterOfMass_swigregister = _IMP_atom.CenterOfMass_swigregister
3607 CenterOfMass_swigregister(CenterOfMass)
3609 def CenterOfMass_setup_particle(*args):
3611 setup_particle(Model m, ParticleIndex pi, _ParticleIndexesAdaptor members) -> CenterOfMass
3612 setup_particle(_ParticleAdaptor decorator, _ParticleIndexesAdaptor members) -> CenterOfMass
3613 setup_particle(Model m, ParticleIndex pi, Refiner refiner) -> CenterOfMass
3614 CenterOfMass_setup_particle(_ParticleAdaptor decorator, Refiner refiner) -> CenterOfMass
3616 return _IMP_atom.CenterOfMass_setup_particle(*args)
3618 def CenterOfMass_teardown_particle(com):
3619 """CenterOfMass_teardown_particle(CenterOfMass com)"""
3620 return _IMP_atom.CenterOfMass_teardown_particle(com)
3622 def CenterOfMass_get_is_setup(*args):
3624 get_is_setup(_ParticleAdaptor p) -> bool
3625 CenterOfMass_get_is_setup(Model m, ParticleIndex pi) -> bool
3627 return _IMP_atom.CenterOfMass_get_is_setup(*args)
3630 """Proxy of C++ IMP::atom::CoverBond class"""
3631 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3634 """__init__(IMP::atom::CoverBond self) -> CoverBond"""
3635 this = _IMP_atom.new_CoverBond()
3637 self.this.append(this)
3641 def do_get_inputs(self, m, pis):
3642 """do_get_inputs(CoverBond self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3643 return _IMP_atom.CoverBond_do_get_inputs(self, m, pis)
3646 def do_get_outputs(self, m, pis):
3647 """do_get_outputs(CoverBond self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
3648 return _IMP_atom.CoverBond_do_get_outputs(self, m, pis)
3651 def get_version_info(self):
3652 """get_version_info(CoverBond self) -> VersionInfo"""
3653 return _IMP_atom.CoverBond_get_version_info(self)
3657 """__str__(CoverBond self) -> std::string"""
3658 return _IMP_atom.CoverBond___str__(self)
3662 """__repr__(CoverBond self) -> std::string"""
3663 return _IMP_atom.CoverBond___repr__(self)
3668 return _object_cast_to_CoverBond(o)
3670 CoverBond_swigregister = _IMP_atom.CoverBond_swigregister
3671 CoverBond_swigregister(CoverBond)
3674 """Proxy of C++ IMP::atom::Simulator class"""
3675 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3677 def __init__(self, *args):
3679 __init__(IMP::atom::Simulator self, Model m, std::string name, double wave_factor=1.0) -> Simulator
3680 __init__(IMP::atom::Simulator self, Model m, std::string name) -> Simulator
3681 __init__(IMP::atom::Simulator self, Model m) -> Simulator
3683 if self.__class__ == Simulator:
3687 this = _IMP_atom.new_Simulator(_self, *args)
3689 self.this.append(this)
3693 if self.__class__ != Simulator:
3694 _director_objects.register(self)
3699 def simulate(self, time_in_fs):
3700 """simulate(Simulator self, double time_in_fs) -> double"""
3701 return _IMP_atom.Simulator_simulate(self, time_in_fs)
3704 def simulate_wave(self, time_in_fs, max_time_step_factor=10.0, base=1.5):
3706 simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0, double base=1.5) -> double
3707 simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0) -> double
3708 simulate_wave(Simulator self, double time_in_fs) -> double
3710 return _IMP_atom.Simulator_simulate_wave(self, time_in_fs, max_time_step_factor, base)
3713 def get_temperature(self):
3714 """get_temperature(Simulator self) -> double"""
3715 return _IMP_atom.Simulator_get_temperature(self)
3718 def set_temperature(self, d):
3719 """set_temperature(Simulator self, double d)"""
3720 return _IMP_atom.Simulator_set_temperature(self, d)
3723 def set_maximum_time_step(self, ts):
3724 """set_maximum_time_step(Simulator self, double ts)"""
3725 return _IMP_atom.Simulator_set_maximum_time_step(self, ts)
3728 def get_maximum_time_step(self):
3729 """get_maximum_time_step(Simulator self) -> double"""
3730 return _IMP_atom.Simulator_get_maximum_time_step(self)
3733 def get_last_time_step(self):
3734 """get_last_time_step(Simulator self) -> double"""
3735 return _IMP_atom.Simulator_get_last_time_step(self)
3738 def set_time_step(self, ts):
3739 """set_time_step(Simulator self, double ts)"""
3740 return _IMP_atom.Simulator_set_time_step(self, ts)
3744 """get_kt(Simulator self) -> double"""
3745 return _IMP_atom.Simulator_get_kt(self)
3748 def get_current_time(self):
3749 """get_current_time(Simulator self) -> double"""
3750 return _IMP_atom.Simulator_get_current_time(self)
3753 def set_current_time(self, ct):
3754 """set_current_time(Simulator self, double ct)"""
3755 return _IMP_atom.Simulator_set_current_time(self, ct)
3758 def get_simulation_particles(self):
3759 """get_simulation_particles(Simulator self) -> IMP::ParticlesTemp"""
3760 return _IMP_atom.Simulator_get_simulation_particles(self)
3763 def get_simulation_particle_indexes(self):
3764 """get_simulation_particle_indexes(Simulator self) -> IMP::ParticleIndexes"""
3765 return _IMP_atom.Simulator_get_simulation_particle_indexes(self)
3767 def __get_particles(self):
return IMP._list_util.VarList(getdimfunc=self.get_number_of_particles, getfunc=self.get_particle, erasefunc=self.erase_particle, appendfunc=self.add_particle, extendfunc=self.add_particles, clearfunc=self.clear_particles, indexfunc=self._python_index_particle)
3768 def __set_particles(self, obj): IMP._list_util.set_varlist(self.particles, obj)
3769 def __del_particles(self): IMP._list_util.del_varlist(self.particles)
3770 particles = property(__get_particles, __set_particles, __del_particles, doc=
"List of ##ucnames")
3772 def remove_particle(self, d):
3773 """remove_particle(Simulator self, Particle d)"""
3774 return _IMP_atom.Simulator_remove_particle(self, d)
3777 def _python_index_particle(self, d, start, stop):
3778 """_python_index_particle(Simulator self, Particle d, unsigned int start, unsigned int stop) -> unsigned int"""
3779 return _IMP_atom.Simulator__python_index_particle(self, d, start, stop)
3782 def remove_particles(self, d):
3783 """remove_particles(Simulator self, IMP::Particles const & d)"""
3784 return _IMP_atom.Simulator_remove_particles(self, d)
3787 def set_particles(self, ps):
3788 """set_particles(Simulator self, IMP::Particles const & ps)"""
3789 return _IMP_atom.Simulator_set_particles(self, ps)
3792 def set_particles_order(self, objs):
3793 """set_particles_order(Simulator self, IMP::Particles const & objs)"""
3794 return _IMP_atom.Simulator_set_particles_order(self, objs)
3798 """add_particle(Simulator self, Particle obj) -> unsigned int"""
3799 return _IMP_atom.Simulator_add_particle(self, obj)
3803 """add_particles(Simulator self, IMP::Particles const & objs)"""
3804 return _IMP_atom.Simulator_add_particles(self, objs)
3807 def clear_particles(self):
3808 """clear_particles(Simulator self)"""
3809 return _IMP_atom.Simulator_clear_particles(self)
3812 def get_number_of_particles(self):
3813 """get_number_of_particles(Simulator self) -> unsigned int"""
3814 return _IMP_atom.Simulator_get_number_of_particles(self)
3817 def get_has_particles(self):
3818 """get_has_particles(Simulator self) -> bool"""
3819 return _IMP_atom.Simulator_get_has_particles(self)
3822 def get_particle(self, i):
3823 """get_particle(Simulator self, unsigned int i) -> Particle"""
3824 return _IMP_atom.Simulator_get_particle(self, i)
3828 """get_particles(Simulator self) -> IMP::Particles"""
3829 return _IMP_atom.Simulator_get_particles(self)
3832 def erase_particle(self, i):
3833 """erase_particle(Simulator self, unsigned int i)"""
3834 return _IMP_atom.Simulator_erase_particle(self, i)
3837 def reserve_particles(self, sz):
3838 """reserve_particles(Simulator self, unsigned int sz)"""
3839 return _IMP_atom.Simulator_reserve_particles(self, sz)
3842 def do_optimize(self, max_steps):
3843 """do_optimize(Simulator self, unsigned int max_steps) -> IMP::Float"""
3844 return _IMP_atom.Simulator_do_optimize(self, max_steps)
3847 def setup(self, arg0):
3848 """setup(Simulator self, IMP::ParticleIndexes const & arg0)"""
3849 return _IMP_atom.Simulator_setup(self, arg0)
3852 def do_step(self, sc, dt):
3853 """do_step(Simulator self, IMP::ParticleIndexes const & sc, double dt) -> double"""
3854 return _IMP_atom.Simulator_do_step(self, sc, dt)
3857 def get_is_simulation_particle(self, p):
3858 """get_is_simulation_particle(Simulator self, ParticleIndex p) -> bool"""
3859 return _IMP_atom.Simulator_get_is_simulation_particle(self, p)
3862 def do_simulate(self, time):
3863 """do_simulate(Simulator self, double time) -> double"""
3864 return _IMP_atom.Simulator_do_simulate(self, time)
3867 def do_simulate_wave(self, time_in_fs, max_time_step_factor=10.0, base=1.5):
3869 do_simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0, double base=1.5) -> double
3870 do_simulate_wave(Simulator self, double time_in_fs, double max_time_step_factor=10.0) -> double
3871 do_simulate_wave(Simulator self, double time_in_fs) -> double
3873 return _IMP_atom.Simulator_do_simulate_wave(self, time_in_fs, max_time_step_factor, base)
3877 """__str__(Simulator self) -> std::string"""
3878 return _IMP_atom.Simulator___str__(self)
3882 """__repr__(Simulator self) -> std::string"""
3883 return _IMP_atom.Simulator___repr__(self)
3888 return _object_cast_to_Simulator(o)
3891 def get_type_name(self):
3892 return self.__class__.__name__
3893 def do_show(self, out):
3895 def get_version_info(self):
3896 if"IMP::atom" ==
"IMP":
3897 return VersionInfo(self.__module__,
3904 return _object_cast_to_Simulator(o)
3906 __swig_destroy__ = _IMP_atom.delete_Simulator
3907 __del__ =
lambda self:
None
3908 def __disown__(self):
3910 _IMP_atom.disown_Simulator(self)
3911 return weakref_proxy(self)
3913 def do_destroy(self):
3914 """do_destroy(Simulator self)"""
3915 return _IMP_atom.Simulator_do_destroy(self)
3918 def handle_set_has_required_score_states(self, arg0):
3919 """handle_set_has_required_score_states(Simulator self, bool arg0)"""
3920 return _IMP_atom.Simulator_handle_set_has_required_score_states(self, arg0)
3923 def do_get_inputs(self):
3924 """do_get_inputs(Simulator self) -> IMP::ModelObjectsTemp"""
3925 return _IMP_atom.Simulator_do_get_inputs(self)
3928 def do_get_outputs(self):
3929 """do_get_outputs(Simulator self) -> IMP::ModelObjectsTemp"""
3930 return _IMP_atom.Simulator_do_get_outputs(self)
3933 def do_get_interactions(self):
3934 """do_get_interactions(Simulator self) -> IMP::ModelObjectsTemps"""
3935 return _IMP_atom.Simulator_do_get_interactions(self)
3937 Simulator_swigregister = _IMP_atom.Simulator_swigregister
3938 Simulator_swigregister(Simulator)
3941 _IMP_atom.IMP_ATOM_DEFAULT_BD_RANDOM_POOL_SIZE_swigconstant(_IMP_atom)
3942 IMP_ATOM_DEFAULT_BD_RANDOM_POOL_SIZE = _IMP_atom.IMP_ATOM_DEFAULT_BD_RANDOM_POOL_SIZE
3943 class BrownianDynamics(Simulator):
3944 """Proxy of C++ IMP::atom::BrownianDynamics class"""
3945 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
3947 def __init__(self, *args):
3949 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name, double wave_factor=1.0, unsigned int random_pool_size=10000) -> BrownianDynamics
3950 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name, double wave_factor=1.0) -> BrownianDynamics
3951 __init__(IMP::atom::BrownianDynamics self, Model m, std::string name) -> BrownianDynamics
3952 __init__(IMP::atom::BrownianDynamics self, Model m) -> BrownianDynamics
3954 this = _IMP_atom.new_BrownianDynamics(*args)
3956 self.this.append(this)
3960 def set_maximum_move(self, ms_in_A):
3961 """set_maximum_move(BrownianDynamics self, double ms_in_A)"""
3962 return _IMP_atom.BrownianDynamics_set_maximum_move(self, ms_in_A)
3965 def set_use_stochastic_runge_kutta(self, tf):
3966 """set_use_stochastic_runge_kutta(BrownianDynamics self, bool tf)"""
3967 return _IMP_atom.BrownianDynamics_set_use_stochastic_runge_kutta(self, tf)
3970 def get_version_info(self):
3971 """get_version_info(BrownianDynamics self) -> VersionInfo"""
3972 return _IMP_atom.BrownianDynamics_get_version_info(self)
3976 """__str__(BrownianDynamics self) -> std::string"""
3977 return _IMP_atom.BrownianDynamics___str__(self)
3981 """__repr__(BrownianDynamics self) -> std::string"""
3982 return _IMP_atom.BrownianDynamics___repr__(self)
3987 return _object_cast_to_BrownianDynamics(o)
3989 BrownianDynamics_swigregister = _IMP_atom.BrownianDynamics_swigregister
3990 BrownianDynamics_swigregister(BrownianDynamics)
3994 """get_maximum_time_step_estimate(BrownianDynamics bd) -> double"""
3995 return _IMP_atom.get_maximum_time_step_estimate(bd)
3997 def get_harmonic_sigma(D, f):
3998 """get_harmonic_sigma(double D, double f) -> double"""
3999 return _IMP_atom.get_harmonic_sigma(D, f)
4000 class BrownianDynamicsTAMD(BrownianDynamics):
4001 """Proxy of C++ IMP::atom::BrownianDynamicsTAMD class"""
4002 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4004 def __init__(self, *args):
4006 __init__(IMP::atom::BrownianDynamicsTAMD self, Model m, std::string name, double wave_factor=1.0) -> BrownianDynamicsTAMD
4007 __init__(IMP::atom::BrownianDynamicsTAMD self, Model m, std::string name) -> BrownianDynamicsTAMD
4008 __init__(IMP::atom::BrownianDynamicsTAMD self, Model m) -> BrownianDynamicsTAMD
4010 this = _IMP_atom.new_BrownianDynamicsTAMD(*args)
4012 self.this.append(this)
4017 """__str__(BrownianDynamicsTAMD self) -> std::string"""
4018 return _IMP_atom.BrownianDynamicsTAMD___str__(self)
4022 """__repr__(BrownianDynamicsTAMD self) -> std::string"""
4023 return _IMP_atom.BrownianDynamicsTAMD___repr__(self)
4028 return _object_cast_to_BrownianDynamicsTAMD(o)
4030 __swig_destroy__ = _IMP_atom.delete_BrownianDynamicsTAMD
4031 __del__ =
lambda self:
None
4032 BrownianDynamicsTAMD_swigregister = _IMP_atom.BrownianDynamicsTAMD_swigregister
4033 BrownianDynamicsTAMD_swigregister(BrownianDynamicsTAMD)
4036 """Proxy of C++ IMP::atom::Diffusion class"""
4037 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4039 def __init__(self, *args):
4041 __init__(IMP::atom::Diffusion self) -> Diffusion
4042 __init__(IMP::atom::Diffusion self, Model m, ParticleIndex id) -> Diffusion
4043 __init__(IMP::atom::Diffusion self, _ParticleAdaptor d) -> Diffusion
4045 this = _IMP_atom.new_Diffusion(*args)
4047 self.this.append(this)
4051 def show(self, *args):
4053 show(Diffusion self, _ostream out)
4054 show(Diffusion self)
4056 return _IMP_atom.Diffusion_show(self, *args)
4059 def setup_particle(*args):
4061 setup_particle(Model m, ParticleIndex pi, IMP::Float D) -> Diffusion
4062 setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
4063 setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
4064 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
4065 setup_particle(Model m, ParticleIndex pi) -> Diffusion
4066 setup_particle(_ParticleAdaptor decorator) -> Diffusion
4068 return _IMP_atom.Diffusion_setup_particle(*args)
4070 setup_particle = staticmethod(setup_particle)
4072 def get_is_setup(*args):
4074 get_is_setup(_ParticleAdaptor p) -> bool
4075 get_is_setup(Model m, ParticleIndex p) -> bool
4077 return _IMP_atom.Diffusion_get_is_setup(*args)
4079 get_is_setup = staticmethod(get_is_setup)
4081 def set_diffusion_coefficient(self, d):
4082 """set_diffusion_coefficient(Diffusion self, double d)"""
4083 return _IMP_atom.Diffusion_set_diffusion_coefficient(self, d)
4087 """get_diffusion_coefficient(Diffusion self) -> double"""
4088 return _IMP_atom.Diffusion_get_diffusion_coefficient(self)
4091 def get_diffusion_coefficient_key():
4092 """get_diffusion_coefficient_key() -> FloatKey"""
4093 return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
4095 get_diffusion_coefficient_key = staticmethod(get_diffusion_coefficient_key)
4097 def add_attribute(self, *args):
4099 add_attribute(Diffusion self, FloatKey k, IMP::Float v, bool opt)
4100 add_attribute(Diffusion self, FloatKey a0, IMP::Float a1)
4101 add_attribute(Diffusion self, IntKey a0, IMP::Int a1)
4102 add_attribute(Diffusion self, FloatsKey a0, IMP::Floats a1)
4103 add_attribute(Diffusion self, IntsKey a0, IMP::Ints a1)
4104 add_attribute(Diffusion self, StringKey a0, IMP::String a1)
4105 add_attribute(Diffusion self, ParticleIndexKey a0, Particle a1)
4106 add_attribute(Diffusion self, ObjectKey a0, Object a1)
4108 return _IMP_atom.Diffusion_add_attribute(self, *args)
4111 def get_value(self, *args):
4113 get_value(Diffusion self, FloatKey a0) -> IMP::Float
4114 get_value(Diffusion self, IntKey a0) -> IMP::Int
4115 get_value(Diffusion self, FloatsKey a0) -> IMP::Floats
4116 get_value(Diffusion self, IntsKey a0) -> IMP::Ints
4117 get_value(Diffusion self, StringKey a0) -> IMP::String
4118 get_value(Diffusion self, ParticleIndexKey a0) -> Particle
4119 get_value(Diffusion self, ObjectKey a0) -> Object
4121 return _IMP_atom.Diffusion_get_value(self, *args)
4124 def set_value(self, *args):
4126 set_value(Diffusion self, FloatKey a0, IMP::Float a1)
4127 set_value(Diffusion self, IntKey a0, IMP::Int a1)
4128 set_value(Diffusion self, FloatsKey a0, IMP::Floats a1)
4129 set_value(Diffusion self, IntsKey a0, IMP::Ints a1)
4130 set_value(Diffusion self, StringKey a0, IMP::String a1)
4131 set_value(Diffusion self, ParticleIndexKey a0, Particle a1)
4132 set_value(Diffusion self, ObjectKey a0, Object a1)
4134 return _IMP_atom.Diffusion_set_value(self, *args)
4137 def remove_attribute(self, *args):
4139 remove_attribute(Diffusion self, FloatKey a0)
4140 remove_attribute(Diffusion self, IntKey a0)
4141 remove_attribute(Diffusion self, FloatsKey a0)
4142 remove_attribute(Diffusion self, IntsKey a0)
4143 remove_attribute(Diffusion self, StringKey a0)
4144 remove_attribute(Diffusion self, ParticleIndexKey a0)
4145 remove_attribute(Diffusion self, ObjectKey a0)
4147 return _IMP_atom.Diffusion_remove_attribute(self, *args)
4150 def has_attribute(self, *args):
4152 has_attribute(Diffusion self, FloatKey a0) -> bool
4153 has_attribute(Diffusion self, IntKey a0) -> bool
4154 has_attribute(Diffusion self, FloatsKey a0) -> bool
4155 has_attribute(Diffusion self, IntsKey a0) -> bool
4156 has_attribute(Diffusion self, StringKey a0) -> bool
4157 has_attribute(Diffusion self, ParticleIndexKey a0) -> bool
4158 has_attribute(Diffusion self, ObjectKey a0) -> bool
4160 return _IMP_atom.Diffusion_has_attribute(self, *args)
4163 def get_derivative(self, a0):
4164 """get_derivative(Diffusion self, FloatKey a0) -> double"""
4165 return _IMP_atom.Diffusion_get_derivative(self, a0)
4169 """get_name(Diffusion self) -> std::string"""
4170 return _IMP_atom.Diffusion_get_name(self)
4173 def clear_caches(self):
4174 """clear_caches(Diffusion self)"""
4175 return _IMP_atom.Diffusion_clear_caches(self)
4178 def set_name(self, a0):
4179 """set_name(Diffusion self, std::string a0)"""
4180 return _IMP_atom.Diffusion_set_name(self, a0)
4184 """set_check_level(Diffusion self, IMP::CheckLevel a0)"""
4185 return _IMP_atom.Diffusion_set_check_level(self, a0)
4188 def add_to_derivative(self, a0, a1, a2):
4189 """add_to_derivative(Diffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4190 return _IMP_atom.Diffusion_add_to_derivative(self, a0, a1, a2)
4193 def set_is_optimized(self, a0, a1):
4194 """set_is_optimized(Diffusion self, FloatKey a0, bool a1)"""
4195 return _IMP_atom.Diffusion_set_is_optimized(self, a0, a1)
4198 def get_is_optimized(self, a0):
4199 """get_is_optimized(Diffusion self, FloatKey a0) -> bool"""
4200 return _IMP_atom.Diffusion_get_is_optimized(self, a0)
4204 """get_check_level(Diffusion self) -> IMP::CheckLevel"""
4205 return _IMP_atom.Diffusion_get_check_level(self)
4208 def __eq__(self, *args):
4210 __eq__(Diffusion self, Diffusion o) -> bool
4211 __eq__(Diffusion self, Particle d) -> bool
4213 return _IMP_atom.Diffusion___eq__(self, *args)
4216 def __ne__(self, *args):
4218 __ne__(Diffusion self, Diffusion o) -> bool
4219 __ne__(Diffusion self, Particle d) -> bool
4221 return _IMP_atom.Diffusion___ne__(self, *args)
4224 def __le__(self, *args):
4226 __le__(Diffusion self, Diffusion o) -> bool
4227 __le__(Diffusion self, Particle d) -> bool
4229 return _IMP_atom.Diffusion___le__(self, *args)
4232 def __lt__(self, *args):
4234 __lt__(Diffusion self, Diffusion o) -> bool
4235 __lt__(Diffusion self, Particle d) -> bool
4237 return _IMP_atom.Diffusion___lt__(self, *args)
4240 def __ge__(self, *args):
4242 __ge__(Diffusion self, Diffusion o) -> bool
4243 __ge__(Diffusion self, Particle d) -> bool
4245 return _IMP_atom.Diffusion___ge__(self, *args)
4248 def __gt__(self, *args):
4250 __gt__(Diffusion self, Diffusion o) -> bool
4251 __gt__(Diffusion self, Particle d) -> bool
4253 return _IMP_atom.Diffusion___gt__(self, *args)
4257 """__hash__(Diffusion self) -> std::size_t"""
4258 return _IMP_atom.Diffusion___hash__(self)
4262 """__str__(Diffusion self) -> std::string"""
4263 return _IMP_atom.Diffusion___str__(self)
4267 """__repr__(Diffusion self) -> std::string"""
4268 return _IMP_atom.Diffusion___repr__(self)
4270 __swig_destroy__ = _IMP_atom.delete_Diffusion
4271 __del__ =
lambda self:
None
4272 Diffusion_swigregister = _IMP_atom.Diffusion_swigregister
4273 Diffusion_swigregister(Diffusion)
4275 def Diffusion_setup_particle(*args):
4277 setup_particle(Model m, ParticleIndex pi, IMP::Float D) -> Diffusion
4278 setup_particle(_ParticleAdaptor decorator, IMP::Float D) -> Diffusion
4279 setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float D) -> Diffusion
4280 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float D) -> Diffusion
4281 setup_particle(Model m, ParticleIndex pi) -> Diffusion
4282 Diffusion_setup_particle(_ParticleAdaptor decorator) -> Diffusion
4284 return _IMP_atom.Diffusion_setup_particle(*args)
4286 def Diffusion_get_is_setup(*args):
4288 get_is_setup(_ParticleAdaptor p) -> bool
4289 Diffusion_get_is_setup(Model m, ParticleIndex p) -> bool
4291 return _IMP_atom.Diffusion_get_is_setup(*args)
4293 def Diffusion_get_diffusion_coefficient_key():
4294 """Diffusion_get_diffusion_coefficient_key() -> FloatKey"""
4295 return _IMP_atom.Diffusion_get_diffusion_coefficient_key()
4298 def get_diffusion_coefficient_from_cm2_per_second(din):
4299 """get_diffusion_coefficient_from_cm2_per_second(double din) -> double"""
4300 return _IMP_atom.get_diffusion_coefficient_from_cm2_per_second(din)
4301 class RigidBodyDiffusion(Diffusion):
4302 """Proxy of C++ IMP::atom::RigidBodyDiffusion class"""
4303 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4305 def __init__(self, *args):
4307 __init__(IMP::atom::RigidBodyDiffusion self) -> RigidBodyDiffusion
4308 __init__(IMP::atom::RigidBodyDiffusion self, Model m, ParticleIndex id) -> RigidBodyDiffusion
4309 __init__(IMP::atom::RigidBodyDiffusion self, _ParticleAdaptor d) -> RigidBodyDiffusion
4311 this = _IMP_atom.new_RigidBodyDiffusion(*args)
4313 self.this.append(this)
4317 def show(self, *args):
4319 show(RigidBodyDiffusion self, _ostream out)
4320 show(RigidBodyDiffusion self)
4322 return _IMP_atom.RigidBodyDiffusion_show(self, *args)
4325 def setup_particle(*args):
4327 setup_particle(Model m, ParticleIndex pi) -> RigidBodyDiffusion
4328 setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
4330 return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
4332 setup_particle = staticmethod(setup_particle)
4335 """get_rotational_diffusion_coefficient(RigidBodyDiffusion self) -> double"""
4336 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient(self)
4339 def set_rotational_diffusion_coefficient(self, d):
4340 """set_rotational_diffusion_coefficient(RigidBodyDiffusion self, double d)"""
4341 return _IMP_atom.RigidBodyDiffusion_set_rotational_diffusion_coefficient(self, d)
4344 def get_is_setup(*args):
4346 get_is_setup(_ParticleAdaptor p) -> bool
4347 get_is_setup(Model m, ParticleIndex p) -> bool
4349 return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
4351 get_is_setup = staticmethod(get_is_setup)
4353 def get_rotational_diffusion_coefficient_key():
4354 """get_rotational_diffusion_coefficient_key() -> FloatKey"""
4355 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
4357 get_rotational_diffusion_coefficient_key = staticmethod(get_rotational_diffusion_coefficient_key)
4359 def add_attribute(self, *args):
4361 add_attribute(RigidBodyDiffusion self, FloatKey k, IMP::Float v, bool opt)
4362 add_attribute(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
4363 add_attribute(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
4364 add_attribute(RigidBodyDiffusion self, FloatsKey a0, IMP::Floats a1)
4365 add_attribute(RigidBodyDiffusion self, IntsKey a0, IMP::Ints a1)
4366 add_attribute(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
4367 add_attribute(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
4368 add_attribute(RigidBodyDiffusion self, ObjectKey a0, Object a1)
4370 return _IMP_atom.RigidBodyDiffusion_add_attribute(self, *args)
4373 def get_value(self, *args):
4375 get_value(RigidBodyDiffusion self, FloatKey a0) -> IMP::Float
4376 get_value(RigidBodyDiffusion self, IntKey a0) -> IMP::Int
4377 get_value(RigidBodyDiffusion self, FloatsKey a0) -> IMP::Floats
4378 get_value(RigidBodyDiffusion self, IntsKey a0) -> IMP::Ints
4379 get_value(RigidBodyDiffusion self, StringKey a0) -> IMP::String
4380 get_value(RigidBodyDiffusion self, ParticleIndexKey a0) -> Particle
4381 get_value(RigidBodyDiffusion self, ObjectKey a0) -> Object
4383 return _IMP_atom.RigidBodyDiffusion_get_value(self, *args)
4386 def set_value(self, *args):
4388 set_value(RigidBodyDiffusion self, FloatKey a0, IMP::Float a1)
4389 set_value(RigidBodyDiffusion self, IntKey a0, IMP::Int a1)
4390 set_value(RigidBodyDiffusion self, FloatsKey a0, IMP::Floats a1)
4391 set_value(RigidBodyDiffusion self, IntsKey a0, IMP::Ints a1)
4392 set_value(RigidBodyDiffusion self, StringKey a0, IMP::String a1)
4393 set_value(RigidBodyDiffusion self, ParticleIndexKey a0, Particle a1)
4394 set_value(RigidBodyDiffusion self, ObjectKey a0, Object a1)
4396 return _IMP_atom.RigidBodyDiffusion_set_value(self, *args)
4399 def remove_attribute(self, *args):
4401 remove_attribute(RigidBodyDiffusion self, FloatKey a0)
4402 remove_attribute(RigidBodyDiffusion self, IntKey a0)
4403 remove_attribute(RigidBodyDiffusion self, FloatsKey a0)
4404 remove_attribute(RigidBodyDiffusion self, IntsKey a0)
4405 remove_attribute(RigidBodyDiffusion self, StringKey a0)
4406 remove_attribute(RigidBodyDiffusion self, ParticleIndexKey a0)
4407 remove_attribute(RigidBodyDiffusion self, ObjectKey a0)
4409 return _IMP_atom.RigidBodyDiffusion_remove_attribute(self, *args)
4412 def has_attribute(self, *args):
4414 has_attribute(RigidBodyDiffusion self, FloatKey a0) -> bool
4415 has_attribute(RigidBodyDiffusion self, IntKey a0) -> bool
4416 has_attribute(RigidBodyDiffusion self, FloatsKey a0) -> bool
4417 has_attribute(RigidBodyDiffusion self, IntsKey a0) -> bool
4418 has_attribute(RigidBodyDiffusion self, StringKey a0) -> bool
4419 has_attribute(RigidBodyDiffusion self, ParticleIndexKey a0) -> bool
4420 has_attribute(RigidBodyDiffusion self, ObjectKey a0) -> bool
4422 return _IMP_atom.RigidBodyDiffusion_has_attribute(self, *args)
4425 def get_derivative(self, a0):
4426 """get_derivative(RigidBodyDiffusion self, FloatKey a0) -> double"""
4427 return _IMP_atom.RigidBodyDiffusion_get_derivative(self, a0)
4431 """get_name(RigidBodyDiffusion self) -> std::string"""
4432 return _IMP_atom.RigidBodyDiffusion_get_name(self)
4435 def clear_caches(self):
4436 """clear_caches(RigidBodyDiffusion self)"""
4437 return _IMP_atom.RigidBodyDiffusion_clear_caches(self)
4440 def set_name(self, a0):
4441 """set_name(RigidBodyDiffusion self, std::string a0)"""
4442 return _IMP_atom.RigidBodyDiffusion_set_name(self, a0)
4446 """set_check_level(RigidBodyDiffusion self, IMP::CheckLevel a0)"""
4447 return _IMP_atom.RigidBodyDiffusion_set_check_level(self, a0)
4450 def add_to_derivative(self, a0, a1, a2):
4451 """add_to_derivative(RigidBodyDiffusion self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4452 return _IMP_atom.RigidBodyDiffusion_add_to_derivative(self, a0, a1, a2)
4455 def set_is_optimized(self, a0, a1):
4456 """set_is_optimized(RigidBodyDiffusion self, FloatKey a0, bool a1)"""
4457 return _IMP_atom.RigidBodyDiffusion_set_is_optimized(self, a0, a1)
4460 def get_is_optimized(self, a0):
4461 """get_is_optimized(RigidBodyDiffusion self, FloatKey a0) -> bool"""
4462 return _IMP_atom.RigidBodyDiffusion_get_is_optimized(self, a0)
4466 """get_check_level(RigidBodyDiffusion self) -> IMP::CheckLevel"""
4467 return _IMP_atom.RigidBodyDiffusion_get_check_level(self)
4470 def __eq__(self, *args):
4472 __eq__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4473 __eq__(RigidBodyDiffusion self, Particle d) -> bool
4475 return _IMP_atom.RigidBodyDiffusion___eq__(self, *args)
4478 def __ne__(self, *args):
4480 __ne__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4481 __ne__(RigidBodyDiffusion self, Particle d) -> bool
4483 return _IMP_atom.RigidBodyDiffusion___ne__(self, *args)
4486 def __le__(self, *args):
4488 __le__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4489 __le__(RigidBodyDiffusion self, Particle d) -> bool
4491 return _IMP_atom.RigidBodyDiffusion___le__(self, *args)
4494 def __lt__(self, *args):
4496 __lt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4497 __lt__(RigidBodyDiffusion self, Particle d) -> bool
4499 return _IMP_atom.RigidBodyDiffusion___lt__(self, *args)
4502 def __ge__(self, *args):
4504 __ge__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4505 __ge__(RigidBodyDiffusion self, Particle d) -> bool
4507 return _IMP_atom.RigidBodyDiffusion___ge__(self, *args)
4510 def __gt__(self, *args):
4512 __gt__(RigidBodyDiffusion self, RigidBodyDiffusion o) -> bool
4513 __gt__(RigidBodyDiffusion self, Particle d) -> bool
4515 return _IMP_atom.RigidBodyDiffusion___gt__(self, *args)
4519 """__hash__(RigidBodyDiffusion self) -> std::size_t"""
4520 return _IMP_atom.RigidBodyDiffusion___hash__(self)
4524 """__str__(RigidBodyDiffusion self) -> std::string"""
4525 return _IMP_atom.RigidBodyDiffusion___str__(self)
4529 """__repr__(RigidBodyDiffusion self) -> std::string"""
4530 return _IMP_atom.RigidBodyDiffusion___repr__(self)
4532 __swig_destroy__ = _IMP_atom.delete_RigidBodyDiffusion
4533 __del__ =
lambda self:
None
4534 RigidBodyDiffusion_swigregister = _IMP_atom.RigidBodyDiffusion_swigregister
4535 RigidBodyDiffusion_swigregister(RigidBodyDiffusion)
4537 def RigidBodyDiffusion_setup_particle(*args):
4539 setup_particle(Model m, ParticleIndex pi) -> RigidBodyDiffusion
4540 RigidBodyDiffusion_setup_particle(_ParticleAdaptor decorator) -> RigidBodyDiffusion
4542 return _IMP_atom.RigidBodyDiffusion_setup_particle(*args)
4544 def RigidBodyDiffusion_get_is_setup(*args):
4546 get_is_setup(_ParticleAdaptor p) -> bool
4547 RigidBodyDiffusion_get_is_setup(Model m, ParticleIndex p) -> bool
4549 return _IMP_atom.RigidBodyDiffusion_get_is_setup(*args)
4551 def RigidBodyDiffusion_get_rotational_diffusion_coefficient_key():
4552 """RigidBodyDiffusion_get_rotational_diffusion_coefficient_key() -> FloatKey"""
4553 return _IMP_atom.RigidBodyDiffusion_get_rotational_diffusion_coefficient_key()
4556 """Proxy of C++ IMP::atom::TAMDParticle class"""
4557 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4559 def __init__(self, *args):
4561 __init__(IMP::atom::TAMDParticle self) -> TAMDParticle
4562 __init__(IMP::atom::TAMDParticle self, Model m, ParticleIndex id) -> TAMDParticle
4563 __init__(IMP::atom::TAMDParticle self, _ParticleAdaptor d) -> TAMDParticle
4565 this = _IMP_atom.new_TAMDParticle(*args)
4567 self.this.append(this)
4571 def show(self, *args):
4573 show(TAMDParticle self, _ostream out)
4574 show(TAMDParticle self)
4576 return _IMP_atom.TAMDParticle_show(self, *args)
4579 def setup_particle(*args):
4581 setup_particle(Model m, ParticleIndex pi, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4582 setup_particle(_ParticleAdaptor decorator, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4583 setup_particle(Model m, ParticleIndex pi, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4584 setup_particle(_ParticleAdaptor decorator, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4586 return _IMP_atom.TAMDParticle_setup_particle(*args)
4588 setup_particle = staticmethod(setup_particle)
4590 def get_is_setup(*args):
4592 get_is_setup(_ParticleAdaptor p) -> bool
4593 get_is_setup(Model m, ParticleIndex p) -> bool
4595 return _IMP_atom.TAMDParticle_get_is_setup(*args)
4597 get_is_setup = staticmethod(get_is_setup)
4599 def get_reference_particle_index(self):
4600 """get_reference_particle_index(TAMDParticle self) -> ParticleIndex"""
4601 return _IMP_atom.TAMDParticle_get_reference_particle_index(self)
4604 def set_temperature_scale_factor(self, tsf):
4605 """set_temperature_scale_factor(TAMDParticle self, float tsf)"""
4606 return _IMP_atom.TAMDParticle_set_temperature_scale_factor(self, tsf)
4609 def get_temperature_scale_factor(self):
4610 """get_temperature_scale_factor(TAMDParticle self) -> double"""
4611 return _IMP_atom.TAMDParticle_get_temperature_scale_factor(self)
4614 def set_friction_scale_factor(self, tsf):
4615 """set_friction_scale_factor(TAMDParticle self, float tsf)"""
4616 return _IMP_atom.TAMDParticle_set_friction_scale_factor(self, tsf)
4619 def get_friction_scale_factor(self):
4620 """get_friction_scale_factor(TAMDParticle self) -> double"""
4621 return _IMP_atom.TAMDParticle_get_friction_scale_factor(self)
4624 def update_coordinates_from_ref(self):
4625 """update_coordinates_from_ref(TAMDParticle self)"""
4626 return _IMP_atom.TAMDParticle_update_coordinates_from_ref(self)
4629 def get_temperature_scale_factor_key():
4630 """get_temperature_scale_factor_key() -> FloatKey"""
4631 return _IMP_atom.TAMDParticle_get_temperature_scale_factor_key()
4633 get_temperature_scale_factor_key = staticmethod(get_temperature_scale_factor_key)
4635 def get_friction_scale_factor_key():
4636 """get_friction_scale_factor_key() -> FloatKey"""
4637 return _IMP_atom.TAMDParticle_get_friction_scale_factor_key()
4639 get_friction_scale_factor_key = staticmethod(get_friction_scale_factor_key)
4641 def get_reference_particle_index_key():
4642 """get_reference_particle_index_key() -> ParticleIndexKey"""
4643 return _IMP_atom.TAMDParticle_get_reference_particle_index_key()
4645 get_reference_particle_index_key = staticmethod(get_reference_particle_index_key)
4647 def add_attribute(self, *args):
4649 add_attribute(TAMDParticle self, FloatKey k, IMP::Float v, bool opt)
4650 add_attribute(TAMDParticle self, FloatKey a0, IMP::Float a1)
4651 add_attribute(TAMDParticle self, IntKey a0, IMP::Int a1)
4652 add_attribute(TAMDParticle self, FloatsKey a0, IMP::Floats a1)
4653 add_attribute(TAMDParticle self, IntsKey a0, IMP::Ints a1)
4654 add_attribute(TAMDParticle self, StringKey a0, IMP::String a1)
4655 add_attribute(TAMDParticle self, ParticleIndexKey a0, Particle a1)
4656 add_attribute(TAMDParticle self, ObjectKey a0, Object a1)
4658 return _IMP_atom.TAMDParticle_add_attribute(self, *args)
4661 def get_value(self, *args):
4663 get_value(TAMDParticle self, FloatKey a0) -> IMP::Float
4664 get_value(TAMDParticle self, IntKey a0) -> IMP::Int
4665 get_value(TAMDParticle self, FloatsKey a0) -> IMP::Floats
4666 get_value(TAMDParticle self, IntsKey a0) -> IMP::Ints
4667 get_value(TAMDParticle self, StringKey a0) -> IMP::String
4668 get_value(TAMDParticle self, ParticleIndexKey a0) -> Particle
4669 get_value(TAMDParticle self, ObjectKey a0) -> Object
4671 return _IMP_atom.TAMDParticle_get_value(self, *args)
4674 def set_value(self, *args):
4676 set_value(TAMDParticle self, FloatKey a0, IMP::Float a1)
4677 set_value(TAMDParticle self, IntKey a0, IMP::Int a1)
4678 set_value(TAMDParticle self, FloatsKey a0, IMP::Floats a1)
4679 set_value(TAMDParticle self, IntsKey a0, IMP::Ints a1)
4680 set_value(TAMDParticle self, StringKey a0, IMP::String a1)
4681 set_value(TAMDParticle self, ParticleIndexKey a0, Particle a1)
4682 set_value(TAMDParticle self, ObjectKey a0, Object a1)
4684 return _IMP_atom.TAMDParticle_set_value(self, *args)
4687 def remove_attribute(self, *args):
4689 remove_attribute(TAMDParticle self, FloatKey a0)
4690 remove_attribute(TAMDParticle self, IntKey a0)
4691 remove_attribute(TAMDParticle self, FloatsKey a0)
4692 remove_attribute(TAMDParticle self, IntsKey a0)
4693 remove_attribute(TAMDParticle self, StringKey a0)
4694 remove_attribute(TAMDParticle self, ParticleIndexKey a0)
4695 remove_attribute(TAMDParticle self, ObjectKey a0)
4697 return _IMP_atom.TAMDParticle_remove_attribute(self, *args)
4700 def has_attribute(self, *args):
4702 has_attribute(TAMDParticle self, FloatKey a0) -> bool
4703 has_attribute(TAMDParticle self, IntKey a0) -> bool
4704 has_attribute(TAMDParticle self, FloatsKey a0) -> bool
4705 has_attribute(TAMDParticle self, IntsKey a0) -> bool
4706 has_attribute(TAMDParticle self, StringKey a0) -> bool
4707 has_attribute(TAMDParticle self, ParticleIndexKey a0) -> bool
4708 has_attribute(TAMDParticle self, ObjectKey a0) -> bool
4710 return _IMP_atom.TAMDParticle_has_attribute(self, *args)
4713 def get_derivative(self, a0):
4714 """get_derivative(TAMDParticle self, FloatKey a0) -> double"""
4715 return _IMP_atom.TAMDParticle_get_derivative(self, a0)
4719 """get_name(TAMDParticle self) -> std::string"""
4720 return _IMP_atom.TAMDParticle_get_name(self)
4723 def clear_caches(self):
4724 """clear_caches(TAMDParticle self)"""
4725 return _IMP_atom.TAMDParticle_clear_caches(self)
4728 def set_name(self, a0):
4729 """set_name(TAMDParticle self, std::string a0)"""
4730 return _IMP_atom.TAMDParticle_set_name(self, a0)
4734 """set_check_level(TAMDParticle self, IMP::CheckLevel a0)"""
4735 return _IMP_atom.TAMDParticle_set_check_level(self, a0)
4738 def add_to_derivative(self, a0, a1, a2):
4739 """add_to_derivative(TAMDParticle self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
4740 return _IMP_atom.TAMDParticle_add_to_derivative(self, a0, a1, a2)
4743 def set_is_optimized(self, a0, a1):
4744 """set_is_optimized(TAMDParticle self, FloatKey a0, bool a1)"""
4745 return _IMP_atom.TAMDParticle_set_is_optimized(self, a0, a1)
4748 def get_is_optimized(self, a0):
4749 """get_is_optimized(TAMDParticle self, FloatKey a0) -> bool"""
4750 return _IMP_atom.TAMDParticle_get_is_optimized(self, a0)
4754 """get_check_level(TAMDParticle self) -> IMP::CheckLevel"""
4755 return _IMP_atom.TAMDParticle_get_check_level(self)
4758 def __eq__(self, *args):
4760 __eq__(TAMDParticle self, TAMDParticle o) -> bool
4761 __eq__(TAMDParticle self, Particle d) -> bool
4763 return _IMP_atom.TAMDParticle___eq__(self, *args)
4766 def __ne__(self, *args):
4768 __ne__(TAMDParticle self, TAMDParticle o) -> bool
4769 __ne__(TAMDParticle self, Particle d) -> bool
4771 return _IMP_atom.TAMDParticle___ne__(self, *args)
4774 def __le__(self, *args):
4776 __le__(TAMDParticle self, TAMDParticle o) -> bool
4777 __le__(TAMDParticle self, Particle d) -> bool
4779 return _IMP_atom.TAMDParticle___le__(self, *args)
4782 def __lt__(self, *args):
4784 __lt__(TAMDParticle self, TAMDParticle o) -> bool
4785 __lt__(TAMDParticle self, Particle d) -> bool
4787 return _IMP_atom.TAMDParticle___lt__(self, *args)
4790 def __ge__(self, *args):
4792 __ge__(TAMDParticle self, TAMDParticle o) -> bool
4793 __ge__(TAMDParticle self, Particle d) -> bool
4795 return _IMP_atom.TAMDParticle___ge__(self, *args)
4798 def __gt__(self, *args):
4800 __gt__(TAMDParticle self, TAMDParticle o) -> bool
4801 __gt__(TAMDParticle self, Particle d) -> bool
4803 return _IMP_atom.TAMDParticle___gt__(self, *args)
4807 """__hash__(TAMDParticle self) -> std::size_t"""
4808 return _IMP_atom.TAMDParticle___hash__(self)
4812 """__str__(TAMDParticle self) -> std::string"""
4813 return _IMP_atom.TAMDParticle___str__(self)
4817 """__repr__(TAMDParticle self) -> std::string"""
4818 return _IMP_atom.TAMDParticle___repr__(self)
4820 __swig_destroy__ = _IMP_atom.delete_TAMDParticle
4821 __del__ =
lambda self:
None
4822 TAMDParticle_swigregister = _IMP_atom.TAMDParticle_swigregister
4823 TAMDParticle_swigregister(TAMDParticle)
4825 def TAMDParticle_setup_particle(*args):
4827 setup_particle(Model m, ParticleIndex pi, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4828 setup_particle(_ParticleAdaptor decorator, ParticleIndex pi_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4829 setup_particle(Model m, ParticleIndex pi, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4830 TAMDParticle_setup_particle(_ParticleAdaptor decorator, Particle p_ref, IMP::Float tsf, IMP::Float fsf) -> TAMDParticle
4832 return _IMP_atom.TAMDParticle_setup_particle(*args)
4834 def TAMDParticle_get_is_setup(*args):
4836 get_is_setup(_ParticleAdaptor p) -> bool
4837 TAMDParticle_get_is_setup(Model m, ParticleIndex p) -> bool
4839 return _IMP_atom.TAMDParticle_get_is_setup(*args)
4841 def TAMDParticle_get_temperature_scale_factor_key():
4842 """TAMDParticle_get_temperature_scale_factor_key() -> FloatKey"""
4843 return _IMP_atom.TAMDParticle_get_temperature_scale_factor_key()
4845 def TAMDParticle_get_friction_scale_factor_key():
4846 """TAMDParticle_get_friction_scale_factor_key() -> FloatKey"""
4847 return _IMP_atom.TAMDParticle_get_friction_scale_factor_key()
4849 def TAMDParticle_get_reference_particle_index_key():
4850 """TAMDParticle_get_reference_particle_index_key() -> ParticleIndexKey"""
4851 return _IMP_atom.TAMDParticle_get_reference_particle_index_key()
4853 class Chain(Hierarchy):
4854 """Proxy of C++ IMP::atom::Chain class"""
4855 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
4857 def __init__(self, *args):
4859 __init__(IMP::atom::Chain self) -> Chain
4860 __init__(IMP::atom::Chain self, Model m, ParticleIndex id) -> Chain
4861 __init__(IMP::atom::Chain self, _ParticleAdaptor d) -> Chain
4863 this = _IMP_atom.new_Chain(*args)
4865 self.this.append(this)
4869 def show(self, *args):
4871 show(Chain self, _ostream out)
4874 return _IMP_atom.Chain_show(self, *args)
4877 def setup_particle(*args):
4879 setup_particle(Model m, ParticleIndex pi, std::string id) -> Chain
4880 setup_particle(_ParticleAdaptor decorator, std::string id) -> Chain
4881 setup_particle(Model m, ParticleIndex pi, char id) -> Chain
4882 setup_particle(_ParticleAdaptor decorator, char id) -> Chain
4883 setup_particle(Model m, ParticleIndex pi, Chain other) -> Chain
4884 setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
4886 return _IMP_atom.Chain_setup_particle(*args)
4888 setup_particle = staticmethod(setup_particle)
4890 def get_is_setup(*args):
4892 get_is_setup(_ParticleAdaptor p) -> bool
4893 get_is_setup(Model m, ParticleIndex pi) -> bool
4895 return _IMP_atom.Chain_get_is_setup(*args)
4897 get_is_setup = staticmethod(get_is_setup)
4900 """get_id(Chain self) -> std::string"""
4901 return _IMP_atom.Chain_get_id(self)
4904 def set_id(self, c):
4905 """set_id(Chain self, std::string c)"""
4906 return _IMP_atom.Chain_set_id(self, c)
4909 def get_sequence(self):
4910 """get_sequence(Chain self) -> std::string"""
4911 return _IMP_atom.Chain_get_sequence(self)
4914 def set_sequence(self, sequence):
4915 """set_sequence(Chain self, std::string sequence)"""
4916 return _IMP_atom.Chain_set_sequence(self, sequence)
4919 def get_chain_type(self):
4920 """get_chain_type(Chain self) -> ChainType"""
4921 return _IMP_atom.Chain_get_chain_type(self)
4924 def set_chain_type(self, t):
4925 """set_chain_type(Chain self, ChainType t)"""
4926 return _IMP_atom.Chain_set_chain_type(self, t)
4930 """get_id_key() -> StringKey"""
4931 return _IMP_atom.Chain_get_id_key()
4933 get_id_key = staticmethod(get_id_key)
4935 def get_sequence_key():
4936 """get_sequence_key() -> StringKey"""
4937 return _IMP_atom.Chain_get_sequence_key()
4939 get_sequence_key = staticmethod(get_sequence_key)
4941 def get_chain_type_key():
4942 """get_chain_type_key() -> IntKey"""
4943 return _IMP_atom.Chain_get_chain_type_key()
4945 get_chain_type_key = staticmethod(get_chain_type_key)
4947 def add_attribute(self, *args):
4949 add_attribute(Chain self, FloatKey k, IMP::Float v, bool opt)
4950 add_attribute(Chain self, FloatKey a0, IMP::Float a1)
4951 add_attribute(Chain self, IntKey a0, IMP::Int a1)
4952 add_attribute(Chain self, FloatsKey a0, IMP::Floats a1)
4953 add_attribute(Chain self, IntsKey a0, IMP::Ints a1)
4954 add_attribute(Chain self, StringKey a0, IMP::String a1)
4955 add_attribute(Chain self, ParticleIndexKey a0, Particle a1)
4956 add_attribute(Chain self, ObjectKey a0, Object a1)
4958 return _IMP_atom.Chain_add_attribute(self, *args)
4961 def get_value(self, *args):
4963 get_value(Chain self, FloatKey a0) -> IMP::Float
4964 get_value(Chain self, IntKey a0) -> IMP::Int
4965 get_value(Chain self, FloatsKey a0) -> IMP::Floats
4966 get_value(Chain self, IntsKey a0) -> IMP::Ints
4967 get_value(Chain self, StringKey a0) -> IMP::String
4968 get_value(Chain self, ParticleIndexKey a0) -> Particle
4969 get_value(Chain self, ObjectKey a0) -> Object
4971 return _IMP_atom.Chain_get_value(self, *args)
4974 def set_value(self, *args):
4976 set_value(Chain self, FloatKey a0, IMP::Float a1)
4977 set_value(Chain self, IntKey a0, IMP::Int a1)
4978 set_value(Chain self, FloatsKey a0, IMP::Floats a1)
4979 set_value(Chain self, IntsKey a0, IMP::Ints a1)
4980 set_value(Chain self, StringKey a0, IMP::String a1)
4981 set_value(Chain self, ParticleIndexKey a0, Particle a1)
4982 set_value(Chain self, ObjectKey a0, Object a1)
4984 return _IMP_atom.Chain_set_value(self, *args)
4987 def remove_attribute(self, *args):
4989 remove_attribute(Chain self, FloatKey a0)
4990 remove_attribute(Chain self, IntKey a0)
4991 remove_attribute(Chain self, FloatsKey a0)
4992 remove_attribute(Chain self, IntsKey a0)
4993 remove_attribute(Chain self, StringKey a0)
4994 remove_attribute(Chain self, ParticleIndexKey a0)
4995 remove_attribute(Chain self, ObjectKey a0)
4997 return _IMP_atom.Chain_remove_attribute(self, *args)
5000 def has_attribute(self, *args):
5002 has_attribute(Chain self, FloatKey a0) -> bool
5003 has_attribute(Chain self, IntKey a0) -> bool
5004 has_attribute(Chain self, FloatsKey a0) -> bool
5005 has_attribute(Chain self, IntsKey a0) -> bool
5006 has_attribute(Chain self, StringKey a0) -> bool
5007 has_attribute(Chain self, ParticleIndexKey a0) -> bool
5008 has_attribute(Chain self, ObjectKey a0) -> bool
5010 return _IMP_atom.Chain_has_attribute(self, *args)
5013 def get_derivative(self, a0):
5014 """get_derivative(Chain self, FloatKey a0) -> double"""
5015 return _IMP_atom.Chain_get_derivative(self, a0)
5019 """get_name(Chain self) -> std::string"""
5020 return _IMP_atom.Chain_get_name(self)
5023 def clear_caches(self):
5024 """clear_caches(Chain self)"""
5025 return _IMP_atom.Chain_clear_caches(self)
5028 def set_name(self, a0):
5029 """set_name(Chain self, std::string a0)"""
5030 return _IMP_atom.Chain_set_name(self, a0)
5034 """set_check_level(Chain self, IMP::CheckLevel a0)"""
5035 return _IMP_atom.Chain_set_check_level(self, a0)
5038 def add_to_derivative(self, a0, a1, a2):
5039 """add_to_derivative(Chain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5040 return _IMP_atom.Chain_add_to_derivative(self, a0, a1, a2)
5043 def set_is_optimized(self, a0, a1):
5044 """set_is_optimized(Chain self, FloatKey a0, bool a1)"""
5045 return _IMP_atom.Chain_set_is_optimized(self, a0, a1)
5048 def get_is_optimized(self, a0):
5049 """get_is_optimized(Chain self, FloatKey a0) -> bool"""
5050 return _IMP_atom.Chain_get_is_optimized(self, a0)
5054 """get_check_level(Chain self) -> IMP::CheckLevel"""
5055 return _IMP_atom.Chain_get_check_level(self)
5058 def __eq__(self, *args):
5060 __eq__(Chain self, Chain o) -> bool
5061 __eq__(Chain self, Particle d) -> bool
5063 return _IMP_atom.Chain___eq__(self, *args)
5066 def __ne__(self, *args):
5068 __ne__(Chain self, Chain o) -> bool
5069 __ne__(Chain self, Particle d) -> bool
5071 return _IMP_atom.Chain___ne__(self, *args)
5074 def __le__(self, *args):
5076 __le__(Chain self, Chain o) -> bool
5077 __le__(Chain self, Particle d) -> bool
5079 return _IMP_atom.Chain___le__(self, *args)
5082 def __lt__(self, *args):
5084 __lt__(Chain self, Chain o) -> bool
5085 __lt__(Chain self, Particle d) -> bool
5087 return _IMP_atom.Chain___lt__(self, *args)
5090 def __ge__(self, *args):
5092 __ge__(Chain self, Chain o) -> bool
5093 __ge__(Chain self, Particle d) -> bool
5095 return _IMP_atom.Chain___ge__(self, *args)
5098 def __gt__(self, *args):
5100 __gt__(Chain self, Chain o) -> bool
5101 __gt__(Chain self, Particle d) -> bool
5103 return _IMP_atom.Chain___gt__(self, *args)
5107 """__hash__(Chain self) -> std::size_t"""
5108 return _IMP_atom.Chain___hash__(self)
5112 """__str__(Chain self) -> std::string"""
5113 return _IMP_atom.Chain___str__(self)
5117 """__repr__(Chain self) -> std::string"""
5118 return _IMP_atom.Chain___repr__(self)
5120 __swig_destroy__ = _IMP_atom.delete_Chain
5121 __del__ =
lambda self:
None
5122 Chain_swigregister = _IMP_atom.Chain_swigregister
5123 Chain_swigregister(Chain)
5124 cvar = _IMP_atom.cvar
5125 UnknownChainType = cvar.UnknownChainType
5126 DPolypeptide = cvar.DPolypeptide
5127 LPolypeptide = cvar.LPolypeptide
5128 Polydeoxyribonucleotide = cvar.Polydeoxyribonucleotide
5129 Polyribonucleotide = cvar.Polyribonucleotide
5130 DPolysaccharide = cvar.DPolysaccharide
5131 LPolysaccharide = cvar.LPolysaccharide
5132 Protein = cvar.Protein
5136 def Chain_setup_particle(*args):
5138 setup_particle(Model m, ParticleIndex pi, std::string id) -> Chain
5139 setup_particle(_ParticleAdaptor decorator, std::string id) -> Chain
5140 setup_particle(Model m, ParticleIndex pi, char id) -> Chain
5141 setup_particle(_ParticleAdaptor decorator, char id) -> Chain
5142 setup_particle(Model m, ParticleIndex pi, Chain other) -> Chain
5143 Chain_setup_particle(_ParticleAdaptor decorator, Chain other) -> Chain
5145 return _IMP_atom.Chain_setup_particle(*args)
5147 def Chain_get_is_setup(*args):
5149 get_is_setup(_ParticleAdaptor p) -> bool
5150 Chain_get_is_setup(Model m, ParticleIndex pi) -> bool
5152 return _IMP_atom.Chain_get_is_setup(*args)
5154 def Chain_get_id_key():
5155 """Chain_get_id_key() -> StringKey"""
5156 return _IMP_atom.Chain_get_id_key()
5158 def Chain_get_sequence_key():
5159 """Chain_get_sequence_key() -> StringKey"""
5160 return _IMP_atom.Chain_get_sequence_key()
5162 def Chain_get_chain_type_key():
5163 """Chain_get_chain_type_key() -> IntKey"""
5164 return _IMP_atom.Chain_get_chain_type_key()
5168 """get_chain(Hierarchy h) -> Chain"""
5169 return _IMP_atom.get_chain(h)
5172 """get_chain_id(Hierarchy h) -> std::string"""
5173 return _IMP_atom.get_chain_id(h)
5175 """Proxy of C++ IMP::atom::Charged class"""
5176 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5178 def __init__(self, *args):
5180 __init__(IMP::atom::Charged self) -> Charged
5181 __init__(IMP::atom::Charged self, Model m, ParticleIndex id) -> Charged
5182 __init__(IMP::atom::Charged self, _ParticleAdaptor d) -> Charged
5184 this = _IMP_atom.new_Charged(*args)
5186 self.this.append(this)
5190 def show(self, *args):
5192 show(Charged self, _ostream out)
5195 return _IMP_atom.Charged_show(self, *args)
5198 def setup_particle(*args):
5200 setup_particle(Model m, ParticleIndex pi, IMP::Float charge) -> Charged
5201 setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
5202 setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
5203 setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
5205 return _IMP_atom.Charged_setup_particle(*args)
5207 setup_particle = staticmethod(setup_particle)
5209 def get_charge(self):
5210 """get_charge(Charged self) -> IMP::Float"""
5211 return _IMP_atom.Charged_get_charge(self)
5214 def set_charge(self, t):
5215 """set_charge(Charged self, IMP::Float t)"""
5216 return _IMP_atom.Charged_set_charge(self, t)
5219 def get_is_setup(*args):
5221 get_is_setup(_ParticleAdaptor p) -> bool
5222 get_is_setup(Model m, ParticleIndex pi) -> bool
5224 return _IMP_atom.Charged_get_is_setup(*args)
5226 get_is_setup = staticmethod(get_is_setup)
5228 def get_charge_key():
5229 """get_charge_key() -> FloatKey"""
5230 return _IMP_atom.Charged_get_charge_key()
5232 get_charge_key = staticmethod(get_charge_key)
5234 def add_attribute(self, *args):
5236 add_attribute(Charged self, FloatKey k, IMP::Float v, bool opt)
5237 add_attribute(Charged self, FloatKey a0, IMP::Float a1)
5238 add_attribute(Charged self, IntKey a0, IMP::Int a1)
5239 add_attribute(Charged self, FloatsKey a0, IMP::Floats a1)
5240 add_attribute(Charged self, IntsKey a0, IMP::Ints a1)
5241 add_attribute(Charged self, StringKey a0, IMP::String a1)
5242 add_attribute(Charged self, ParticleIndexKey a0, Particle a1)
5243 add_attribute(Charged self, ObjectKey a0, Object a1)
5245 return _IMP_atom.Charged_add_attribute(self, *args)
5248 def get_value(self, *args):
5250 get_value(Charged self, FloatKey a0) -> IMP::Float
5251 get_value(Charged self, IntKey a0) -> IMP::Int
5252 get_value(Charged self, FloatsKey a0) -> IMP::Floats
5253 get_value(Charged self, IntsKey a0) -> IMP::Ints
5254 get_value(Charged self, StringKey a0) -> IMP::String
5255 get_value(Charged self, ParticleIndexKey a0) -> Particle
5256 get_value(Charged self, ObjectKey a0) -> Object
5258 return _IMP_atom.Charged_get_value(self, *args)
5261 def set_value(self, *args):
5263 set_value(Charged self, FloatKey a0, IMP::Float a1)
5264 set_value(Charged self, IntKey a0, IMP::Int a1)
5265 set_value(Charged self, FloatsKey a0, IMP::Floats a1)
5266 set_value(Charged self, IntsKey a0, IMP::Ints a1)
5267 set_value(Charged self, StringKey a0, IMP::String a1)
5268 set_value(Charged self, ParticleIndexKey a0, Particle a1)
5269 set_value(Charged self, ObjectKey a0, Object a1)
5271 return _IMP_atom.Charged_set_value(self, *args)
5274 def remove_attribute(self, *args):
5276 remove_attribute(Charged self, FloatKey a0)
5277 remove_attribute(Charged self, IntKey a0)
5278 remove_attribute(Charged self, FloatsKey a0)
5279 remove_attribute(Charged self, IntsKey a0)
5280 remove_attribute(Charged self, StringKey a0)
5281 remove_attribute(Charged self, ParticleIndexKey a0)
5282 remove_attribute(Charged self, ObjectKey a0)
5284 return _IMP_atom.Charged_remove_attribute(self, *args)
5287 def has_attribute(self, *args):
5289 has_attribute(Charged self, FloatKey a0) -> bool
5290 has_attribute(Charged self, IntKey a0) -> bool
5291 has_attribute(Charged self, FloatsKey a0) -> bool
5292 has_attribute(Charged self, IntsKey a0) -> bool
5293 has_attribute(Charged self, StringKey a0) -> bool
5294 has_attribute(Charged self, ParticleIndexKey a0) -> bool
5295 has_attribute(Charged self, ObjectKey a0) -> bool
5297 return _IMP_atom.Charged_has_attribute(self, *args)
5300 def get_derivative(self, a0):
5301 """get_derivative(Charged self, FloatKey a0) -> double"""
5302 return _IMP_atom.Charged_get_derivative(self, a0)
5306 """get_name(Charged self) -> std::string"""
5307 return _IMP_atom.Charged_get_name(self)
5310 def clear_caches(self):
5311 """clear_caches(Charged self)"""
5312 return _IMP_atom.Charged_clear_caches(self)
5315 def set_name(self, a0):
5316 """set_name(Charged self, std::string a0)"""
5317 return _IMP_atom.Charged_set_name(self, a0)
5321 """set_check_level(Charged self, IMP::CheckLevel a0)"""
5322 return _IMP_atom.Charged_set_check_level(self, a0)
5325 def add_to_derivative(self, a0, a1, a2):
5326 """add_to_derivative(Charged self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5327 return _IMP_atom.Charged_add_to_derivative(self, a0, a1, a2)
5330 def set_is_optimized(self, a0, a1):
5331 """set_is_optimized(Charged self, FloatKey a0, bool a1)"""
5332 return _IMP_atom.Charged_set_is_optimized(self, a0, a1)
5335 def get_is_optimized(self, a0):
5336 """get_is_optimized(Charged self, FloatKey a0) -> bool"""
5337 return _IMP_atom.Charged_get_is_optimized(self, a0)
5341 """get_check_level(Charged self) -> IMP::CheckLevel"""
5342 return _IMP_atom.Charged_get_check_level(self)
5345 def __eq__(self, *args):
5347 __eq__(Charged self, Charged o) -> bool
5348 __eq__(Charged self, Particle d) -> bool
5350 return _IMP_atom.Charged___eq__(self, *args)
5353 def __ne__(self, *args):
5355 __ne__(Charged self, Charged o) -> bool
5356 __ne__(Charged self, Particle d) -> bool
5358 return _IMP_atom.Charged___ne__(self, *args)
5361 def __le__(self, *args):
5363 __le__(Charged self, Charged o) -> bool
5364 __le__(Charged self, Particle d) -> bool
5366 return _IMP_atom.Charged___le__(self, *args)
5369 def __lt__(self, *args):
5371 __lt__(Charged self, Charged o) -> bool
5372 __lt__(Charged self, Particle d) -> bool
5374 return _IMP_atom.Charged___lt__(self, *args)
5377 def __ge__(self, *args):
5379 __ge__(Charged self, Charged o) -> bool
5380 __ge__(Charged self, Particle d) -> bool
5382 return _IMP_atom.Charged___ge__(self, *args)
5385 def __gt__(self, *args):
5387 __gt__(Charged self, Charged o) -> bool
5388 __gt__(Charged self, Particle d) -> bool
5390 return _IMP_atom.Charged___gt__(self, *args)
5394 """__hash__(Charged self) -> std::size_t"""
5395 return _IMP_atom.Charged___hash__(self)
5399 """__str__(Charged self) -> std::string"""
5400 return _IMP_atom.Charged___str__(self)
5404 """__repr__(Charged self) -> std::string"""
5405 return _IMP_atom.Charged___repr__(self)
5407 __swig_destroy__ = _IMP_atom.delete_Charged
5408 __del__ =
lambda self:
None
5409 Charged_swigregister = _IMP_atom.Charged_swigregister
5410 Charged_swigregister(Charged)
5412 def Charged_setup_particle(*args):
5414 setup_particle(Model m, ParticleIndex pi, IMP::Float charge) -> Charged
5415 setup_particle(_ParticleAdaptor decorator, IMP::Float charge) -> Charged
5416 setup_particle(Model m, ParticleIndex pi, Vector3D v, IMP::Float charge) -> Charged
5417 Charged_setup_particle(_ParticleAdaptor decorator, Vector3D v, IMP::Float charge) -> Charged
5419 return _IMP_atom.Charged_setup_particle(*args)
5421 def Charged_get_is_setup(*args):
5423 get_is_setup(_ParticleAdaptor p) -> bool
5424 Charged_get_is_setup(Model m, ParticleIndex pi) -> bool
5426 return _IMP_atom.Charged_get_is_setup(*args)
5428 def Charged_get_charge_key():
5429 """Charged_get_charge_key() -> FloatKey"""
5430 return _IMP_atom.Charged_get_charge_key()
5433 """Proxy of C++ IMP::atom::CoulombPairScore class"""
5434 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5436 def __init__(self, f):
5437 """__init__(IMP::atom::CoulombPairScore self, SmoothingFunction f) -> CoulombPairScore"""
5438 this = _IMP_atom.new_CoulombPairScore(f)
5440 self.this.append(this)
5444 def set_relative_dielectric(self, relative_dielectric):
5445 """set_relative_dielectric(CoulombPairScore self, double relative_dielectric)"""
5446 return _IMP_atom.CoulombPairScore_set_relative_dielectric(self, relative_dielectric)
5449 def get_relative_dielectric(self):
5450 """get_relative_dielectric(CoulombPairScore self) -> double"""
5451 return _IMP_atom.CoulombPairScore_get_relative_dielectric(self)
5454 def do_get_inputs(self, m, pis):
5455 """do_get_inputs(CoulombPairScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
5456 return _IMP_atom.CoulombPairScore_do_get_inputs(self, m, pis)
5459 def get_version_info(self):
5460 """get_version_info(CoulombPairScore self) -> VersionInfo"""
5461 return _IMP_atom.CoulombPairScore_get_version_info(self)
5465 """__str__(CoulombPairScore self) -> std::string"""
5466 return _IMP_atom.CoulombPairScore___str__(self)
5470 """__repr__(CoulombPairScore self) -> std::string"""
5471 return _IMP_atom.CoulombPairScore___repr__(self)
5476 return _object_cast_to_CoulombPairScore(o)
5478 CoulombPairScore_swigregister = _IMP_atom.CoulombPairScore_swigregister
5479 CoulombPairScore_swigregister(CoulombPairScore)
5481 class Domain(Hierarchy):
5482 """Proxy of C++ IMP::atom::Domain class"""
5483 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5485 def set_index_range(self, ir):
5486 """set_index_range(Domain self, IMP::IntRange ir)"""
5487 return _IMP_atom.Domain_set_index_range(self, ir)
5490 def get_index_range(self):
5491 """get_index_range(Domain self) -> IMP::IntRange"""
5492 return _IMP_atom.Domain_get_index_range(self)
5495 def __init__(self, *args):
5497 __init__(IMP::atom::Domain self) -> Domain
5498 __init__(IMP::atom::Domain self, Model m, ParticleIndex id) -> Domain
5499 __init__(IMP::atom::Domain self, _ParticleAdaptor d) -> Domain
5501 this = _IMP_atom.new_Domain(*args)
5503 self.this.append(this)
5507 def get_is_setup(*args):
5509 get_is_setup(Model m, ParticleIndex pi) -> bool
5510 get_is_setup(_ParticleAdaptor p) -> bool
5512 return _IMP_atom.Domain_get_is_setup(*args)
5514 get_is_setup = staticmethod(get_is_setup)
5516 def show(self, *args):
5518 show(Domain self, _ostream out)
5521 return _IMP_atom.Domain_show(self, *args)
5524 def setup_particle(*args):
5526 setup_particle(Model m, ParticleIndex pi, Domain other) -> Domain
5527 setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
5528 setup_particle(Model m, ParticleIndex pi, IMP::IntRange residues) -> Domain
5529 setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
5531 return _IMP_atom.Domain_setup_particle(*args)
5533 setup_particle = staticmethod(setup_particle)
5535 def add_attribute(self, *args):
5537 add_attribute(Domain self, FloatKey k, IMP::Float v, bool opt)
5538 add_attribute(Domain self, FloatKey a0, IMP::Float a1)
5539 add_attribute(Domain self, IntKey a0, IMP::Int a1)
5540 add_attribute(Domain self, FloatsKey a0, IMP::Floats a1)
5541 add_attribute(Domain self, IntsKey a0, IMP::Ints a1)
5542 add_attribute(Domain self, StringKey a0, IMP::String a1)
5543 add_attribute(Domain self, ParticleIndexKey a0, Particle a1)
5544 add_attribute(Domain self, ObjectKey a0, Object a1)
5546 return _IMP_atom.Domain_add_attribute(self, *args)
5549 def get_value(self, *args):
5551 get_value(Domain self, FloatKey a0) -> IMP::Float
5552 get_value(Domain self, IntKey a0) -> IMP::Int
5553 get_value(Domain self, FloatsKey a0) -> IMP::Floats
5554 get_value(Domain self, IntsKey a0) -> IMP::Ints
5555 get_value(Domain self, StringKey a0) -> IMP::String
5556 get_value(Domain self, ParticleIndexKey a0) -> Particle
5557 get_value(Domain self, ObjectKey a0) -> Object
5559 return _IMP_atom.Domain_get_value(self, *args)
5562 def set_value(self, *args):
5564 set_value(Domain self, FloatKey a0, IMP::Float a1)
5565 set_value(Domain self, IntKey a0, IMP::Int a1)
5566 set_value(Domain self, FloatsKey a0, IMP::Floats a1)
5567 set_value(Domain self, IntsKey a0, IMP::Ints a1)
5568 set_value(Domain self, StringKey a0, IMP::String a1)
5569 set_value(Domain self, ParticleIndexKey a0, Particle a1)
5570 set_value(Domain self, ObjectKey a0, Object a1)
5572 return _IMP_atom.Domain_set_value(self, *args)
5575 def remove_attribute(self, *args):
5577 remove_attribute(Domain self, FloatKey a0)
5578 remove_attribute(Domain self, IntKey a0)
5579 remove_attribute(Domain self, FloatsKey a0)
5580 remove_attribute(Domain self, IntsKey a0)
5581 remove_attribute(Domain self, StringKey a0)
5582 remove_attribute(Domain self, ParticleIndexKey a0)
5583 remove_attribute(Domain self, ObjectKey a0)
5585 return _IMP_atom.Domain_remove_attribute(self, *args)
5588 def has_attribute(self, *args):
5590 has_attribute(Domain self, FloatKey a0) -> bool
5591 has_attribute(Domain self, IntKey a0) -> bool
5592 has_attribute(Domain self, FloatsKey a0) -> bool
5593 has_attribute(Domain self, IntsKey a0) -> bool
5594 has_attribute(Domain self, StringKey a0) -> bool
5595 has_attribute(Domain self, ParticleIndexKey a0) -> bool
5596 has_attribute(Domain self, ObjectKey a0) -> bool
5598 return _IMP_atom.Domain_has_attribute(self, *args)
5601 def get_derivative(self, a0):
5602 """get_derivative(Domain self, FloatKey a0) -> double"""
5603 return _IMP_atom.Domain_get_derivative(self, a0)
5607 """get_name(Domain self) -> std::string"""
5608 return _IMP_atom.Domain_get_name(self)
5611 def clear_caches(self):
5612 """clear_caches(Domain self)"""
5613 return _IMP_atom.Domain_clear_caches(self)
5616 def set_name(self, a0):
5617 """set_name(Domain self, std::string a0)"""
5618 return _IMP_atom.Domain_set_name(self, a0)
5622 """set_check_level(Domain self, IMP::CheckLevel a0)"""
5623 return _IMP_atom.Domain_set_check_level(self, a0)
5626 def add_to_derivative(self, a0, a1, a2):
5627 """add_to_derivative(Domain self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5628 return _IMP_atom.Domain_add_to_derivative(self, a0, a1, a2)
5631 def set_is_optimized(self, a0, a1):
5632 """set_is_optimized(Domain self, FloatKey a0, bool a1)"""
5633 return _IMP_atom.Domain_set_is_optimized(self, a0, a1)
5636 def get_is_optimized(self, a0):
5637 """get_is_optimized(Domain self, FloatKey a0) -> bool"""
5638 return _IMP_atom.Domain_get_is_optimized(self, a0)
5642 """get_check_level(Domain self) -> IMP::CheckLevel"""
5643 return _IMP_atom.Domain_get_check_level(self)
5646 def __eq__(self, *args):
5648 __eq__(Domain self, Domain o) -> bool
5649 __eq__(Domain self, Particle d) -> bool
5651 return _IMP_atom.Domain___eq__(self, *args)
5654 def __ne__(self, *args):
5656 __ne__(Domain self, Domain o) -> bool
5657 __ne__(Domain self, Particle d) -> bool
5659 return _IMP_atom.Domain___ne__(self, *args)
5662 def __le__(self, *args):
5664 __le__(Domain self, Domain o) -> bool
5665 __le__(Domain self, Particle d) -> bool
5667 return _IMP_atom.Domain___le__(self, *args)
5670 def __lt__(self, *args):
5672 __lt__(Domain self, Domain o) -> bool
5673 __lt__(Domain self, Particle d) -> bool
5675 return _IMP_atom.Domain___lt__(self, *args)
5678 def __ge__(self, *args):
5680 __ge__(Domain self, Domain o) -> bool
5681 __ge__(Domain self, Particle d) -> bool
5683 return _IMP_atom.Domain___ge__(self, *args)
5686 def __gt__(self, *args):
5688 __gt__(Domain self, Domain o) -> bool
5689 __gt__(Domain self, Particle d) -> bool
5691 return _IMP_atom.Domain___gt__(self, *args)
5695 """__hash__(Domain self) -> std::size_t"""
5696 return _IMP_atom.Domain___hash__(self)
5700 """__str__(Domain self) -> std::string"""
5701 return _IMP_atom.Domain___str__(self)
5705 """__repr__(Domain self) -> std::string"""
5706 return _IMP_atom.Domain___repr__(self)
5708 __swig_destroy__ = _IMP_atom.delete_Domain
5709 __del__ =
lambda self:
None
5710 Domain_swigregister = _IMP_atom.Domain_swigregister
5711 Domain_swigregister(Domain)
5713 def Domain_get_is_setup(*args):
5715 get_is_setup(Model m, ParticleIndex pi) -> bool
5716 Domain_get_is_setup(_ParticleAdaptor p) -> bool
5718 return _IMP_atom.Domain_get_is_setup(*args)
5720 def Domain_setup_particle(*args):
5722 setup_particle(Model m, ParticleIndex pi, Domain other) -> Domain
5723 setup_particle(_ParticleAdaptor decorator, Domain other) -> Domain
5724 setup_particle(Model m, ParticleIndex pi, IMP::IntRange residues) -> Domain
5725 Domain_setup_particle(_ParticleAdaptor decorator, IMP::IntRange residues) -> Domain
5727 return _IMP_atom.Domain_setup_particle(*args)
5730 """Proxy of C++ IMP::atom::LennardJones class"""
5731 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5733 def __init__(self, *args):
5735 __init__(IMP::atom::LennardJones self) -> LennardJones
5736 __init__(IMP::atom::LennardJones self, Model m, ParticleIndex id) -> LennardJones
5737 __init__(IMP::atom::LennardJones self, _ParticleAdaptor d) -> LennardJones
5739 this = _IMP_atom.new_LennardJones(*args)
5741 self.this.append(this)
5745 def show(self, *args):
5747 show(LennardJones self, _ostream out)
5748 show(LennardJones self)
5750 return _IMP_atom.LennardJones_show(self, *args)
5753 def setup_particle(*args):
5755 setup_particle(Model m, ParticleIndex pi) -> LennardJones
5756 setup_particle(_ParticleAdaptor decorator) -> LennardJones
5757 setup_particle(Model m, ParticleIndex pi, IMP::Float well_depth) -> LennardJones
5758 setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
5760 return _IMP_atom.LennardJones_setup_particle(*args)
5762 setup_particle = staticmethod(setup_particle)
5764 def get_well_depth(self):
5765 """get_well_depth(LennardJones self) -> IMP::Float"""
5766 return _IMP_atom.LennardJones_get_well_depth(self)
5769 def set_well_depth(self, well_depth):
5770 """set_well_depth(LennardJones self, IMP::Float well_depth)"""
5771 return _IMP_atom.LennardJones_set_well_depth(self, well_depth)
5774 def get_is_setup(*args):
5776 get_is_setup(_ParticleAdaptor p) -> bool
5777 get_is_setup(Model m, ParticleIndex pi) -> bool
5779 return _IMP_atom.LennardJones_get_is_setup(*args)
5781 get_is_setup = staticmethod(get_is_setup)
5783 def get_well_depth_key():
5784 """get_well_depth_key() -> FloatKey"""
5785 return _IMP_atom.LennardJones_get_well_depth_key()
5787 get_well_depth_key = staticmethod(get_well_depth_key)
5789 def add_attribute(self, *args):
5791 add_attribute(LennardJones self, FloatKey k, IMP::Float v, bool opt)
5792 add_attribute(LennardJones self, FloatKey a0, IMP::Float a1)
5793 add_attribute(LennardJones self, IntKey a0, IMP::Int a1)
5794 add_attribute(LennardJones self, FloatsKey a0, IMP::Floats a1)
5795 add_attribute(LennardJones self, IntsKey a0, IMP::Ints a1)
5796 add_attribute(LennardJones self, StringKey a0, IMP::String a1)
5797 add_attribute(LennardJones self, ParticleIndexKey a0, Particle a1)
5798 add_attribute(LennardJones self, ObjectKey a0, Object a1)
5800 return _IMP_atom.LennardJones_add_attribute(self, *args)
5803 def get_value(self, *args):
5805 get_value(LennardJones self, FloatKey a0) -> IMP::Float
5806 get_value(LennardJones self, IntKey a0) -> IMP::Int
5807 get_value(LennardJones self, FloatsKey a0) -> IMP::Floats
5808 get_value(LennardJones self, IntsKey a0) -> IMP::Ints
5809 get_value(LennardJones self, StringKey a0) -> IMP::String
5810 get_value(LennardJones self, ParticleIndexKey a0) -> Particle
5811 get_value(LennardJones self, ObjectKey a0) -> Object
5813 return _IMP_atom.LennardJones_get_value(self, *args)
5816 def set_value(self, *args):
5818 set_value(LennardJones self, FloatKey a0, IMP::Float a1)
5819 set_value(LennardJones self, IntKey a0, IMP::Int a1)
5820 set_value(LennardJones self, FloatsKey a0, IMP::Floats a1)
5821 set_value(LennardJones self, IntsKey a0, IMP::Ints a1)
5822 set_value(LennardJones self, StringKey a0, IMP::String a1)
5823 set_value(LennardJones self, ParticleIndexKey a0, Particle a1)
5824 set_value(LennardJones self, ObjectKey a0, Object a1)
5826 return _IMP_atom.LennardJones_set_value(self, *args)
5829 def remove_attribute(self, *args):
5831 remove_attribute(LennardJones self, FloatKey a0)
5832 remove_attribute(LennardJones self, IntKey a0)
5833 remove_attribute(LennardJones self, FloatsKey a0)
5834 remove_attribute(LennardJones self, IntsKey a0)
5835 remove_attribute(LennardJones self, StringKey a0)
5836 remove_attribute(LennardJones self, ParticleIndexKey a0)
5837 remove_attribute(LennardJones self, ObjectKey a0)
5839 return _IMP_atom.LennardJones_remove_attribute(self, *args)
5842 def has_attribute(self, *args):
5844 has_attribute(LennardJones self, FloatKey a0) -> bool
5845 has_attribute(LennardJones self, IntKey a0) -> bool
5846 has_attribute(LennardJones self, FloatsKey a0) -> bool
5847 has_attribute(LennardJones self, IntsKey a0) -> bool
5848 has_attribute(LennardJones self, StringKey a0) -> bool
5849 has_attribute(LennardJones self, ParticleIndexKey a0) -> bool
5850 has_attribute(LennardJones self, ObjectKey a0) -> bool
5852 return _IMP_atom.LennardJones_has_attribute(self, *args)
5855 def get_derivative(self, a0):
5856 """get_derivative(LennardJones self, FloatKey a0) -> double"""
5857 return _IMP_atom.LennardJones_get_derivative(self, a0)
5861 """get_name(LennardJones self) -> std::string"""
5862 return _IMP_atom.LennardJones_get_name(self)
5865 def clear_caches(self):
5866 """clear_caches(LennardJones self)"""
5867 return _IMP_atom.LennardJones_clear_caches(self)
5870 def set_name(self, a0):
5871 """set_name(LennardJones self, std::string a0)"""
5872 return _IMP_atom.LennardJones_set_name(self, a0)
5876 """set_check_level(LennardJones self, IMP::CheckLevel a0)"""
5877 return _IMP_atom.LennardJones_set_check_level(self, a0)
5880 def add_to_derivative(self, a0, a1, a2):
5881 """add_to_derivative(LennardJones self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
5882 return _IMP_atom.LennardJones_add_to_derivative(self, a0, a1, a2)
5885 def set_is_optimized(self, a0, a1):
5886 """set_is_optimized(LennardJones self, FloatKey a0, bool a1)"""
5887 return _IMP_atom.LennardJones_set_is_optimized(self, a0, a1)
5890 def get_is_optimized(self, a0):
5891 """get_is_optimized(LennardJones self, FloatKey a0) -> bool"""
5892 return _IMP_atom.LennardJones_get_is_optimized(self, a0)
5896 """get_check_level(LennardJones self) -> IMP::CheckLevel"""
5897 return _IMP_atom.LennardJones_get_check_level(self)
5900 def __eq__(self, *args):
5902 __eq__(LennardJones self, LennardJones o) -> bool
5903 __eq__(LennardJones self, Particle d) -> bool
5905 return _IMP_atom.LennardJones___eq__(self, *args)
5908 def __ne__(self, *args):
5910 __ne__(LennardJones self, LennardJones o) -> bool
5911 __ne__(LennardJones self, Particle d) -> bool
5913 return _IMP_atom.LennardJones___ne__(self, *args)
5916 def __le__(self, *args):
5918 __le__(LennardJones self, LennardJones o) -> bool
5919 __le__(LennardJones self, Particle d) -> bool
5921 return _IMP_atom.LennardJones___le__(self, *args)
5924 def __lt__(self, *args):
5926 __lt__(LennardJones self, LennardJones o) -> bool
5927 __lt__(LennardJones self, Particle d) -> bool
5929 return _IMP_atom.LennardJones___lt__(self, *args)
5932 def __ge__(self, *args):
5934 __ge__(LennardJones self, LennardJones o) -> bool
5935 __ge__(LennardJones self, Particle d) -> bool
5937 return _IMP_atom.LennardJones___ge__(self, *args)
5940 def __gt__(self, *args):
5942 __gt__(LennardJones self, LennardJones o) -> bool
5943 __gt__(LennardJones self, Particle d) -> bool
5945 return _IMP_atom.LennardJones___gt__(self, *args)
5949 """__hash__(LennardJones self) -> std::size_t"""
5950 return _IMP_atom.LennardJones___hash__(self)
5954 """__str__(LennardJones self) -> std::string"""
5955 return _IMP_atom.LennardJones___str__(self)
5959 """__repr__(LennardJones self) -> std::string"""
5960 return _IMP_atom.LennardJones___repr__(self)
5962 __swig_destroy__ = _IMP_atom.delete_LennardJones
5963 __del__ =
lambda self:
None
5964 LennardJones_swigregister = _IMP_atom.LennardJones_swigregister
5965 LennardJones_swigregister(LennardJones)
5967 def LennardJones_setup_particle(*args):
5969 setup_particle(Model m, ParticleIndex pi) -> LennardJones
5970 setup_particle(_ParticleAdaptor decorator) -> LennardJones
5971 setup_particle(Model m, ParticleIndex pi, IMP::Float well_depth) -> LennardJones
5972 LennardJones_setup_particle(_ParticleAdaptor decorator, IMP::Float well_depth) -> LennardJones
5974 return _IMP_atom.LennardJones_setup_particle(*args)
5976 def LennardJones_get_is_setup(*args):
5978 get_is_setup(_ParticleAdaptor p) -> bool
5979 LennardJones_get_is_setup(Model m, ParticleIndex pi) -> bool
5981 return _IMP_atom.LennardJones_get_is_setup(*args)
5983 def LennardJones_get_well_depth_key():
5984 """LennardJones_get_well_depth_key() -> FloatKey"""
5985 return _IMP_atom.LennardJones_get_well_depth_key()
5988 """Proxy of C++ IMP::atom::LennardJonesPairScore class"""
5989 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
5991 def __init__(self, f):
5992 """__init__(IMP::atom::LennardJonesPairScore self, SmoothingFunction f) -> LennardJonesPairScore"""
5993 this = _IMP_atom.new_LennardJonesPairScore(f)
5995 self.this.append(this)
5999 def set_repulsive_weight(self, repulsive_weight):
6000 """set_repulsive_weight(LennardJonesPairScore self, double repulsive_weight)"""
6001 return _IMP_atom.LennardJonesPairScore_set_repulsive_weight(self, repulsive_weight)
6004 def get_repulsive_weight(self):
6005 """get_repulsive_weight(LennardJonesPairScore self) -> double"""
6006 return _IMP_atom.LennardJonesPairScore_get_repulsive_weight(self)
6009 def set_attractive_weight(self, attractive_weight):
6010 """set_attractive_weight(LennardJonesPairScore self, double attractive_weight)"""
6011 return _IMP_atom.LennardJonesPairScore_set_attractive_weight(self, attractive_weight)
6014 def get_attractive_weight(self):
6015 """get_attractive_weight(LennardJonesPairScore self) -> double"""
6016 return _IMP_atom.LennardJonesPairScore_get_attractive_weight(self)
6019 def do_get_inputs(self, m, pis):
6020 """do_get_inputs(LennardJonesPairScore self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
6021 return _IMP_atom.LennardJonesPairScore_do_get_inputs(self, m, pis)
6024 def get_version_info(self):
6025 """get_version_info(LennardJonesPairScore self) -> VersionInfo"""
6026 return _IMP_atom.LennardJonesPairScore_get_version_info(self)
6030 """__str__(LennardJonesPairScore self) -> std::string"""
6031 return _IMP_atom.LennardJonesPairScore___str__(self)
6035 """__repr__(LennardJonesPairScore self) -> std::string"""
6036 return _IMP_atom.LennardJonesPairScore___repr__(self)
6041 return _object_cast_to_LennardJonesPairScore(o)
6043 LennardJonesPairScore_swigregister = _IMP_atom.LennardJonesPairScore_swigregister
6044 LennardJonesPairScore_swigregister(LennardJonesPairScore)
6047 """Proxy of C++ IMP::atom::LinearVelocity class"""
6048 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6050 def __init__(self, *args):
6052 __init__(IMP::atom::LinearVelocity self) -> LinearVelocity
6053 __init__(IMP::atom::LinearVelocity self, Model m, ParticleIndex id) -> LinearVelocity
6054 __init__(IMP::atom::LinearVelocity self, _ParticleAdaptor d) -> LinearVelocity
6056 this = _IMP_atom.new_LinearVelocity(*args)
6058 self.this.append(this)
6062 def get_is_setup(*args):
6064 get_is_setup(Model m, ParticleIndex pi) -> bool
6065 get_is_setup(_ParticleAdaptor p) -> bool
6067 return _IMP_atom.LinearVelocity_get_is_setup(*args)
6069 get_is_setup = staticmethod(get_is_setup)
6071 def show(self, *args):
6073 show(LinearVelocity self, _ostream out)
6074 show(LinearVelocity self)
6076 return _IMP_atom.LinearVelocity_show(self, *args)
6079 def setup_particle(*args):
6081 setup_particle(Model m, ParticleIndex pi) -> LinearVelocity
6082 setup_particle(_ParticleAdaptor decorator) -> LinearVelocity
6083 setup_particle(Model m, ParticleIndex pi, Vector3D v) -> LinearVelocity
6084 setup_particle(_ParticleAdaptor decorator, Vector3D v) -> LinearVelocity
6086 return _IMP_atom.LinearVelocity_setup_particle(*args)
6088 setup_particle = staticmethod(setup_particle)
6090 def set_velocity(self, v):
6091 """set_velocity(LinearVelocity self, Vector3D v)"""
6092 return _IMP_atom.LinearVelocity_set_velocity(self, v)
6095 def get_velocity(self):
6096 """get_velocity(LinearVelocity self) -> Vector3D"""
6097 return _IMP_atom.LinearVelocity_get_velocity(self)
6100 def add_attribute(self, *args):
6102 add_attribute(LinearVelocity self, FloatKey k, IMP::Float v, bool opt)
6103 add_attribute(LinearVelocity self, FloatKey a0, IMP::Float a1)
6104 add_attribute(LinearVelocity self, IntKey a0, IMP::Int a1)
6105 add_attribute(LinearVelocity self, FloatsKey a0, IMP::Floats a1)
6106 add_attribute(LinearVelocity self, IntsKey a0, IMP::Ints a1)
6107 add_attribute(LinearVelocity self, StringKey a0, IMP::String a1)
6108 add_attribute(LinearVelocity self, ParticleIndexKey a0, Particle a1)
6109 add_attribute(LinearVelocity self, ObjectKey a0, Object a1)
6111 return _IMP_atom.LinearVelocity_add_attribute(self, *args)
6114 def get_value(self, *args):
6116 get_value(LinearVelocity self, FloatKey a0) -> IMP::Float
6117 get_value(LinearVelocity self, IntKey a0) -> IMP::Int
6118 get_value(LinearVelocity self, FloatsKey a0) -> IMP::Floats
6119 get_value(LinearVelocity self, IntsKey a0) -> IMP::Ints
6120 get_value(LinearVelocity self, StringKey a0) -> IMP::String
6121 get_value(LinearVelocity self, ParticleIndexKey a0) -> Particle
6122 get_value(LinearVelocity self, ObjectKey a0) -> Object
6124 return _IMP_atom.LinearVelocity_get_value(self, *args)
6127 def set_value(self, *args):
6129 set_value(LinearVelocity self, FloatKey a0, IMP::Float a1)
6130 set_value(LinearVelocity self, IntKey a0, IMP::Int a1)
6131 set_value(LinearVelocity self, FloatsKey a0, IMP::Floats a1)
6132 set_value(LinearVelocity self, IntsKey a0, IMP::Ints a1)
6133 set_value(LinearVelocity self, StringKey a0, IMP::String a1)
6134 set_value(LinearVelocity self, ParticleIndexKey a0, Particle a1)
6135 set_value(LinearVelocity self, ObjectKey a0, Object a1)
6137 return _IMP_atom.LinearVelocity_set_value(self, *args)
6140 def remove_attribute(self, *args):
6142 remove_attribute(LinearVelocity self, FloatKey a0)
6143 remove_attribute(LinearVelocity self, IntKey a0)
6144 remove_attribute(LinearVelocity self, FloatsKey a0)
6145 remove_attribute(LinearVelocity self, IntsKey a0)
6146 remove_attribute(LinearVelocity self, StringKey a0)
6147 remove_attribute(LinearVelocity self, ParticleIndexKey a0)
6148 remove_attribute(LinearVelocity self, ObjectKey a0)
6150 return _IMP_atom.LinearVelocity_remove_attribute(self, *args)
6153 def has_attribute(self, *args):
6155 has_attribute(LinearVelocity self, FloatKey a0) -> bool
6156 has_attribute(LinearVelocity self, IntKey a0) -> bool
6157 has_attribute(LinearVelocity self, FloatsKey a0) -> bool
6158 has_attribute(LinearVelocity self, IntsKey a0) -> bool
6159 has_attribute(LinearVelocity self, StringKey a0) -> bool
6160 has_attribute(LinearVelocity self, ParticleIndexKey a0) -> bool
6161 has_attribute(LinearVelocity self, ObjectKey a0) -> bool
6163 return _IMP_atom.LinearVelocity_has_attribute(self, *args)
6166 def get_derivative(self, a0):
6167 """get_derivative(LinearVelocity self, FloatKey a0) -> double"""
6168 return _IMP_atom.LinearVelocity_get_derivative(self, a0)
6172 """get_name(LinearVelocity self) -> std::string"""
6173 return _IMP_atom.LinearVelocity_get_name(self)
6176 def clear_caches(self):
6177 """clear_caches(LinearVelocity self)"""
6178 return _IMP_atom.LinearVelocity_clear_caches(self)
6181 def set_name(self, a0):
6182 """set_name(LinearVelocity self, std::string a0)"""
6183 return _IMP_atom.LinearVelocity_set_name(self, a0)
6187 """set_check_level(LinearVelocity self, IMP::CheckLevel a0)"""
6188 return _IMP_atom.LinearVelocity_set_check_level(self, a0)
6191 def add_to_derivative(self, a0, a1, a2):
6192 """add_to_derivative(LinearVelocity self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6193 return _IMP_atom.LinearVelocity_add_to_derivative(self, a0, a1, a2)
6196 def set_is_optimized(self, a0, a1):
6197 """set_is_optimized(LinearVelocity self, FloatKey a0, bool a1)"""
6198 return _IMP_atom.LinearVelocity_set_is_optimized(self, a0, a1)
6201 def get_is_optimized(self, a0):
6202 """get_is_optimized(LinearVelocity self, FloatKey a0) -> bool"""
6203 return _IMP_atom.LinearVelocity_get_is_optimized(self, a0)
6207 """get_check_level(LinearVelocity self) -> IMP::CheckLevel"""
6208 return _IMP_atom.LinearVelocity_get_check_level(self)
6211 def __eq__(self, *args):
6213 __eq__(LinearVelocity self, LinearVelocity o) -> bool
6214 __eq__(LinearVelocity self, Particle d) -> bool
6216 return _IMP_atom.LinearVelocity___eq__(self, *args)
6219 def __ne__(self, *args):
6221 __ne__(LinearVelocity self, LinearVelocity o) -> bool
6222 __ne__(LinearVelocity self, Particle d) -> bool
6224 return _IMP_atom.LinearVelocity___ne__(self, *args)
6227 def __le__(self, *args):
6229 __le__(LinearVelocity self, LinearVelocity o) -> bool
6230 __le__(LinearVelocity self, Particle d) -> bool
6232 return _IMP_atom.LinearVelocity___le__(self, *args)
6235 def __lt__(self, *args):
6237 __lt__(LinearVelocity self, LinearVelocity o) -> bool
6238 __lt__(LinearVelocity self, Particle d) -> bool
6240 return _IMP_atom.LinearVelocity___lt__(self, *args)
6243 def __ge__(self, *args):
6245 __ge__(LinearVelocity self, LinearVelocity o) -> bool
6246 __ge__(LinearVelocity self, Particle d) -> bool
6248 return _IMP_atom.LinearVelocity___ge__(self, *args)
6251 def __gt__(self, *args):
6253 __gt__(LinearVelocity self, LinearVelocity o) -> bool
6254 __gt__(LinearVelocity self, Particle d) -> bool
6256 return _IMP_atom.LinearVelocity___gt__(self, *args)
6260 """__hash__(LinearVelocity self) -> std::size_t"""
6261 return _IMP_atom.LinearVelocity___hash__(self)
6265 """__str__(LinearVelocity self) -> std::string"""
6266 return _IMP_atom.LinearVelocity___str__(self)
6270 """__repr__(LinearVelocity self) -> std::string"""
6271 return _IMP_atom.LinearVelocity___repr__(self)
6273 __swig_destroy__ = _IMP_atom.delete_LinearVelocity
6274 __del__ =
lambda self:
None
6275 LinearVelocity_swigregister = _IMP_atom.LinearVelocity_swigregister
6276 LinearVelocity_swigregister(LinearVelocity)
6278 def LinearVelocity_get_is_setup(*args):
6280 get_is_setup(Model m, ParticleIndex pi) -> bool
6281 LinearVelocity_get_is_setup(_ParticleAdaptor p) -> bool
6283 return _IMP_atom.LinearVelocity_get_is_setup(*args)
6285 def LinearVelocity_setup_particle(*args):
6287 setup_particle(Model m, ParticleIndex pi) -> LinearVelocity
6288 setup_particle(_ParticleAdaptor decorator) -> LinearVelocity
6289 setup_particle(Model m, ParticleIndex pi, Vector3D v) -> LinearVelocity
6290 LinearVelocity_setup_particle(_ParticleAdaptor decorator, Vector3D v) -> LinearVelocity
6292 return _IMP_atom.LinearVelocity_setup_particle(*args)
6295 """Proxy of C++ IMP::atom::AngularVelocity class"""
6296 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6298 def __init__(self, *args):
6300 __init__(IMP::atom::AngularVelocity self) -> AngularVelocity
6301 __init__(IMP::atom::AngularVelocity self, Model m, ParticleIndex id) -> AngularVelocity
6302 __init__(IMP::atom::AngularVelocity self, _ParticleAdaptor d) -> AngularVelocity
6304 this = _IMP_atom.new_AngularVelocity(*args)
6306 self.this.append(this)
6310 def get_is_setup(*args):
6312 get_is_setup(Model m, ParticleIndex pi) -> bool
6313 get_is_setup(_ParticleAdaptor p) -> bool
6315 return _IMP_atom.AngularVelocity_get_is_setup(*args)
6317 get_is_setup = staticmethod(get_is_setup)
6319 def show(self, *args):
6321 show(AngularVelocity self, _ostream out)
6322 show(AngularVelocity self)
6324 return _IMP_atom.AngularVelocity_show(self, *args)
6327 def setup_particle(*args):
6329 setup_particle(Model m, ParticleIndex pi) -> AngularVelocity
6330 setup_particle(_ParticleAdaptor decorator) -> AngularVelocity
6331 setup_particle(Model m, ParticleIndex pi, Vector4D v) -> AngularVelocity
6332 setup_particle(_ParticleAdaptor decorator, Vector4D v) -> AngularVelocity
6334 return _IMP_atom.AngularVelocity_setup_particle(*args)
6336 setup_particle = staticmethod(setup_particle)
6338 def set_velocity(self, v):
6339 """set_velocity(AngularVelocity self, Vector4D v)"""
6340 return _IMP_atom.AngularVelocity_set_velocity(self, v)
6343 def get_velocity(self):
6344 """get_velocity(AngularVelocity self) -> Vector4D"""
6345 return _IMP_atom.AngularVelocity_get_velocity(self)
6348 def add_attribute(self, *args):
6350 add_attribute(AngularVelocity self, FloatKey k, IMP::Float v, bool opt)
6351 add_attribute(AngularVelocity self, FloatKey a0, IMP::Float a1)
6352 add_attribute(AngularVelocity self, IntKey a0, IMP::Int a1)
6353 add_attribute(AngularVelocity self, FloatsKey a0, IMP::Floats a1)
6354 add_attribute(AngularVelocity self, IntsKey a0, IMP::Ints a1)
6355 add_attribute(AngularVelocity self, StringKey a0, IMP::String a1)
6356 add_attribute(AngularVelocity self, ParticleIndexKey a0, Particle a1)
6357 add_attribute(AngularVelocity self, ObjectKey a0, Object a1)
6359 return _IMP_atom.AngularVelocity_add_attribute(self, *args)
6362 def get_value(self, *args):
6364 get_value(AngularVelocity self, FloatKey a0) -> IMP::Float
6365 get_value(AngularVelocity self, IntKey a0) -> IMP::Int
6366 get_value(AngularVelocity self, FloatsKey a0) -> IMP::Floats
6367 get_value(AngularVelocity self, IntsKey a0) -> IMP::Ints
6368 get_value(AngularVelocity self, StringKey a0) -> IMP::String
6369 get_value(AngularVelocity self, ParticleIndexKey a0) -> Particle
6370 get_value(AngularVelocity self, ObjectKey a0) -> Object
6372 return _IMP_atom.AngularVelocity_get_value(self, *args)
6375 def set_value(self, *args):
6377 set_value(AngularVelocity self, FloatKey a0, IMP::Float a1)
6378 set_value(AngularVelocity self, IntKey a0, IMP::Int a1)
6379 set_value(AngularVelocity self, FloatsKey a0, IMP::Floats a1)
6380 set_value(AngularVelocity self, IntsKey a0, IMP::Ints a1)
6381 set_value(AngularVelocity self, StringKey a0, IMP::String a1)
6382 set_value(AngularVelocity self, ParticleIndexKey a0, Particle a1)
6383 set_value(AngularVelocity self, ObjectKey a0, Object a1)
6385 return _IMP_atom.AngularVelocity_set_value(self, *args)
6388 def remove_attribute(self, *args):
6390 remove_attribute(AngularVelocity self, FloatKey a0)
6391 remove_attribute(AngularVelocity self, IntKey a0)
6392 remove_attribute(AngularVelocity self, FloatsKey a0)
6393 remove_attribute(AngularVelocity self, IntsKey a0)
6394 remove_attribute(AngularVelocity self, StringKey a0)
6395 remove_attribute(AngularVelocity self, ParticleIndexKey a0)
6396 remove_attribute(AngularVelocity self, ObjectKey a0)
6398 return _IMP_atom.AngularVelocity_remove_attribute(self, *args)
6401 def has_attribute(self, *args):
6403 has_attribute(AngularVelocity self, FloatKey a0) -> bool
6404 has_attribute(AngularVelocity self, IntKey a0) -> bool
6405 has_attribute(AngularVelocity self, FloatsKey a0) -> bool
6406 has_attribute(AngularVelocity self, IntsKey a0) -> bool
6407 has_attribute(AngularVelocity self, StringKey a0) -> bool
6408 has_attribute(AngularVelocity self, ParticleIndexKey a0) -> bool
6409 has_attribute(AngularVelocity self, ObjectKey a0) -> bool
6411 return _IMP_atom.AngularVelocity_has_attribute(self, *args)
6414 def get_derivative(self, a0):
6415 """get_derivative(AngularVelocity self, FloatKey a0) -> double"""
6416 return _IMP_atom.AngularVelocity_get_derivative(self, a0)
6420 """get_name(AngularVelocity self) -> std::string"""
6421 return _IMP_atom.AngularVelocity_get_name(self)
6424 def clear_caches(self):
6425 """clear_caches(AngularVelocity self)"""
6426 return _IMP_atom.AngularVelocity_clear_caches(self)
6429 def set_name(self, a0):
6430 """set_name(AngularVelocity self, std::string a0)"""
6431 return _IMP_atom.AngularVelocity_set_name(self, a0)
6435 """set_check_level(AngularVelocity self, IMP::CheckLevel a0)"""
6436 return _IMP_atom.AngularVelocity_set_check_level(self, a0)
6439 def add_to_derivative(self, a0, a1, a2):
6440 """add_to_derivative(AngularVelocity self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6441 return _IMP_atom.AngularVelocity_add_to_derivative(self, a0, a1, a2)
6444 def set_is_optimized(self, a0, a1):
6445 """set_is_optimized(AngularVelocity self, FloatKey a0, bool a1)"""
6446 return _IMP_atom.AngularVelocity_set_is_optimized(self, a0, a1)
6449 def get_is_optimized(self, a0):
6450 """get_is_optimized(AngularVelocity self, FloatKey a0) -> bool"""
6451 return _IMP_atom.AngularVelocity_get_is_optimized(self, a0)
6455 """get_check_level(AngularVelocity self) -> IMP::CheckLevel"""
6456 return _IMP_atom.AngularVelocity_get_check_level(self)
6459 def __eq__(self, *args):
6461 __eq__(AngularVelocity self, AngularVelocity o) -> bool
6462 __eq__(AngularVelocity self, Particle d) -> bool
6464 return _IMP_atom.AngularVelocity___eq__(self, *args)
6467 def __ne__(self, *args):
6469 __ne__(AngularVelocity self, AngularVelocity o) -> bool
6470 __ne__(AngularVelocity self, Particle d) -> bool
6472 return _IMP_atom.AngularVelocity___ne__(self, *args)
6475 def __le__(self, *args):
6477 __le__(AngularVelocity self, AngularVelocity o) -> bool
6478 __le__(AngularVelocity self, Particle d) -> bool
6480 return _IMP_atom.AngularVelocity___le__(self, *args)
6483 def __lt__(self, *args):
6485 __lt__(AngularVelocity self, AngularVelocity o) -> bool
6486 __lt__(AngularVelocity self, Particle d) -> bool
6488 return _IMP_atom.AngularVelocity___lt__(self, *args)
6491 def __ge__(self, *args):
6493 __ge__(AngularVelocity self, AngularVelocity o) -> bool
6494 __ge__(AngularVelocity self, Particle d) -> bool
6496 return _IMP_atom.AngularVelocity___ge__(self, *args)
6499 def __gt__(self, *args):
6501 __gt__(AngularVelocity self, AngularVelocity o) -> bool
6502 __gt__(AngularVelocity self, Particle d) -> bool
6504 return _IMP_atom.AngularVelocity___gt__(self, *args)
6508 """__hash__(AngularVelocity self) -> std::size_t"""
6509 return _IMP_atom.AngularVelocity___hash__(self)
6513 """__str__(AngularVelocity self) -> std::string"""
6514 return _IMP_atom.AngularVelocity___str__(self)
6518 """__repr__(AngularVelocity self) -> std::string"""
6519 return _IMP_atom.AngularVelocity___repr__(self)
6521 __swig_destroy__ = _IMP_atom.delete_AngularVelocity
6522 __del__ =
lambda self:
None
6523 AngularVelocity_swigregister = _IMP_atom.AngularVelocity_swigregister
6524 AngularVelocity_swigregister(AngularVelocity)
6526 def AngularVelocity_get_is_setup(*args):
6528 get_is_setup(Model m, ParticleIndex pi) -> bool
6529 AngularVelocity_get_is_setup(_ParticleAdaptor p) -> bool
6531 return _IMP_atom.AngularVelocity_get_is_setup(*args)
6533 def AngularVelocity_setup_particle(*args):
6535 setup_particle(Model m, ParticleIndex pi) -> AngularVelocity
6536 setup_particle(_ParticleAdaptor decorator) -> AngularVelocity
6537 setup_particle(Model m, ParticleIndex pi, Vector4D v) -> AngularVelocity
6538 AngularVelocity_setup_particle(_ParticleAdaptor decorator, Vector4D v) -> AngularVelocity
6540 return _IMP_atom.AngularVelocity_setup_particle(*args)
6542 class MolecularDynamics(Simulator):
6543 """Proxy of C++ IMP::atom::MolecularDynamics class"""
6544 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6546 def __init__(self, m):
6547 """__init__(IMP::atom::MolecularDynamics self, Model m) -> MolecularDynamics"""
6548 this = _IMP_atom.new_MolecularDynamics(m)
6550 self.this.append(this)
6554 def get_kinetic_energy(self):
6555 """get_kinetic_energy(MolecularDynamics self) -> IMP::Float"""
6556 return _IMP_atom.MolecularDynamics_get_kinetic_energy(self)
6559 def get_kinetic_temperature(self, ekinetic):
6560 """get_kinetic_temperature(MolecularDynamics self, IMP::Float ekinetic) -> IMP::Float"""
6561 return _IMP_atom.MolecularDynamics_get_kinetic_temperature(self, ekinetic)
6564 def set_velocity_cap(self, velocity_cap):
6565 """set_velocity_cap(MolecularDynamics self, IMP::Float velocity_cap)"""
6566 return _IMP_atom.MolecularDynamics_set_velocity_cap(self, velocity_cap)
6569 def assign_velocities(self, temperature):
6570 """assign_velocities(MolecularDynamics self, IMP::Float temperature)"""
6571 return _IMP_atom.MolecularDynamics_assign_velocities(self, temperature)
6574 def setup(self, ps):
6575 """setup(MolecularDynamics self, IMP::ParticleIndexes const & ps)"""
6576 return _IMP_atom.MolecularDynamics_setup(self, ps)
6579 def do_step(self, sc, dt):
6580 """do_step(MolecularDynamics self, IMP::ParticleIndexes const & sc, double dt) -> double"""
6581 return _IMP_atom.MolecularDynamics_do_step(self, sc, dt)
6584 def get_is_simulation_particle(self, p):
6585 """get_is_simulation_particle(MolecularDynamics self, ParticleIndex p) -> bool"""
6586 return _IMP_atom.MolecularDynamics_get_is_simulation_particle(self, p)
6589 def get_version_info(self):
6590 """get_version_info(MolecularDynamics self) -> VersionInfo"""
6591 return _IMP_atom.MolecularDynamics_get_version_info(self)
6595 """__str__(MolecularDynamics self) -> std::string"""
6596 return _IMP_atom.MolecularDynamics___str__(self)
6600 """__repr__(MolecularDynamics self) -> std::string"""
6601 return _IMP_atom.MolecularDynamics___repr__(self)
6606 return _object_cast_to_MolecularDynamics(o)
6608 MolecularDynamics_swigregister = _IMP_atom.MolecularDynamics_swigregister
6609 MolecularDynamics_swigregister(MolecularDynamics)
6612 """Proxy of C++ IMP::atom::VelocityScalingOptimizerState class"""
6613 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6615 def __init__(self, m, pis, temperature):
6616 """__init__(IMP::atom::VelocityScalingOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature) -> VelocityScalingOptimizerState"""
6617 this = _IMP_atom.new_VelocityScalingOptimizerState(m, pis, temperature)
6619 self.this.append(this)
6623 def set_particles(self, pis):
6624 """set_particles(VelocityScalingOptimizerState self, IMP::Particles const & pis)"""
6625 return _IMP_atom.VelocityScalingOptimizerState_set_particles(self, pis)
6628 def set_temperature(self, temperature):
6629 """set_temperature(VelocityScalingOptimizerState self, IMP::Float temperature)"""
6630 return _IMP_atom.VelocityScalingOptimizerState_set_temperature(self, temperature)
6633 def rescale_velocities(self):
6634 """rescale_velocities(VelocityScalingOptimizerState self)"""
6635 return _IMP_atom.VelocityScalingOptimizerState_rescale_velocities(self)
6638 def get_version_info(self):
6639 """get_version_info(VelocityScalingOptimizerState self) -> VersionInfo"""
6640 return _IMP_atom.VelocityScalingOptimizerState_get_version_info(self)
6644 """__str__(VelocityScalingOptimizerState self) -> std::string"""
6645 return _IMP_atom.VelocityScalingOptimizerState___str__(self)
6649 """__repr__(VelocityScalingOptimizerState self) -> std::string"""
6650 return _IMP_atom.VelocityScalingOptimizerState___repr__(self)
6655 return _object_cast_to_VelocityScalingOptimizerState(o)
6657 VelocityScalingOptimizerState_swigregister = _IMP_atom.VelocityScalingOptimizerState_swigregister
6658 VelocityScalingOptimizerState_swigregister(VelocityScalingOptimizerState)
6660 class Fragment(Hierarchy):
6661 """Proxy of C++ IMP::atom::Fragment class"""
6662 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6664 def set_residue_indexes(self, o):
6665 """set_residue_indexes(Fragment self, IMP::Ints o)"""
6666 return _IMP_atom.Fragment_set_residue_indexes(self, o)
6669 def get_residue_indexes(self):
6670 """get_residue_indexes(Fragment self) -> IMP::Ints"""
6671 return _IMP_atom.Fragment_get_residue_indexes(self)
6674 def get_contains_residue(self, rindex):
6675 """get_contains_residue(Fragment self, int rindex) -> bool"""
6676 return _IMP_atom.Fragment_get_contains_residue(self, rindex)
6679 def get_contains_any_sorted_residue(self, rinds):
6680 """get_contains_any_sorted_residue(Fragment self, IMP::Ints const & rinds) -> bool"""
6681 return _IMP_atom.Fragment_get_contains_any_sorted_residue(self, rinds)
6684 def __init__(self, *args):
6686 __init__(IMP::atom::Fragment self) -> Fragment
6687 __init__(IMP::atom::Fragment self, Model m, ParticleIndex id) -> Fragment
6688 __init__(IMP::atom::Fragment self, _ParticleAdaptor d) -> Fragment
6690 this = _IMP_atom.new_Fragment(*args)
6692 self.this.append(this)
6696 def get_is_setup(*args):
6698 get_is_setup(Model m, ParticleIndex pi) -> bool
6699 get_is_setup(_ParticleAdaptor p) -> bool
6701 return _IMP_atom.Fragment_get_is_setup(*args)
6703 get_is_setup = staticmethod(get_is_setup)
6705 def show(self, *args):
6707 show(Fragment self, _ostream out)
6710 return _IMP_atom.Fragment_show(self, *args)
6713 def setup_particle(*args):
6715 setup_particle(Model m, ParticleIndex pi) -> Fragment
6716 setup_particle(_ParticleAdaptor decorator) -> Fragment
6717 setup_particle(Model m, ParticleIndex pi, Fragment other) -> Fragment
6718 setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
6719 setup_particle(Model m, ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
6720 setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
6722 return _IMP_atom.Fragment_setup_particle(*args)
6724 setup_particle = staticmethod(setup_particle)
6726 def add_attribute(self, *args):
6728 add_attribute(Fragment self, FloatKey k, IMP::Float v, bool opt)
6729 add_attribute(Fragment self, FloatKey a0, IMP::Float a1)
6730 add_attribute(Fragment self, IntKey a0, IMP::Int a1)
6731 add_attribute(Fragment self, FloatsKey a0, IMP::Floats a1)
6732 add_attribute(Fragment self, IntsKey a0, IMP::Ints a1)
6733 add_attribute(Fragment self, StringKey a0, IMP::String a1)
6734 add_attribute(Fragment self, ParticleIndexKey a0, Particle a1)
6735 add_attribute(Fragment self, ObjectKey a0, Object a1)
6737 return _IMP_atom.Fragment_add_attribute(self, *args)
6740 def get_value(self, *args):
6742 get_value(Fragment self, FloatKey a0) -> IMP::Float
6743 get_value(Fragment self, IntKey a0) -> IMP::Int
6744 get_value(Fragment self, FloatsKey a0) -> IMP::Floats
6745 get_value(Fragment self, IntsKey a0) -> IMP::Ints
6746 get_value(Fragment self, StringKey a0) -> IMP::String
6747 get_value(Fragment self, ParticleIndexKey a0) -> Particle
6748 get_value(Fragment self, ObjectKey a0) -> Object
6750 return _IMP_atom.Fragment_get_value(self, *args)
6753 def set_value(self, *args):
6755 set_value(Fragment self, FloatKey a0, IMP::Float a1)
6756 set_value(Fragment self, IntKey a0, IMP::Int a1)
6757 set_value(Fragment self, FloatsKey a0, IMP::Floats a1)
6758 set_value(Fragment self, IntsKey a0, IMP::Ints a1)
6759 set_value(Fragment self, StringKey a0, IMP::String a1)
6760 set_value(Fragment self, ParticleIndexKey a0, Particle a1)
6761 set_value(Fragment self, ObjectKey a0, Object a1)
6763 return _IMP_atom.Fragment_set_value(self, *args)
6766 def remove_attribute(self, *args):
6768 remove_attribute(Fragment self, FloatKey a0)
6769 remove_attribute(Fragment self, IntKey a0)
6770 remove_attribute(Fragment self, FloatsKey a0)
6771 remove_attribute(Fragment self, IntsKey a0)
6772 remove_attribute(Fragment self, StringKey a0)
6773 remove_attribute(Fragment self, ParticleIndexKey a0)
6774 remove_attribute(Fragment self, ObjectKey a0)
6776 return _IMP_atom.Fragment_remove_attribute(self, *args)
6779 def has_attribute(self, *args):
6781 has_attribute(Fragment self, FloatKey a0) -> bool
6782 has_attribute(Fragment self, IntKey a0) -> bool
6783 has_attribute(Fragment self, FloatsKey a0) -> bool
6784 has_attribute(Fragment self, IntsKey a0) -> bool
6785 has_attribute(Fragment self, StringKey a0) -> bool
6786 has_attribute(Fragment self, ParticleIndexKey a0) -> bool
6787 has_attribute(Fragment self, ObjectKey a0) -> bool
6789 return _IMP_atom.Fragment_has_attribute(self, *args)
6792 def get_derivative(self, a0):
6793 """get_derivative(Fragment self, FloatKey a0) -> double"""
6794 return _IMP_atom.Fragment_get_derivative(self, a0)
6798 """get_name(Fragment self) -> std::string"""
6799 return _IMP_atom.Fragment_get_name(self)
6802 def clear_caches(self):
6803 """clear_caches(Fragment self)"""
6804 return _IMP_atom.Fragment_clear_caches(self)
6807 def set_name(self, a0):
6808 """set_name(Fragment self, std::string a0)"""
6809 return _IMP_atom.Fragment_set_name(self, a0)
6813 """set_check_level(Fragment self, IMP::CheckLevel a0)"""
6814 return _IMP_atom.Fragment_set_check_level(self, a0)
6817 def add_to_derivative(self, a0, a1, a2):
6818 """add_to_derivative(Fragment self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
6819 return _IMP_atom.Fragment_add_to_derivative(self, a0, a1, a2)
6822 def set_is_optimized(self, a0, a1):
6823 """set_is_optimized(Fragment self, FloatKey a0, bool a1)"""
6824 return _IMP_atom.Fragment_set_is_optimized(self, a0, a1)
6827 def get_is_optimized(self, a0):
6828 """get_is_optimized(Fragment self, FloatKey a0) -> bool"""
6829 return _IMP_atom.Fragment_get_is_optimized(self, a0)
6833 """get_check_level(Fragment self) -> IMP::CheckLevel"""
6834 return _IMP_atom.Fragment_get_check_level(self)
6837 def __eq__(self, *args):
6839 __eq__(Fragment self, Fragment o) -> bool
6840 __eq__(Fragment self, Particle d) -> bool
6842 return _IMP_atom.Fragment___eq__(self, *args)
6845 def __ne__(self, *args):
6847 __ne__(Fragment self, Fragment o) -> bool
6848 __ne__(Fragment self, Particle d) -> bool
6850 return _IMP_atom.Fragment___ne__(self, *args)
6853 def __le__(self, *args):
6855 __le__(Fragment self, Fragment o) -> bool
6856 __le__(Fragment self, Particle d) -> bool
6858 return _IMP_atom.Fragment___le__(self, *args)
6861 def __lt__(self, *args):
6863 __lt__(Fragment self, Fragment o) -> bool
6864 __lt__(Fragment self, Particle d) -> bool
6866 return _IMP_atom.Fragment___lt__(self, *args)
6869 def __ge__(self, *args):
6871 __ge__(Fragment self, Fragment o) -> bool
6872 __ge__(Fragment self, Particle d) -> bool
6874 return _IMP_atom.Fragment___ge__(self, *args)
6877 def __gt__(self, *args):
6879 __gt__(Fragment self, Fragment o) -> bool
6880 __gt__(Fragment self, Particle d) -> bool
6882 return _IMP_atom.Fragment___gt__(self, *args)
6886 """__hash__(Fragment self) -> std::size_t"""
6887 return _IMP_atom.Fragment___hash__(self)
6891 """__str__(Fragment self) -> std::string"""
6892 return _IMP_atom.Fragment___str__(self)
6896 """__repr__(Fragment self) -> std::string"""
6897 return _IMP_atom.Fragment___repr__(self)
6899 __swig_destroy__ = _IMP_atom.delete_Fragment
6900 __del__ =
lambda self:
None
6901 Fragment_swigregister = _IMP_atom.Fragment_swigregister
6902 Fragment_swigregister(Fragment)
6904 def Fragment_get_is_setup(*args):
6906 get_is_setup(Model m, ParticleIndex pi) -> bool
6907 Fragment_get_is_setup(_ParticleAdaptor p) -> bool
6909 return _IMP_atom.Fragment_get_is_setup(*args)
6911 def Fragment_setup_particle(*args):
6913 setup_particle(Model m, ParticleIndex pi) -> Fragment
6914 setup_particle(_ParticleAdaptor decorator) -> Fragment
6915 setup_particle(Model m, ParticleIndex pi, Fragment other) -> Fragment
6916 setup_particle(_ParticleAdaptor decorator, Fragment other) -> Fragment
6917 setup_particle(Model m, ParticleIndex pi, IMP::Ints residue_indexes) -> Fragment
6918 Fragment_setup_particle(_ParticleAdaptor decorator, IMP::Ints residue_indexes) -> Fragment
6920 return _IMP_atom.Fragment_setup_particle(*args)
6923 """Proxy of C++ IMP::atom::StereochemistryPairFilter class"""
6924 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6927 """__init__(IMP::atom::StereochemistryPairFilter self) -> StereochemistryPairFilter"""
6928 this = _IMP_atom.new_StereochemistryPairFilter()
6930 self.this.append(this)
6934 def set_bonds(self, bonds):
6935 """set_bonds(StereochemistryPairFilter self, IMP::Particles const & bonds)"""
6936 return _IMP_atom.StereochemistryPairFilter_set_bonds(self, bonds)
6939 def set_angles(self, angles):
6940 """set_angles(StereochemistryPairFilter self, IMP::Particles const & angles)"""
6941 return _IMP_atom.StereochemistryPairFilter_set_angles(self, angles)
6944 def set_dihedrals(self, dihedrals):
6945 """set_dihedrals(StereochemistryPairFilter self, IMP::Particles const & dihedrals)"""
6946 return _IMP_atom.StereochemistryPairFilter_set_dihedrals(self, dihedrals)
6949 def do_get_inputs(self, m, pis):
6950 """do_get_inputs(StereochemistryPairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
6951 return _IMP_atom.StereochemistryPairFilter_do_get_inputs(self, m, pis)
6954 def get_value(self, *args):
6956 get_value(StereochemistryPairFilter self, IMP::ParticlePair const & a) -> int
6957 get_value(StereochemistryPairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
6959 return _IMP_atom.StereochemistryPairFilter_get_value(self, *args)
6962 def get_value_index(self, *args):
6964 get_value_index(StereochemistryPairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
6965 get_value_index(StereochemistryPairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
6967 return _IMP_atom.StereochemistryPairFilter_get_value_index(self, *args)
6970 def get_version_info(self):
6971 """get_version_info(StereochemistryPairFilter self) -> VersionInfo"""
6972 return _IMP_atom.StereochemistryPairFilter_get_version_info(self)
6976 """__str__(StereochemistryPairFilter self) -> std::string"""
6977 return _IMP_atom.StereochemistryPairFilter___str__(self)
6981 """__repr__(StereochemistryPairFilter self) -> std::string"""
6982 return _IMP_atom.StereochemistryPairFilter___repr__(self)
6987 return _object_cast_to_StereochemistryPairFilter(o)
6989 StereochemistryPairFilter_swigregister = _IMP_atom.StereochemistryPairFilter_swigregister
6990 StereochemistryPairFilter_swigregister(StereochemistryPairFilter)
6993 """Proxy of C++ IMP::atom::SoapPairFilter class"""
6994 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
6996 def __init__(self, library):
6997 """__init__(IMP::atom::SoapPairFilter self, std::string library) -> SoapPairFilter"""
6998 this = _IMP_atom.new_SoapPairFilter(library)
7000 self.this.append(this)
7004 def do_get_inputs(self, m, pis):
7005 """do_get_inputs(SoapPairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7006 return _IMP_atom.SoapPairFilter_do_get_inputs(self, m, pis)
7009 def get_value(self, *args):
7011 get_value(SoapPairFilter self, IMP::ParticlePair const & a) -> int
7012 get_value(SoapPairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
7014 return _IMP_atom.SoapPairFilter_get_value(self, *args)
7017 def get_value_index(self, *args):
7019 get_value_index(SoapPairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
7020 get_value_index(SoapPairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
7022 return _IMP_atom.SoapPairFilter_get_value_index(self, *args)
7025 def get_version_info(self):
7026 """get_version_info(SoapPairFilter self) -> VersionInfo"""
7027 return _IMP_atom.SoapPairFilter_get_version_info(self)
7031 """__str__(SoapPairFilter self) -> std::string"""
7032 return _IMP_atom.SoapPairFilter___str__(self)
7036 """__repr__(SoapPairFilter self) -> std::string"""
7037 return _IMP_atom.SoapPairFilter___repr__(self)
7042 return _object_cast_to_SoapPairFilter(o)
7044 SoapPairFilter_swigregister = _IMP_atom.SoapPairFilter_swigregister
7045 SoapPairFilter_swigregister(SoapPairFilter)
7048 """Proxy of C++ IMP::atom::Mass class"""
7049 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7052 """get_mass(Mass self) -> IMP::Float"""
7053 return _IMP_atom.Mass_get_mass(self)
7056 def set_mass(self, d):
7057 """set_mass(Mass self, IMP::Float d)"""
7058 return _IMP_atom.Mass_set_mass(self, d)
7061 def __init__(self, *args):
7063 __init__(IMP::atom::Mass self) -> Mass
7064 __init__(IMP::atom::Mass self, Model m, ParticleIndex id) -> Mass
7065 __init__(IMP::atom::Mass self, _ParticleAdaptor d) -> Mass
7067 this = _IMP_atom.new_Mass(*args)
7069 self.this.append(this)
7073 def get_is_setup(*args):
7075 get_is_setup(Model m, ParticleIndex pi) -> bool
7076 get_is_setup(_ParticleAdaptor p) -> bool
7078 return _IMP_atom.Mass_get_is_setup(*args)
7080 get_is_setup = staticmethod(get_is_setup)
7082 def show(self, *args):
7084 show(Mass self, _ostream out)
7087 return _IMP_atom.Mass_show(self, *args)
7090 def setup_particle(*args):
7092 setup_particle(Model m, ParticleIndex pi, IMP::Float mass) -> Mass
7093 setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
7094 setup_particle(Model m, ParticleIndex pi, Mass other) -> Mass
7095 setup_particle(_ParticleAdaptor decorator, Mass other) -> Mass
7097 return _IMP_atom.Mass_setup_particle(*args)
7099 setup_particle = staticmethod(setup_particle)
7102 """get_mass_key() -> FloatKey"""
7103 return _IMP_atom.Mass_get_mass_key()
7105 get_mass_key = staticmethod(get_mass_key)
7107 def add_attribute(self, *args):
7109 add_attribute(Mass self, FloatKey k, IMP::Float v, bool opt)
7110 add_attribute(Mass self, FloatKey a0, IMP::Float a1)
7111 add_attribute(Mass self, IntKey a0, IMP::Int a1)
7112 add_attribute(Mass self, FloatsKey a0, IMP::Floats a1)
7113 add_attribute(Mass self, IntsKey a0, IMP::Ints a1)
7114 add_attribute(Mass self, StringKey a0, IMP::String a1)
7115 add_attribute(Mass self, ParticleIndexKey a0, Particle a1)
7116 add_attribute(Mass self, ObjectKey a0, Object a1)
7118 return _IMP_atom.Mass_add_attribute(self, *args)
7121 def get_value(self, *args):
7123 get_value(Mass self, FloatKey a0) -> IMP::Float
7124 get_value(Mass self, IntKey a0) -> IMP::Int
7125 get_value(Mass self, FloatsKey a0) -> IMP::Floats
7126 get_value(Mass self, IntsKey a0) -> IMP::Ints
7127 get_value(Mass self, StringKey a0) -> IMP::String
7128 get_value(Mass self, ParticleIndexKey a0) -> Particle
7129 get_value(Mass self, ObjectKey a0) -> Object
7131 return _IMP_atom.Mass_get_value(self, *args)
7134 def set_value(self, *args):
7136 set_value(Mass self, FloatKey a0, IMP::Float a1)
7137 set_value(Mass self, IntKey a0, IMP::Int a1)
7138 set_value(Mass self, FloatsKey a0, IMP::Floats a1)
7139 set_value(Mass self, IntsKey a0, IMP::Ints a1)
7140 set_value(Mass self, StringKey a0, IMP::String a1)
7141 set_value(Mass self, ParticleIndexKey a0, Particle a1)
7142 set_value(Mass self, ObjectKey a0, Object a1)
7144 return _IMP_atom.Mass_set_value(self, *args)
7147 def remove_attribute(self, *args):
7149 remove_attribute(Mass self, FloatKey a0)
7150 remove_attribute(Mass self, IntKey a0)
7151 remove_attribute(Mass self, FloatsKey a0)
7152 remove_attribute(Mass self, IntsKey a0)
7153 remove_attribute(Mass self, StringKey a0)
7154 remove_attribute(Mass self, ParticleIndexKey a0)
7155 remove_attribute(Mass self, ObjectKey a0)
7157 return _IMP_atom.Mass_remove_attribute(self, *args)
7160 def has_attribute(self, *args):
7162 has_attribute(Mass self, FloatKey a0) -> bool
7163 has_attribute(Mass self, IntKey a0) -> bool
7164 has_attribute(Mass self, FloatsKey a0) -> bool
7165 has_attribute(Mass self, IntsKey a0) -> bool
7166 has_attribute(Mass self, StringKey a0) -> bool
7167 has_attribute(Mass self, ParticleIndexKey a0) -> bool
7168 has_attribute(Mass self, ObjectKey a0) -> bool
7170 return _IMP_atom.Mass_has_attribute(self, *args)
7173 def get_derivative(self, a0):
7174 """get_derivative(Mass self, FloatKey a0) -> double"""
7175 return _IMP_atom.Mass_get_derivative(self, a0)
7179 """get_name(Mass self) -> std::string"""
7180 return _IMP_atom.Mass_get_name(self)
7183 def clear_caches(self):
7184 """clear_caches(Mass self)"""
7185 return _IMP_atom.Mass_clear_caches(self)
7188 def set_name(self, a0):
7189 """set_name(Mass self, std::string a0)"""
7190 return _IMP_atom.Mass_set_name(self, a0)
7194 """set_check_level(Mass self, IMP::CheckLevel a0)"""
7195 return _IMP_atom.Mass_set_check_level(self, a0)
7198 def add_to_derivative(self, a0, a1, a2):
7199 """add_to_derivative(Mass self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7200 return _IMP_atom.Mass_add_to_derivative(self, a0, a1, a2)
7203 def set_is_optimized(self, a0, a1):
7204 """set_is_optimized(Mass self, FloatKey a0, bool a1)"""
7205 return _IMP_atom.Mass_set_is_optimized(self, a0, a1)
7208 def get_is_optimized(self, a0):
7209 """get_is_optimized(Mass self, FloatKey a0) -> bool"""
7210 return _IMP_atom.Mass_get_is_optimized(self, a0)
7214 """get_check_level(Mass self) -> IMP::CheckLevel"""
7215 return _IMP_atom.Mass_get_check_level(self)
7218 def __eq__(self, *args):
7220 __eq__(Mass self, Mass o) -> bool
7221 __eq__(Mass self, Particle d) -> bool
7223 return _IMP_atom.Mass___eq__(self, *args)
7226 def __ne__(self, *args):
7228 __ne__(Mass self, Mass o) -> bool
7229 __ne__(Mass self, Particle d) -> bool
7231 return _IMP_atom.Mass___ne__(self, *args)
7234 def __le__(self, *args):
7236 __le__(Mass self, Mass o) -> bool
7237 __le__(Mass self, Particle d) -> bool
7239 return _IMP_atom.Mass___le__(self, *args)
7242 def __lt__(self, *args):
7244 __lt__(Mass self, Mass o) -> bool
7245 __lt__(Mass self, Particle d) -> bool
7247 return _IMP_atom.Mass___lt__(self, *args)
7250 def __ge__(self, *args):
7252 __ge__(Mass self, Mass o) -> bool
7253 __ge__(Mass self, Particle d) -> bool
7255 return _IMP_atom.Mass___ge__(self, *args)
7258 def __gt__(self, *args):
7260 __gt__(Mass self, Mass o) -> bool
7261 __gt__(Mass self, Particle d) -> bool
7263 return _IMP_atom.Mass___gt__(self, *args)
7267 """__hash__(Mass self) -> std::size_t"""
7268 return _IMP_atom.Mass___hash__(self)
7272 """__str__(Mass self) -> std::string"""
7273 return _IMP_atom.Mass___str__(self)
7277 """__repr__(Mass self) -> std::string"""
7278 return _IMP_atom.Mass___repr__(self)
7280 __swig_destroy__ = _IMP_atom.delete_Mass
7281 __del__ =
lambda self:
None
7282 Mass_swigregister = _IMP_atom.Mass_swigregister
7283 Mass_swigregister(Mass)
7285 def Mass_get_is_setup(*args):
7287 get_is_setup(Model m, ParticleIndex pi) -> bool
7288 Mass_get_is_setup(_ParticleAdaptor p) -> bool
7290 return _IMP_atom.Mass_get_is_setup(*args)
7292 def Mass_setup_particle(*args):
7294 setup_particle(Model m, ParticleIndex pi, IMP::Float mass) -> Mass
7295 setup_particle(_ParticleAdaptor decorator, IMP::Float mass) -> Mass
7296 setup_particle(Model m, ParticleIndex pi, Mass other) -> Mass
7297 Mass_setup_particle(_ParticleAdaptor decorator, Mass other) -> Mass
7299 return _IMP_atom.Mass_setup_particle(*args)
7301 def Mass_get_mass_key():
7302 """Mass_get_mass_key() -> FloatKey"""
7303 return _IMP_atom.Mass_get_mass_key()
7306 """Proxy of C++ IMP::atom::BondedPairFilter class"""
7307 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7310 """__init__(IMP::atom::BondedPairFilter self) -> BondedPairFilter"""
7311 this = _IMP_atom.new_BondedPairFilter()
7313 self.this.append(this)
7317 def do_get_inputs(self, m, pis):
7318 """do_get_inputs(BondedPairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7319 return _IMP_atom.BondedPairFilter_do_get_inputs(self, m, pis)
7322 def get_value(self, *args):
7324 get_value(BondedPairFilter self, IMP::ParticlePair const & a) -> int
7325 get_value(BondedPairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
7327 return _IMP_atom.BondedPairFilter_get_value(self, *args)
7330 def get_value_index(self, *args):
7332 get_value_index(BondedPairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
7333 get_value_index(BondedPairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
7335 return _IMP_atom.BondedPairFilter_get_value_index(self, *args)
7338 def get_version_info(self):
7339 """get_version_info(BondedPairFilter self) -> VersionInfo"""
7340 return _IMP_atom.BondedPairFilter_get_version_info(self)
7344 """__str__(BondedPairFilter self) -> std::string"""
7345 return _IMP_atom.BondedPairFilter___str__(self)
7349 """__repr__(BondedPairFilter self) -> std::string"""
7350 return _IMP_atom.BondedPairFilter___repr__(self)
7355 return _object_cast_to_BondedPairFilter(o)
7357 BondedPairFilter_swigregister = _IMP_atom.BondedPairFilter_swigregister
7358 BondedPairFilter_swigregister(BondedPairFilter)
7361 """Proxy of C++ IMP::atom::Mol2Selector class"""
7362 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7364 def __init__(self, *args, **kwargs):
7365 raise AttributeError(
"No constructor defined - class is abstract")
7367 def get_is_selected(self, atom_line):
7368 """get_is_selected(Mol2Selector self, std::string const & atom_line) -> bool"""
7369 return _IMP_atom.Mol2Selector_get_is_selected(self, atom_line)
7371 __swig_destroy__ = _IMP_atom.delete_Mol2Selector
7372 __del__ =
lambda self:
None
7375 """__str__(Mol2Selector self) -> std::string"""
7376 return _IMP_atom.Mol2Selector___str__(self)
7380 """__repr__(Mol2Selector self) -> std::string"""
7381 return _IMP_atom.Mol2Selector___repr__(self)
7386 return _object_cast_to_Mol2Selector(o)
7388 Mol2Selector_swigregister = _IMP_atom.Mol2Selector_swigregister
7389 Mol2Selector_swigregister(Mol2Selector)
7391 class AllMol2Selector(Mol2Selector):
7392 """Proxy of C++ IMP::atom::AllMol2Selector class"""
7393 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7396 """__str__(AllMol2Selector self) -> std::string"""
7397 return _IMP_atom.AllMol2Selector___str__(self)
7401 """__repr__(AllMol2Selector self) -> std::string"""
7402 return _IMP_atom.AllMol2Selector___repr__(self)
7407 return _object_cast_to_AllMol2Selector(o)
7411 """__init__(IMP::atom::AllMol2Selector self) -> AllMol2Selector"""
7412 this = _IMP_atom.new_AllMol2Selector()
7414 self.this.append(this)
7417 __swig_destroy__ = _IMP_atom.delete_AllMol2Selector
7418 __del__ =
lambda self:
None
7419 AllMol2Selector_swigregister = _IMP_atom.AllMol2Selector_swigregister
7420 AllMol2Selector_swigregister(AllMol2Selector)
7422 class NonHydrogenMol2Selector(Mol2Selector):
7423 """Proxy of C++ IMP::atom::NonHydrogenMol2Selector class"""
7424 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7427 """__str__(NonHydrogenMol2Selector self) -> std::string"""
7428 return _IMP_atom.NonHydrogenMol2Selector___str__(self)
7432 """__repr__(NonHydrogenMol2Selector self) -> std::string"""
7433 return _IMP_atom.NonHydrogenMol2Selector___repr__(self)
7438 return _object_cast_to_NonHydrogenMol2Selector(o)
7442 """__init__(IMP::atom::NonHydrogenMol2Selector self) -> NonHydrogenMol2Selector"""
7443 this = _IMP_atom.new_NonHydrogenMol2Selector()
7445 self.this.append(this)
7448 __swig_destroy__ = _IMP_atom.delete_NonHydrogenMol2Selector
7449 __del__ =
lambda self:
None
7450 NonHydrogenMol2Selector_swigregister = _IMP_atom.NonHydrogenMol2Selector_swigregister
7451 NonHydrogenMol2Selector_swigregister(NonHydrogenMol2Selector)
7454 def read_mol2(mol2_file, model, mol2sel=None):
7456 read_mol2(TextInput mol2_file, Model model, Mol2Selector mol2sel=None) -> Hierarchy
7457 read_mol2(TextInput mol2_file, Model model) -> Hierarchy
7459 return _IMP_atom.read_mol2(mol2_file, model, mol2sel)
7462 """write_mol2(Hierarchy rhd, TextOutput file_name)"""
7463 return _IMP_atom.write_mol2(rhd, file_name)
7465 """Proxy of C++ IMP::atom::SecondaryStructureResidue class"""
7466 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7468 def __init__(self, *args):
7470 __init__(IMP::atom::SecondaryStructureResidue self) -> SecondaryStructureResidue
7471 __init__(IMP::atom::SecondaryStructureResidue self, Model m, ParticleIndex id) -> SecondaryStructureResidue
7472 __init__(IMP::atom::SecondaryStructureResidue self, _ParticleAdaptor d) -> SecondaryStructureResidue
7474 this = _IMP_atom.new_SecondaryStructureResidue(*args)
7476 self.this.append(this)
7480 def show(self, *args):
7482 show(SecondaryStructureResidue self, _ostream out)
7483 show(SecondaryStructureResidue self)
7485 return _IMP_atom.SecondaryStructureResidue_show(self, *args)
7488 def setup_particle(*args):
7490 setup_particle(Model m, ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7491 setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7492 setup_particle(Particle res_p) -> SecondaryStructureResidue
7494 return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
7496 setup_particle = staticmethod(setup_particle)
7498 def get_is_setup(*args):
7500 get_is_setup(_ParticleAdaptor p) -> bool
7501 get_is_setup(Model m, ParticleIndex pi) -> bool
7503 return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
7505 get_is_setup = staticmethod(get_is_setup)
7507 def get_particle(self):
7508 """get_particle(SecondaryStructureResidue self) -> Particle"""
7509 return _IMP_atom.SecondaryStructureResidue_get_particle(self)
7512 def get_all_probabilities(self):
7513 """get_all_probabilities(SecondaryStructureResidue self) -> IMP::Floats"""
7514 return _IMP_atom.SecondaryStructureResidue_get_all_probabilities(self)
7517 def get_prob_helix(self):
7518 """get_prob_helix(SecondaryStructureResidue self) -> IMP::Float"""
7519 return _IMP_atom.SecondaryStructureResidue_get_prob_helix(self)
7522 def set_prob_helix(self, t):
7523 """set_prob_helix(SecondaryStructureResidue self, IMP::Float t)"""
7524 return _IMP_atom.SecondaryStructureResidue_set_prob_helix(self, t)
7527 def get_prob_strand(self):
7528 """get_prob_strand(SecondaryStructureResidue self) -> IMP::Float"""
7529 return _IMP_atom.SecondaryStructureResidue_get_prob_strand(self)
7532 def set_prob_strand(self, t):
7533 """set_prob_strand(SecondaryStructureResidue self, IMP::Float t)"""
7534 return _IMP_atom.SecondaryStructureResidue_set_prob_strand(self, t)
7537 def get_prob_coil(self):
7538 """get_prob_coil(SecondaryStructureResidue self) -> IMP::Float"""
7539 return _IMP_atom.SecondaryStructureResidue_get_prob_coil(self)
7542 def set_prob_coil(self, t):
7543 """set_prob_coil(SecondaryStructureResidue self, IMP::Float t)"""
7544 return _IMP_atom.SecondaryStructureResidue_set_prob_coil(self, t)
7547 def get_prob_helix_key():
7548 """get_prob_helix_key() -> FloatKey"""
7549 return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
7551 get_prob_helix_key = staticmethod(get_prob_helix_key)
7553 def get_prob_strand_key():
7554 """get_prob_strand_key() -> FloatKey"""
7555 return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
7557 get_prob_strand_key = staticmethod(get_prob_strand_key)
7559 def get_prob_coil_key():
7560 """get_prob_coil_key() -> FloatKey"""
7561 return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
7563 get_prob_coil_key = staticmethod(get_prob_coil_key)
7565 def add_attribute(self, *args):
7567 add_attribute(SecondaryStructureResidue self, FloatKey k, IMP::Float v, bool opt)
7568 add_attribute(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
7569 add_attribute(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
7570 add_attribute(SecondaryStructureResidue self, FloatsKey a0, IMP::Floats a1)
7571 add_attribute(SecondaryStructureResidue self, IntsKey a0, IMP::Ints a1)
7572 add_attribute(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
7573 add_attribute(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
7574 add_attribute(SecondaryStructureResidue self, ObjectKey a0, Object a1)
7576 return _IMP_atom.SecondaryStructureResidue_add_attribute(self, *args)
7579 def get_value(self, *args):
7581 get_value(SecondaryStructureResidue self, FloatKey a0) -> IMP::Float
7582 get_value(SecondaryStructureResidue self, IntKey a0) -> IMP::Int
7583 get_value(SecondaryStructureResidue self, FloatsKey a0) -> IMP::Floats
7584 get_value(SecondaryStructureResidue self, IntsKey a0) -> IMP::Ints
7585 get_value(SecondaryStructureResidue self, StringKey a0) -> IMP::String
7586 get_value(SecondaryStructureResidue self, ParticleIndexKey a0) -> Particle
7587 get_value(SecondaryStructureResidue self, ObjectKey a0) -> Object
7589 return _IMP_atom.SecondaryStructureResidue_get_value(self, *args)
7592 def set_value(self, *args):
7594 set_value(SecondaryStructureResidue self, FloatKey a0, IMP::Float a1)
7595 set_value(SecondaryStructureResidue self, IntKey a0, IMP::Int a1)
7596 set_value(SecondaryStructureResidue self, FloatsKey a0, IMP::Floats a1)
7597 set_value(SecondaryStructureResidue self, IntsKey a0, IMP::Ints a1)
7598 set_value(SecondaryStructureResidue self, StringKey a0, IMP::String a1)
7599 set_value(SecondaryStructureResidue self, ParticleIndexKey a0, Particle a1)
7600 set_value(SecondaryStructureResidue self, ObjectKey a0, Object a1)
7602 return _IMP_atom.SecondaryStructureResidue_set_value(self, *args)
7605 def remove_attribute(self, *args):
7607 remove_attribute(SecondaryStructureResidue self, FloatKey a0)
7608 remove_attribute(SecondaryStructureResidue self, IntKey a0)
7609 remove_attribute(SecondaryStructureResidue self, FloatsKey a0)
7610 remove_attribute(SecondaryStructureResidue self, IntsKey a0)
7611 remove_attribute(SecondaryStructureResidue self, StringKey a0)
7612 remove_attribute(SecondaryStructureResidue self, ParticleIndexKey a0)
7613 remove_attribute(SecondaryStructureResidue self, ObjectKey a0)
7615 return _IMP_atom.SecondaryStructureResidue_remove_attribute(self, *args)
7618 def has_attribute(self, *args):
7620 has_attribute(SecondaryStructureResidue self, FloatKey a0) -> bool
7621 has_attribute(SecondaryStructureResidue self, IntKey a0) -> bool
7622 has_attribute(SecondaryStructureResidue self, FloatsKey a0) -> bool
7623 has_attribute(SecondaryStructureResidue self, IntsKey a0) -> bool
7624 has_attribute(SecondaryStructureResidue self, StringKey a0) -> bool
7625 has_attribute(SecondaryStructureResidue self, ParticleIndexKey a0) -> bool
7626 has_attribute(SecondaryStructureResidue self, ObjectKey a0) -> bool
7628 return _IMP_atom.SecondaryStructureResidue_has_attribute(self, *args)
7631 def get_derivative(self, a0):
7632 """get_derivative(SecondaryStructureResidue self, FloatKey a0) -> double"""
7633 return _IMP_atom.SecondaryStructureResidue_get_derivative(self, a0)
7637 """get_name(SecondaryStructureResidue self) -> std::string"""
7638 return _IMP_atom.SecondaryStructureResidue_get_name(self)
7641 def clear_caches(self):
7642 """clear_caches(SecondaryStructureResidue self)"""
7643 return _IMP_atom.SecondaryStructureResidue_clear_caches(self)
7646 def set_name(self, a0):
7647 """set_name(SecondaryStructureResidue self, std::string a0)"""
7648 return _IMP_atom.SecondaryStructureResidue_set_name(self, a0)
7652 """set_check_level(SecondaryStructureResidue self, IMP::CheckLevel a0)"""
7653 return _IMP_atom.SecondaryStructureResidue_set_check_level(self, a0)
7656 def add_to_derivative(self, a0, a1, a2):
7657 """add_to_derivative(SecondaryStructureResidue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
7658 return _IMP_atom.SecondaryStructureResidue_add_to_derivative(self, a0, a1, a2)
7661 def set_is_optimized(self, a0, a1):
7662 """set_is_optimized(SecondaryStructureResidue self, FloatKey a0, bool a1)"""
7663 return _IMP_atom.SecondaryStructureResidue_set_is_optimized(self, a0, a1)
7666 def get_is_optimized(self, a0):
7667 """get_is_optimized(SecondaryStructureResidue self, FloatKey a0) -> bool"""
7668 return _IMP_atom.SecondaryStructureResidue_get_is_optimized(self, a0)
7672 """get_check_level(SecondaryStructureResidue self) -> IMP::CheckLevel"""
7673 return _IMP_atom.SecondaryStructureResidue_get_check_level(self)
7676 def __eq__(self, *args):
7678 __eq__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7679 __eq__(SecondaryStructureResidue self, Particle d) -> bool
7681 return _IMP_atom.SecondaryStructureResidue___eq__(self, *args)
7684 def __ne__(self, *args):
7686 __ne__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7687 __ne__(SecondaryStructureResidue self, Particle d) -> bool
7689 return _IMP_atom.SecondaryStructureResidue___ne__(self, *args)
7692 def __le__(self, *args):
7694 __le__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7695 __le__(SecondaryStructureResidue self, Particle d) -> bool
7697 return _IMP_atom.SecondaryStructureResidue___le__(self, *args)
7700 def __lt__(self, *args):
7702 __lt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7703 __lt__(SecondaryStructureResidue self, Particle d) -> bool
7705 return _IMP_atom.SecondaryStructureResidue___lt__(self, *args)
7708 def __ge__(self, *args):
7710 __ge__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7711 __ge__(SecondaryStructureResidue self, Particle d) -> bool
7713 return _IMP_atom.SecondaryStructureResidue___ge__(self, *args)
7716 def __gt__(self, *args):
7718 __gt__(SecondaryStructureResidue self, SecondaryStructureResidue o) -> bool
7719 __gt__(SecondaryStructureResidue self, Particle d) -> bool
7721 return _IMP_atom.SecondaryStructureResidue___gt__(self, *args)
7725 """__hash__(SecondaryStructureResidue self) -> std::size_t"""
7726 return _IMP_atom.SecondaryStructureResidue___hash__(self)
7730 """__str__(SecondaryStructureResidue self) -> std::string"""
7731 return _IMP_atom.SecondaryStructureResidue___str__(self)
7735 """__repr__(SecondaryStructureResidue self) -> std::string"""
7736 return _IMP_atom.SecondaryStructureResidue___repr__(self)
7738 __swig_destroy__ = _IMP_atom.delete_SecondaryStructureResidue
7739 __del__ =
lambda self:
None
7740 SecondaryStructureResidue_swigregister = _IMP_atom.SecondaryStructureResidue_swigregister
7741 SecondaryStructureResidue_swigregister(SecondaryStructureResidue)
7743 def SecondaryStructureResidue_setup_particle(*args):
7745 setup_particle(Model m, ParticleIndex pi, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7746 setup_particle(_ParticleAdaptor decorator, IMP::Float prob_helix, IMP::Float prob_strand, IMP::Float prob_coil) -> SecondaryStructureResidue
7747 SecondaryStructureResidue_setup_particle(Particle res_p) -> SecondaryStructureResidue
7749 return _IMP_atom.SecondaryStructureResidue_setup_particle(*args)
7751 def SecondaryStructureResidue_get_is_setup(*args):
7753 get_is_setup(_ParticleAdaptor p) -> bool
7754 SecondaryStructureResidue_get_is_setup(Model m, ParticleIndex pi) -> bool
7756 return _IMP_atom.SecondaryStructureResidue_get_is_setup(*args)
7758 def SecondaryStructureResidue_get_prob_helix_key():
7759 """SecondaryStructureResidue_get_prob_helix_key() -> FloatKey"""
7760 return _IMP_atom.SecondaryStructureResidue_get_prob_helix_key()
7762 def SecondaryStructureResidue_get_prob_strand_key():
7763 """SecondaryStructureResidue_get_prob_strand_key() -> FloatKey"""
7764 return _IMP_atom.SecondaryStructureResidue_get_prob_strand_key()
7766 def SecondaryStructureResidue_get_prob_coil_key():
7767 """SecondaryStructureResidue_get_prob_coil_key() -> FloatKey"""
7768 return _IMP_atom.SecondaryStructureResidue_get_prob_coil_key()
7773 setup_coarse_secondary_structure_residue(IMP::Particles const & ssr_ps, Model mdl, bool winner_takes_all_per_res=False) -> SecondaryStructureResidue
7774 setup_coarse_secondary_structure_residue(IMP::Particles const & ssr_ps, Model mdl) -> SecondaryStructureResidue
7776 return _IMP_atom.setup_coarse_secondary_structure_residue(ssr_ps, mdl, winner_takes_all_per_res)
7780 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
7781 setup_coarse_secondary_structure_residues(IMP::Particles const & ssr_ps, Model mdl, int coarse_factor, int start_res_num) -> IMP::atom::SecondaryStructureResidues
7783 return _IMP_atom.setup_coarse_secondary_structure_residues(ssr_ps, mdl, coarse_factor, start_res_num, winner_takes_all_per_res)
7786 """get_secondary_structure_match_score(SecondaryStructureResidue ssr1, SecondaryStructureResidue ssr2) -> IMP::Float"""
7787 return _IMP_atom.get_secondary_structure_match_score(ssr1, ssr2)
7789 def read_psipred(*args):
7791 read_psipred(TextInput inf, Model mdl) -> IMP::atom::SecondaryStructureResidues
7792 read_psipred(TextInput inf, IMP::Particles ps) -> IMP::atom::SecondaryStructureResidues
7794 return _IMP_atom.read_psipred(*args)
7796 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> class"""
7797 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7798 __repr__ = _swig_repr
7800 def __init__(self, *args):
7802 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0, std::string name) -> _ADopeBase
7803 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::Dope)> self, Dope t0) -> _ADopeBase
7805 this = _IMP_atom.new__ADopeBase(*args)
7807 self.this.append(this)
7811 def do_get_inputs(self, m, pis):
7812 """do_get_inputs(_ADopeBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7813 return _IMP_atom._ADopeBase_do_get_inputs(self, m, pis)
7816 def get_score_functor(self):
7817 """get_score_functor(_ADopeBase self) -> Dope"""
7818 return _IMP_atom._ADopeBase_get_score_functor(self)
7821 def get_version_info(self):
7822 """get_version_info(_ADopeBase self) -> VersionInfo"""
7823 return _IMP_atom._ADopeBase_get_version_info(self)
7825 _ADopeBase_swigregister = _IMP_atom._ADopeBase_swigregister
7826 _ADopeBase_swigregister(_ADopeBase)
7829 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::DopeType,false,true,false)>)> class"""
7830 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7831 __repr__ = _swig_repr
7833 def __init__(self, *args):
7835 __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
7836 __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
7838 this = _IMP_atom.new__BDopeBase(*args)
7840 self.this.append(this)
7844 def do_get_inputs(self, m, pis):
7845 """do_get_inputs(_BDopeBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7846 return _IMP_atom._BDopeBase_do_get_inputs(self, m, pis)
7849 def get_score_functor(self):
7850 """get_score_functor(_BDopeBase self) -> _DopeBase"""
7851 return _IMP_atom._BDopeBase_get_score_functor(self)
7854 def get_version_info(self):
7855 """get_version_info(_BDopeBase self) -> VersionInfo"""
7856 return _IMP_atom._BDopeBase_get_version_info(self)
7858 _BDopeBase_swigregister = _IMP_atom._BDopeBase_swigregister
7859 _BDopeBase_swigregister(_BDopeBase)
7862 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::LoopStatistical)> class"""
7863 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7864 __repr__ = _swig_repr
7866 def __init__(self, *args):
7868 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::LoopStatistical)> self, LoopStatistical t0, std::string name) -> _ALoopStatisticalBase
7869 __init__(IMP::score_functor::DistancePairScore<(IMP::score_functor::LoopStatistical)> self, LoopStatistical t0) -> _ALoopStatisticalBase
7871 this = _IMP_atom.new__ALoopStatisticalBase(*args)
7873 self.this.append(this)
7877 def do_get_inputs(self, m, pis):
7878 """do_get_inputs(_ALoopStatisticalBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7879 return _IMP_atom._ALoopStatisticalBase_do_get_inputs(self, m, pis)
7882 def get_score_functor(self):
7883 """get_score_functor(_ALoopStatisticalBase self) -> LoopStatistical"""
7884 return _IMP_atom._ALoopStatisticalBase_get_score_functor(self)
7887 def get_version_info(self):
7888 """get_version_info(_ALoopStatisticalBase self) -> VersionInfo"""
7889 return _IMP_atom._ALoopStatisticalBase_get_version_info(self)
7891 _ALoopStatisticalBase_swigregister = _IMP_atom._ALoopStatisticalBase_swigregister
7892 _ALoopStatisticalBase_swigregister(_ALoopStatisticalBase)
7895 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::LoopStatisticalType,false,true,false)>)> class"""
7896 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7897 __repr__ = _swig_repr
7899 def __init__(self, *args):
7901 __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
7902 __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
7904 this = _IMP_atom.new__BLoopStatisticalBase(*args)
7906 self.this.append(this)
7910 def do_get_inputs(self, m, pis):
7911 """do_get_inputs(_BLoopStatisticalBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7912 return _IMP_atom._BLoopStatisticalBase_do_get_inputs(self, m, pis)
7915 def get_score_functor(self):
7916 """get_score_functor(_BLoopStatisticalBase self) -> _LoopStatisticalBase"""
7917 return _IMP_atom._BLoopStatisticalBase_get_score_functor(self)
7920 def get_version_info(self):
7921 """get_version_info(_BLoopStatisticalBase self) -> VersionInfo"""
7922 return _IMP_atom._BLoopStatisticalBase_get_version_info(self)
7924 _BLoopStatisticalBase_swigregister = _IMP_atom._BLoopStatisticalBase_swigregister
7925 _BLoopStatisticalBase_swigregister(_BLoopStatisticalBase)
7928 """Proxy of C++ IMP::score_functor::DistancePairScoreWithCache<(IMP::score_functor::OrientedSoap)> class"""
7929 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7930 __repr__ = _swig_repr
7932 def __init__(self, *args):
7934 __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
7935 __init__(IMP::score_functor::DistancePairScoreWithCache<(IMP::score_functor::OrientedSoap)> self, IMP::score_functor::DistancePairScoreWithCache< IMP::score_functor::OrientedSoap >::DistanceScore const & t0) -> _OrientedSoapBase
7937 this = _IMP_atom.new__OrientedSoapBase(*args)
7939 self.this.append(this)
7943 def do_get_inputs(self, m, pis):
7944 """do_get_inputs(_OrientedSoapBase self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7945 return _IMP_atom._OrientedSoapBase_do_get_inputs(self, m, pis)
7948 def get_score_functor(self):
7949 """get_score_functor(_OrientedSoapBase self) -> IMP::score_functor::OrientedSoap &"""
7950 return _IMP_atom._OrientedSoapBase_get_score_functor(self)
7953 def get_version_info(self):
7954 """get_version_info(_OrientedSoapBase self) -> VersionInfo"""
7955 return _IMP_atom._OrientedSoapBase_get_version_info(self)
7957 _OrientedSoapBase_swigregister = _IMP_atom._OrientedSoapBase_swigregister
7958 _OrientedSoapBase_swigregister(_OrientedSoapBase)
7961 """Proxy of C++ IMP::score_functor::DistancePairScore<(IMP::score_functor::Statistical<(IMP::atom::ProteinLigandType,true,false)>)> class"""
7962 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7963 __repr__ = _swig_repr
7965 def __init__(self, *args):
7967 __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
7968 __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
7970 this = _IMP_atom.new__SPSFTB(*args)
7972 self.this.append(this)
7976 def do_get_inputs(self, m, pis):
7977 """do_get_inputs(_SPSFTB self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
7978 return _IMP_atom._SPSFTB_do_get_inputs(self, m, pis)
7981 def get_score_functor(self):
7982 """get_score_functor(_SPSFTB self) -> IMP::score_functor::Statistical< IMP::atom::ProteinLigandType,true,false,false > &"""
7983 return _IMP_atom._SPSFTB_get_score_functor(self)
7986 def get_version_info(self):
7987 """get_version_info(_SPSFTB self) -> VersionInfo"""
7988 return _IMP_atom._SPSFTB_get_version_info(self)
7990 _SPSFTB_swigregister = _IMP_atom._SPSFTB_swigregister
7991 _SPSFTB_swigregister(_SPSFTB)
7993 class _SPSTF(_SPSFTB):
7994 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> class"""
7995 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
7996 __repr__ = _swig_repr
7998 def __init__(self, *args):
8000 __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file) -> _SPSTF
8001 __init__(IMP::core::StatisticalPairScore<(IMP::atom::ProteinLigandType,true,false)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSTF
8003 this = _IMP_atom.new__SPSTF(*args)
8005 self.this.append(this)
8008 __swig_destroy__ = _IMP_atom.delete__SPSTF
8009 __del__ =
lambda self:
None
8010 _SPSTF_swigregister = _IMP_atom._SPSTF_swigregister
8011 _SPSTF_swigregister(_SPSTF)
8013 class _SPSFT(_BDopeBase):
8014 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> class"""
8015 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8016 __repr__ = _swig_repr
8018 def __init__(self, *args):
8020 __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file) -> _SPSFT
8021 __init__(IMP::core::StatisticalPairScore<(IMP::atom::DopeType,false,true)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSFT
8023 this = _IMP_atom.new__SPSFT(*args)
8025 self.this.append(this)
8028 __swig_destroy__ = _IMP_atom.delete__SPSFT
8029 __del__ =
lambda self:
None
8030 _SPSFT_swigregister = _IMP_atom._SPSFT_swigregister
8031 _SPSFT_swigregister(_SPSFT)
8033 class _SPSFTL(_BLoopStatisticalBase):
8034 """Proxy of C++ IMP::core::StatisticalPairScore<(IMP::atom::LoopStatisticalType,false,true)> class"""
8035 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8036 __repr__ = _swig_repr
8038 def __init__(self, *args):
8040 __init__(IMP::core::StatisticalPairScore<(IMP::atom::LoopStatisticalType,false,true)> self, IntKey k, double threshold, TextInput data_file) -> _SPSFTL
8041 __init__(IMP::core::StatisticalPairScore<(IMP::atom::LoopStatisticalType,false,true)> self, IntKey k, double threshold, TextInput data_file, unsigned int shift) -> _SPSFTL
8043 this = _IMP_atom.new__SPSFTL(*args)
8045 self.this.append(this)
8048 __swig_destroy__ = _IMP_atom.delete__SPSFTL
8049 __del__ =
lambda self:
None
8050 _SPSFTL_swigregister = _IMP_atom._SPSFTL_swigregister
8051 _SPSFTL_swigregister(_SPSFTL)
8053 class ProteinLigandAtomPairScore(_SPSTF):
8054 """Proxy of C++ IMP::atom::ProteinLigandAtomPairScore class"""
8055 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8057 def __init__(self, *args):
8059 __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold) -> ProteinLigandAtomPairScore
8060 __init__(IMP::atom::ProteinLigandAtomPairScore self) -> ProteinLigandAtomPairScore
8061 __init__(IMP::atom::ProteinLigandAtomPairScore self, double threshold, TextInput data_file) -> ProteinLigandAtomPairScore
8063 this = _IMP_atom.new_ProteinLigandAtomPairScore(*args)
8065 self.this.append(this)
8069 def get_maximum_distance(self):
8070 """get_maximum_distance(ProteinLigandAtomPairScore self) -> double"""
8071 return _IMP_atom.ProteinLigandAtomPairScore_get_maximum_distance(self)
8075 """__str__(ProteinLigandAtomPairScore self) -> std::string"""
8076 return _IMP_atom.ProteinLigandAtomPairScore___str__(self)
8080 """__repr__(ProteinLigandAtomPairScore self) -> std::string"""
8081 return _IMP_atom.ProteinLigandAtomPairScore___repr__(self)
8086 return _object_cast_to_ProteinLigandAtomPairScore(o)
8088 __swig_destroy__ = _IMP_atom.delete_ProteinLigandAtomPairScore
8089 __del__ =
lambda self:
None
8090 ProteinLigandAtomPairScore_swigregister = _IMP_atom.ProteinLigandAtomPairScore_swigregister
8091 ProteinLigandAtomPairScore_swigregister(ProteinLigandAtomPairScore)
8094 """Proxy of C++ IMP::atom::ProteinLigandRestraint class"""
8095 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8097 def __init__(self, *args):
8099 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold) -> ProteinLigandRestraint
8100 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand) -> ProteinLigandRestraint
8101 __init__(IMP::atom::ProteinLigandRestraint self, Hierarchy protein, Hierarchy ligand, double threshold, TextInput data_file) -> ProteinLigandRestraint
8103 this = _IMP_atom.new_ProteinLigandRestraint(*args)
8105 self.this.append(this)
8110 """__str__(ProteinLigandRestraint self) -> std::string"""
8111 return _IMP_atom.ProteinLigandRestraint___str__(self)
8115 """__repr__(ProteinLigandRestraint self) -> std::string"""
8116 return _IMP_atom.ProteinLigandRestraint___repr__(self)
8121 return _object_cast_to_ProteinLigandRestraint(o)
8123 __swig_destroy__ = _IMP_atom.delete_ProteinLigandRestraint
8124 __del__ =
lambda self:
None
8125 ProteinLigandRestraint_swigregister = _IMP_atom.ProteinLigandRestraint_swigregister
8126 ProteinLigandRestraint_swigregister(ProteinLigandRestraint)
8130 """add_protein_ligand_score_data(Hierarchy h)"""
8131 return _IMP_atom.add_protein_ligand_score_data(h)
8132 class AtomType(IMP._Value):
8133 """Proxy of C++ IMP::Key<(8974343)> class"""
8134 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8136 def __init__(self, *args):
8138 __init__(IMP::Key<(8974343)> self) -> AtomType
8139 __init__(IMP::Key<(8974343)> self, std::string const & c, bool is_implicit_add_permitted=True) -> AtomType
8140 __init__(IMP::Key<(8974343)> self, std::string const & c) -> AtomType
8141 __init__(IMP::Key<(8974343)> self, unsigned int i) -> AtomType
8143 this = _IMP_atom.new_AtomType(*args)
8145 self.this.append(this)
8150 """add_key(std::string sc) -> unsigned int"""
8151 return _IMP_atom.AtomType_add_key(sc)
8153 add_key = staticmethod(add_key)
8155 def get_key_exists(sc):
8156 """get_key_exists(std::string sc) -> bool"""
8157 return _IMP_atom.AtomType_get_key_exists(sc)
8159 get_key_exists = staticmethod(get_key_exists)
8161 def get_string(self):
8162 """get_string(AtomType self) -> std::string const"""
8163 return _IMP_atom.AtomType_get_string(self)
8166 def __cmp__(self, o):
8167 """__cmp__(AtomType self, AtomType o) -> int"""
8168 return _IMP_atom.AtomType___cmp__(self, o)
8171 def __eq__(self, o):
8172 """__eq__(AtomType self, AtomType o) -> bool"""
8173 return _IMP_atom.AtomType___eq__(self, o)
8176 def __ne__(self, o):
8177 """__ne__(AtomType self, AtomType o) -> bool"""
8178 return _IMP_atom.AtomType___ne__(self, o)
8181 def __lt__(self, o):
8182 """__lt__(AtomType self, AtomType o) -> bool"""
8183 return _IMP_atom.AtomType___lt__(self, o)
8186 def __gt__(self, o):
8187 """__gt__(AtomType self, AtomType o) -> bool"""
8188 return _IMP_atom.AtomType___gt__(self, o)
8191 def __ge__(self, o):
8192 """__ge__(AtomType self, AtomType o) -> bool"""
8193 return _IMP_atom.AtomType___ge__(self, o)
8196 def __le__(self, o):
8197 """__le__(AtomType self, AtomType o) -> bool"""
8198 return _IMP_atom.AtomType___le__(self, o)
8202 """__hash__(AtomType self) -> std::size_t"""
8203 return _IMP_atom.AtomType___hash__(self)
8206 def show(self, *args):
8208 show(AtomType self, _ostream out)
8211 return _IMP_atom.AtomType_show(self, *args)
8214 def add_alias(old_key, new_name):
8215 """add_alias(AtomType old_key, std::string new_name) -> AtomType"""
8216 return _IMP_atom.AtomType_add_alias(old_key, new_name)
8218 add_alias = staticmethod(add_alias)
8220 def get_number_of_keys():
8221 """get_number_of_keys() -> unsigned int"""
8222 return _IMP_atom.AtomType_get_number_of_keys()
8224 get_number_of_keys = staticmethod(get_number_of_keys)
8227 """get_index(AtomType self) -> unsigned int"""
8228 return _IMP_atom.AtomType_get_index(self)
8232 """show_all(_ostream out)"""
8233 return _IMP_atom.AtomType_show_all(out)
8235 show_all = staticmethod(show_all)
8237 def get_all_strings():
8238 """get_all_strings() -> IMP::Vector< std::string >"""
8239 return _IMP_atom.AtomType_get_all_strings()
8241 get_all_strings = staticmethod(get_all_strings)
8243 def get_number_unique():
8244 """get_number_unique() -> unsigned int"""
8245 return _IMP_atom.AtomType_get_number_unique()
8247 get_number_unique = staticmethod(get_number_unique)
8250 """__str__(AtomType self) -> std::string"""
8251 return _IMP_atom.AtomType___str__(self)
8255 """__repr__(AtomType self) -> std::string"""
8256 return _IMP_atom.AtomType___repr__(self)
8258 __swig_destroy__ = _IMP_atom.delete_AtomType
8259 __del__ =
lambda self:
None
8260 AtomType_swigregister = _IMP_atom.AtomType_swigregister
8261 AtomType_swigregister(AtomType)
8263 def AtomType_add_key(sc):
8264 """AtomType_add_key(std::string sc) -> unsigned int"""
8265 return _IMP_atom.AtomType_add_key(sc)
8267 def AtomType_get_key_exists(sc):
8268 """AtomType_get_key_exists(std::string sc) -> bool"""
8269 return _IMP_atom.AtomType_get_key_exists(sc)
8271 def AtomType_add_alias(old_key, new_name):
8272 """AtomType_add_alias(AtomType old_key, std::string new_name) -> AtomType"""
8273 return _IMP_atom.AtomType_add_alias(old_key, new_name)
8275 def AtomType_get_number_of_keys():
8276 """AtomType_get_number_of_keys() -> unsigned int"""
8277 return _IMP_atom.AtomType_get_number_of_keys()
8279 def AtomType_show_all(out):
8280 """AtomType_show_all(_ostream out)"""
8281 return _IMP_atom.AtomType_show_all(out)
8283 def AtomType_get_all_strings():
8284 """AtomType_get_all_strings() -> IMP::Vector< std::string >"""
8285 return _IMP_atom.AtomType_get_all_strings()
8287 def AtomType_get_number_unique():
8288 """AtomType_get_number_unique() -> unsigned int"""
8289 return _IMP_atom.AtomType_get_number_unique()
8291 class ResidueType(IMP._Value):
8292 """Proxy of C++ IMP::Key<(90784334)> class"""
8293 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8295 def __init__(self, *args):
8297 __init__(IMP::Key<(90784334)> self) -> ResidueType
8298 __init__(IMP::Key<(90784334)> self, std::string const & c, bool is_implicit_add_permitted=True) -> ResidueType
8299 __init__(IMP::Key<(90784334)> self, std::string const & c) -> ResidueType
8300 __init__(IMP::Key<(90784334)> self, unsigned int i) -> ResidueType
8302 this = _IMP_atom.new_ResidueType(*args)
8304 self.this.append(this)
8309 """add_key(std::string sc) -> unsigned int"""
8310 return _IMP_atom.ResidueType_add_key(sc)
8312 add_key = staticmethod(add_key)
8314 def get_key_exists(sc):
8315 """get_key_exists(std::string sc) -> bool"""
8316 return _IMP_atom.ResidueType_get_key_exists(sc)
8318 get_key_exists = staticmethod(get_key_exists)
8320 def get_string(self):
8321 """get_string(ResidueType self) -> std::string const"""
8322 return _IMP_atom.ResidueType_get_string(self)
8325 def __cmp__(self, o):
8326 """__cmp__(ResidueType self, ResidueType o) -> int"""
8327 return _IMP_atom.ResidueType___cmp__(self, o)
8330 def __eq__(self, o):
8331 """__eq__(ResidueType self, ResidueType o) -> bool"""
8332 return _IMP_atom.ResidueType___eq__(self, o)
8335 def __ne__(self, o):
8336 """__ne__(ResidueType self, ResidueType o) -> bool"""
8337 return _IMP_atom.ResidueType___ne__(self, o)
8340 def __lt__(self, o):
8341 """__lt__(ResidueType self, ResidueType o) -> bool"""
8342 return _IMP_atom.ResidueType___lt__(self, o)
8345 def __gt__(self, o):
8346 """__gt__(ResidueType self, ResidueType o) -> bool"""
8347 return _IMP_atom.ResidueType___gt__(self, o)
8350 def __ge__(self, o):
8351 """__ge__(ResidueType self, ResidueType o) -> bool"""
8352 return _IMP_atom.ResidueType___ge__(self, o)
8355 def __le__(self, o):
8356 """__le__(ResidueType self, ResidueType o) -> bool"""
8357 return _IMP_atom.ResidueType___le__(self, o)
8361 """__hash__(ResidueType self) -> std::size_t"""
8362 return _IMP_atom.ResidueType___hash__(self)
8365 def show(self, *args):
8367 show(ResidueType self, _ostream out)
8368 show(ResidueType self)
8370 return _IMP_atom.ResidueType_show(self, *args)
8373 def add_alias(old_key, new_name):
8374 """add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
8375 return _IMP_atom.ResidueType_add_alias(old_key, new_name)
8377 add_alias = staticmethod(add_alias)
8379 def get_number_of_keys():
8380 """get_number_of_keys() -> unsigned int"""
8381 return _IMP_atom.ResidueType_get_number_of_keys()
8383 get_number_of_keys = staticmethod(get_number_of_keys)
8386 """get_index(ResidueType self) -> unsigned int"""
8387 return _IMP_atom.ResidueType_get_index(self)
8391 """show_all(_ostream out)"""
8392 return _IMP_atom.ResidueType_show_all(out)
8394 show_all = staticmethod(show_all)
8396 def get_all_strings():
8397 """get_all_strings() -> IMP::Vector< std::string >"""
8398 return _IMP_atom.ResidueType_get_all_strings()
8400 get_all_strings = staticmethod(get_all_strings)
8402 def get_number_unique():
8403 """get_number_unique() -> unsigned int"""
8404 return _IMP_atom.ResidueType_get_number_unique()
8406 get_number_unique = staticmethod(get_number_unique)
8409 """__str__(ResidueType self) -> std::string"""
8410 return _IMP_atom.ResidueType___str__(self)
8414 """__repr__(ResidueType self) -> std::string"""
8415 return _IMP_atom.ResidueType___repr__(self)
8417 __swig_destroy__ = _IMP_atom.delete_ResidueType
8418 __del__ =
lambda self:
None
8419 ResidueType_swigregister = _IMP_atom.ResidueType_swigregister
8420 ResidueType_swigregister(ResidueType)
8422 def ResidueType_add_key(sc):
8423 """ResidueType_add_key(std::string sc) -> unsigned int"""
8424 return _IMP_atom.ResidueType_add_key(sc)
8426 def ResidueType_get_key_exists(sc):
8427 """ResidueType_get_key_exists(std::string sc) -> bool"""
8428 return _IMP_atom.ResidueType_get_key_exists(sc)
8430 def ResidueType_add_alias(old_key, new_name):
8431 """ResidueType_add_alias(ResidueType old_key, std::string new_name) -> ResidueType"""
8432 return _IMP_atom.ResidueType_add_alias(old_key, new_name)
8434 def ResidueType_get_number_of_keys():
8435 """ResidueType_get_number_of_keys() -> unsigned int"""
8436 return _IMP_atom.ResidueType_get_number_of_keys()
8438 def ResidueType_show_all(out):
8439 """ResidueType_show_all(_ostream out)"""
8440 return _IMP_atom.ResidueType_show_all(out)
8442 def ResidueType_get_all_strings():
8443 """ResidueType_get_all_strings() -> IMP::Vector< std::string >"""
8444 return _IMP_atom.ResidueType_get_all_strings()
8446 def ResidueType_get_number_unique():
8447 """ResidueType_get_number_unique() -> unsigned int"""
8448 return _IMP_atom.ResidueType_get_number_unique()
8450 class ChainType(IMP._Value):
8451 """Proxy of C++ IMP::Key<(90784336)> class"""
8452 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8454 def __init__(self, *args):
8456 __init__(IMP::Key<(90784336)> self) -> ChainType
8457 __init__(IMP::Key<(90784336)> self, std::string const & c, bool is_implicit_add_permitted=True) -> ChainType
8458 __init__(IMP::Key<(90784336)> self, std::string const & c) -> ChainType
8459 __init__(IMP::Key<(90784336)> self, unsigned int i) -> ChainType
8461 this = _IMP_atom.new_ChainType(*args)
8463 self.this.append(this)
8468 """add_key(std::string sc) -> unsigned int"""
8469 return _IMP_atom.ChainType_add_key(sc)
8471 add_key = staticmethod(add_key)
8473 def get_key_exists(sc):
8474 """get_key_exists(std::string sc) -> bool"""
8475 return _IMP_atom.ChainType_get_key_exists(sc)
8477 get_key_exists = staticmethod(get_key_exists)
8479 def get_string(self):
8480 """get_string(ChainType self) -> std::string const"""
8481 return _IMP_atom.ChainType_get_string(self)
8484 def __cmp__(self, o):
8485 """__cmp__(ChainType self, ChainType o) -> int"""
8486 return _IMP_atom.ChainType___cmp__(self, o)
8489 def __eq__(self, o):
8490 """__eq__(ChainType self, ChainType o) -> bool"""
8491 return _IMP_atom.ChainType___eq__(self, o)
8494 def __ne__(self, o):
8495 """__ne__(ChainType self, ChainType o) -> bool"""
8496 return _IMP_atom.ChainType___ne__(self, o)
8499 def __lt__(self, o):
8500 """__lt__(ChainType self, ChainType o) -> bool"""
8501 return _IMP_atom.ChainType___lt__(self, o)
8504 def __gt__(self, o):
8505 """__gt__(ChainType self, ChainType o) -> bool"""
8506 return _IMP_atom.ChainType___gt__(self, o)
8509 def __ge__(self, o):
8510 """__ge__(ChainType self, ChainType o) -> bool"""
8511 return _IMP_atom.ChainType___ge__(self, o)
8514 def __le__(self, o):
8515 """__le__(ChainType self, ChainType o) -> bool"""
8516 return _IMP_atom.ChainType___le__(self, o)
8520 """__hash__(ChainType self) -> std::size_t"""
8521 return _IMP_atom.ChainType___hash__(self)
8524 def show(self, *args):
8526 show(ChainType self, _ostream out)
8527 show(ChainType self)
8529 return _IMP_atom.ChainType_show(self, *args)
8532 def add_alias(old_key, new_name):
8533 """add_alias(ChainType old_key, std::string new_name) -> ChainType"""
8534 return _IMP_atom.ChainType_add_alias(old_key, new_name)
8536 add_alias = staticmethod(add_alias)
8538 def get_number_of_keys():
8539 """get_number_of_keys() -> unsigned int"""
8540 return _IMP_atom.ChainType_get_number_of_keys()
8542 get_number_of_keys = staticmethod(get_number_of_keys)
8545 """get_index(ChainType self) -> unsigned int"""
8546 return _IMP_atom.ChainType_get_index(self)
8550 """show_all(_ostream out)"""
8551 return _IMP_atom.ChainType_show_all(out)
8553 show_all = staticmethod(show_all)
8555 def get_all_strings():
8556 """get_all_strings() -> IMP::Vector< std::string >"""
8557 return _IMP_atom.ChainType_get_all_strings()
8559 get_all_strings = staticmethod(get_all_strings)
8561 def get_number_unique():
8562 """get_number_unique() -> unsigned int"""
8563 return _IMP_atom.ChainType_get_number_unique()
8565 get_number_unique = staticmethod(get_number_unique)
8568 """__str__(ChainType self) -> std::string"""
8569 return _IMP_atom.ChainType___str__(self)
8573 """__repr__(ChainType self) -> std::string"""
8574 return _IMP_atom.ChainType___repr__(self)
8576 __swig_destroy__ = _IMP_atom.delete_ChainType
8577 __del__ =
lambda self:
None
8578 ChainType_swigregister = _IMP_atom.ChainType_swigregister
8579 ChainType_swigregister(ChainType)
8581 def ChainType_add_key(sc):
8582 """ChainType_add_key(std::string sc) -> unsigned int"""
8583 return _IMP_atom.ChainType_add_key(sc)
8585 def ChainType_get_key_exists(sc):
8586 """ChainType_get_key_exists(std::string sc) -> bool"""
8587 return _IMP_atom.ChainType_get_key_exists(sc)
8589 def ChainType_add_alias(old_key, new_name):
8590 """ChainType_add_alias(ChainType old_key, std::string new_name) -> ChainType"""
8591 return _IMP_atom.ChainType_add_alias(old_key, new_name)
8593 def ChainType_get_number_of_keys():
8594 """ChainType_get_number_of_keys() -> unsigned int"""
8595 return _IMP_atom.ChainType_get_number_of_keys()
8597 def ChainType_show_all(out):
8598 """ChainType_show_all(_ostream out)"""
8599 return _IMP_atom.ChainType_show_all(out)
8601 def ChainType_get_all_strings():
8602 """ChainType_get_all_strings() -> IMP::Vector< std::string >"""
8603 return _IMP_atom.ChainType_get_all_strings()
8605 def ChainType_get_number_unique():
8606 """ChainType_get_number_unique() -> unsigned int"""
8607 return _IMP_atom.ChainType_get_number_unique()
8610 _IMP_atom.UNKNOWN_ELEMENT_swigconstant(_IMP_atom)
8611 UNKNOWN_ELEMENT = _IMP_atom.UNKNOWN_ELEMENT
8613 _IMP_atom.OH_swigconstant(_IMP_atom)
8616 _IMP_atom.H2O_swigconstant(_IMP_atom)
8619 _IMP_atom.H_swigconstant(_IMP_atom)
8622 _IMP_atom.He_swigconstant(_IMP_atom)
8625 _IMP_atom.Li_swigconstant(_IMP_atom)
8628 _IMP_atom.Be_swigconstant(_IMP_atom)
8631 _IMP_atom.B_swigconstant(_IMP_atom)
8634 _IMP_atom.C_swigconstant(_IMP_atom)
8637 _IMP_atom.N_swigconstant(_IMP_atom)
8640 _IMP_atom.O_swigconstant(_IMP_atom)
8643 _IMP_atom.F_swigconstant(_IMP_atom)
8646 _IMP_atom.Ne_swigconstant(_IMP_atom)
8649 _IMP_atom.Na_swigconstant(_IMP_atom)
8652 _IMP_atom.Mg_swigconstant(_IMP_atom)
8655 _IMP_atom.Al_swigconstant(_IMP_atom)
8658 _IMP_atom.Si_swigconstant(_IMP_atom)
8661 _IMP_atom.P_swigconstant(_IMP_atom)
8664 _IMP_atom.S_swigconstant(_IMP_atom)
8667 _IMP_atom.Cl_swigconstant(_IMP_atom)
8670 _IMP_atom.Ar_swigconstant(_IMP_atom)
8673 _IMP_atom.K_swigconstant(_IMP_atom)
8676 _IMP_atom.Ca_swigconstant(_IMP_atom)
8679 _IMP_atom.Sc_swigconstant(_IMP_atom)
8682 _IMP_atom.Ti_swigconstant(_IMP_atom)
8685 _IMP_atom.V_swigconstant(_IMP_atom)
8688 _IMP_atom.Cr_swigconstant(_IMP_atom)
8691 _IMP_atom.Mn_swigconstant(_IMP_atom)
8694 _IMP_atom.Fe_swigconstant(_IMP_atom)
8697 _IMP_atom.Co_swigconstant(_IMP_atom)
8700 _IMP_atom.Ni_swigconstant(_IMP_atom)
8703 _IMP_atom.Cu_swigconstant(_IMP_atom)
8706 _IMP_atom.Zn_swigconstant(_IMP_atom)
8709 _IMP_atom.Ga_swigconstant(_IMP_atom)
8712 _IMP_atom.Ge_swigconstant(_IMP_atom)
8715 _IMP_atom.As_swigconstant(_IMP_atom)
8718 _IMP_atom.Se_swigconstant(_IMP_atom)
8721 _IMP_atom.Br_swigconstant(_IMP_atom)
8724 _IMP_atom.Kr_swigconstant(_IMP_atom)
8727 _IMP_atom.Rb_swigconstant(_IMP_atom)
8730 _IMP_atom.Sr_swigconstant(_IMP_atom)
8733 _IMP_atom.Y_swigconstant(_IMP_atom)
8736 _IMP_atom.Zr_swigconstant(_IMP_atom)
8739 _IMP_atom.Nb_swigconstant(_IMP_atom)
8742 _IMP_atom.Mo_swigconstant(_IMP_atom)
8745 _IMP_atom.Tc_swigconstant(_IMP_atom)
8748 _IMP_atom.Ru_swigconstant(_IMP_atom)
8751 _IMP_atom.Rh_swigconstant(_IMP_atom)
8754 _IMP_atom.Pd_swigconstant(_IMP_atom)
8757 _IMP_atom.Ag_swigconstant(_IMP_atom)
8760 _IMP_atom.Cd_swigconstant(_IMP_atom)
8763 _IMP_atom.In_swigconstant(_IMP_atom)
8766 _IMP_atom.Sn_swigconstant(_IMP_atom)
8769 _IMP_atom.Sb_swigconstant(_IMP_atom)
8772 _IMP_atom.Te_swigconstant(_IMP_atom)
8775 _IMP_atom.I_swigconstant(_IMP_atom)
8778 _IMP_atom.Xe_swigconstant(_IMP_atom)
8781 _IMP_atom.Cs_swigconstant(_IMP_atom)
8784 _IMP_atom.Ba_swigconstant(_IMP_atom)
8787 _IMP_atom.La_swigconstant(_IMP_atom)
8790 _IMP_atom.Ce_swigconstant(_IMP_atom)
8793 _IMP_atom.Pr_swigconstant(_IMP_atom)
8796 _IMP_atom.Nd_swigconstant(_IMP_atom)
8799 _IMP_atom.Pm_swigconstant(_IMP_atom)
8802 _IMP_atom.Sm_swigconstant(_IMP_atom)
8805 _IMP_atom.Eu_swigconstant(_IMP_atom)
8808 _IMP_atom.Gd_swigconstant(_IMP_atom)
8811 _IMP_atom.Tb_swigconstant(_IMP_atom)
8814 _IMP_atom.Dy_swigconstant(_IMP_atom)
8817 _IMP_atom.Ho_swigconstant(_IMP_atom)
8820 _IMP_atom.Er_swigconstant(_IMP_atom)
8823 _IMP_atom.Tm_swigconstant(_IMP_atom)
8826 _IMP_atom.Yb_swigconstant(_IMP_atom)
8829 _IMP_atom.Lu_swigconstant(_IMP_atom)
8832 _IMP_atom.Hf_swigconstant(_IMP_atom)
8835 _IMP_atom.Ta_swigconstant(_IMP_atom)
8838 _IMP_atom.W_swigconstant(_IMP_atom)
8841 _IMP_atom.Re_swigconstant(_IMP_atom)
8844 _IMP_atom.Os_swigconstant(_IMP_atom)
8847 _IMP_atom.Ir_swigconstant(_IMP_atom)
8850 _IMP_atom.Pt_swigconstant(_IMP_atom)
8853 _IMP_atom.Au_swigconstant(_IMP_atom)
8856 _IMP_atom.Hg_swigconstant(_IMP_atom)
8859 _IMP_atom.Tl_swigconstant(_IMP_atom)
8862 _IMP_atom.Pb_swigconstant(_IMP_atom)
8865 _IMP_atom.Bi_swigconstant(_IMP_atom)
8868 _IMP_atom.Po_swigconstant(_IMP_atom)
8871 _IMP_atom.At_swigconstant(_IMP_atom)
8874 _IMP_atom.Rn_swigconstant(_IMP_atom)
8877 _IMP_atom.Fr_swigconstant(_IMP_atom)
8880 _IMP_atom.Ra_swigconstant(_IMP_atom)
8883 _IMP_atom.Ac_swigconstant(_IMP_atom)
8886 _IMP_atom.Th_swigconstant(_IMP_atom)
8889 _IMP_atom.Pa_swigconstant(_IMP_atom)
8892 _IMP_atom.U_swigconstant(_IMP_atom)
8895 _IMP_atom.Np_swigconstant(_IMP_atom)
8898 _IMP_atom.Pu_swigconstant(_IMP_atom)
8901 _IMP_atom.Am_swigconstant(_IMP_atom)
8904 _IMP_atom.Cm_swigconstant(_IMP_atom)
8907 _IMP_atom.Bk_swigconstant(_IMP_atom)
8910 _IMP_atom.Cf_swigconstant(_IMP_atom)
8913 _IMP_atom.Es_swigconstant(_IMP_atom)
8916 _IMP_atom.Fm_swigconstant(_IMP_atom)
8919 _IMP_atom.Md_swigconstant(_IMP_atom)
8922 _IMP_atom.No_swigconstant(_IMP_atom)
8925 _IMP_atom.Lr_swigconstant(_IMP_atom)
8928 _IMP_atom.Db_swigconstant(_IMP_atom)
8931 _IMP_atom.Jl_swigconstant(_IMP_atom)
8934 _IMP_atom.Rf_swigconstant(_IMP_atom)
8937 _IMP_atom.NUMBER_OF_ELEMENTS_swigconstant(_IMP_atom)
8938 NUMBER_OF_ELEMENTS = _IMP_atom.NUMBER_OF_ELEMENTS
8941 """hash_value(IMP::atom::Element e) -> size_t"""
8942 return _IMP_atom.hash_value(e)
8943 class ElementTable(object):
8944 """Proxy of C++ IMP::atom::ElementTable class"""
8945 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8946 __repr__ = _swig_repr
8949 """__init__(IMP::atom::ElementTable self) -> ElementTable"""
8950 this = _IMP_atom.new_ElementTable()
8952 self.this.append(this)
8956 def get_element(self, s):
8957 """get_element(ElementTable self, std::string const & s) -> IMP::atom::Element"""
8958 return _IMP_atom.ElementTable_get_element(self, s)
8961 def get_name(self, e):
8962 """get_name(ElementTable self, IMP::atom::Element e) -> std::string"""
8963 return _IMP_atom.ElementTable_get_name(self, e)
8967 """get_mass(ElementTable self, IMP::atom::Element e) -> IMP::Float"""
8968 return _IMP_atom.ElementTable_get_mass(self, e)
8970 __swig_destroy__ = _IMP_atom.delete_ElementTable
8971 __del__ =
lambda self:
None
8972 ElementTable_swigregister = _IMP_atom.ElementTable_swigregister
8973 ElementTable_swigregister(ElementTable)
8976 def get_element_table():
8977 """get_element_table() -> ElementTable"""
8978 return _IMP_atom.get_element_table()
8979 class Atom(Hierarchy):
8980 """Proxy of C++ IMP::atom::Atom class"""
8981 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
8983 def __init__(self, *args):
8985 __init__(IMP::atom::Atom self) -> Atom
8986 __init__(IMP::atom::Atom self, Model m, ParticleIndex id) -> Atom
8987 __init__(IMP::atom::Atom self, _ParticleAdaptor d) -> Atom
8989 this = _IMP_atom.new_Atom(*args)
8991 self.this.append(this)
8995 def show(self, *args):
8997 show(Atom self, _ostream out)
9000 return _IMP_atom.Atom_show(self, *args)
9003 def setup_particle(*args):
9005 setup_particle(Model m, ParticleIndex pi, Atom other) -> Atom
9006 setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
9007 setup_particle(Model m, ParticleIndex pi, AtomType atom_type) -> Atom
9008 setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
9010 return _IMP_atom.Atom_setup_particle(*args)
9012 setup_particle = staticmethod(setup_particle)
9014 def get_is_setup(*args):
9016 get_is_setup(_ParticleAdaptor p) -> bool
9017 get_is_setup(Model m, ParticleIndex pi) -> bool
9019 return _IMP_atom.Atom_get_is_setup(*args)
9021 get_is_setup = staticmethod(get_is_setup)
9023 def get_atom_type(self):
9024 """get_atom_type(Atom self) -> AtomType"""
9025 return _IMP_atom.Atom_get_atom_type(self)
9028 def set_atom_type(self, t):
9029 """set_atom_type(Atom self, AtomType t)"""
9030 return _IMP_atom.Atom_set_atom_type(self, t)
9033 def get_element(self):
9034 """get_element(Atom self) -> IMP::atom::Element"""
9035 return _IMP_atom.Atom_get_element(self)
9038 def set_element(self, e):
9039 """set_element(Atom self, IMP::atom::Element e)"""
9040 return _IMP_atom.Atom_set_element(self, e)
9043 def get_occupancy(self):
9044 """get_occupancy(Atom self) -> double"""
9045 return _IMP_atom.Atom_get_occupancy(self)
9048 def set_occupancy(self, occupancy):
9049 """set_occupancy(Atom self, double occupancy)"""
9050 return _IMP_atom.Atom_set_occupancy(self, occupancy)
9053 def get_temperature_factor(self):
9054 """get_temperature_factor(Atom self) -> double"""
9055 return _IMP_atom.Atom_get_temperature_factor(self)
9058 def set_temperature_factor(self, tempFactor):
9059 """set_temperature_factor(Atom self, double tempFactor)"""
9060 return _IMP_atom.Atom_set_temperature_factor(self, tempFactor)
9063 def get_input_index(self):
9064 """get_input_index(Atom self) -> IMP::Int"""
9065 return _IMP_atom.Atom_get_input_index(self)
9068 def set_input_index(self, t):
9069 """set_input_index(Atom self, IMP::Int t)"""
9070 return _IMP_atom.Atom_set_input_index(self, t)
9073 def get_atom_type_key():
9074 """get_atom_type_key() -> IntKey"""
9075 return _IMP_atom.Atom_get_atom_type_key()
9077 get_atom_type_key = staticmethod(get_atom_type_key)
9079 def get_element_key():
9080 """get_element_key() -> IntKey"""
9081 return _IMP_atom.Atom_get_element_key()
9083 get_element_key = staticmethod(get_element_key)
9085 def get_input_index_key():
9086 """get_input_index_key() -> IntKey"""
9087 return _IMP_atom.Atom_get_input_index_key()
9089 get_input_index_key = staticmethod(get_input_index_key)
9091 def get_occupancy_key():
9092 """get_occupancy_key() -> FloatKey"""
9093 return _IMP_atom.Atom_get_occupancy_key()
9095 get_occupancy_key = staticmethod(get_occupancy_key)
9097 def get_temperature_factor_key():
9098 """get_temperature_factor_key() -> FloatKey"""
9099 return _IMP_atom.Atom_get_temperature_factor_key()
9101 get_temperature_factor_key = staticmethod(get_temperature_factor_key)
9103 def add_attribute(self, *args):
9105 add_attribute(Atom self, FloatKey k, IMP::Float v, bool opt)
9106 add_attribute(Atom self, FloatKey a0, IMP::Float a1)
9107 add_attribute(Atom self, IntKey a0, IMP::Int a1)
9108 add_attribute(Atom self, FloatsKey a0, IMP::Floats a1)
9109 add_attribute(Atom self, IntsKey a0, IMP::Ints a1)
9110 add_attribute(Atom self, StringKey a0, IMP::String a1)
9111 add_attribute(Atom self, ParticleIndexKey a0, Particle a1)
9112 add_attribute(Atom self, ObjectKey a0, Object a1)
9114 return _IMP_atom.Atom_add_attribute(self, *args)
9117 def get_value(self, *args):
9119 get_value(Atom self, FloatKey a0) -> IMP::Float
9120 get_value(Atom self, IntKey a0) -> IMP::Int
9121 get_value(Atom self, FloatsKey a0) -> IMP::Floats
9122 get_value(Atom self, IntsKey a0) -> IMP::Ints
9123 get_value(Atom self, StringKey a0) -> IMP::String
9124 get_value(Atom self, ParticleIndexKey a0) -> Particle
9125 get_value(Atom self, ObjectKey a0) -> Object
9127 return _IMP_atom.Atom_get_value(self, *args)
9130 def set_value(self, *args):
9132 set_value(Atom self, FloatKey a0, IMP::Float a1)
9133 set_value(Atom self, IntKey a0, IMP::Int a1)
9134 set_value(Atom self, FloatsKey a0, IMP::Floats a1)
9135 set_value(Atom self, IntsKey a0, IMP::Ints a1)
9136 set_value(Atom self, StringKey a0, IMP::String a1)
9137 set_value(Atom self, ParticleIndexKey a0, Particle a1)
9138 set_value(Atom self, ObjectKey a0, Object a1)
9140 return _IMP_atom.Atom_set_value(self, *args)
9143 def remove_attribute(self, *args):
9145 remove_attribute(Atom self, FloatKey a0)
9146 remove_attribute(Atom self, IntKey a0)
9147 remove_attribute(Atom self, FloatsKey a0)
9148 remove_attribute(Atom self, IntsKey a0)
9149 remove_attribute(Atom self, StringKey a0)
9150 remove_attribute(Atom self, ParticleIndexKey a0)
9151 remove_attribute(Atom self, ObjectKey a0)
9153 return _IMP_atom.Atom_remove_attribute(self, *args)
9156 def has_attribute(self, *args):
9158 has_attribute(Atom self, FloatKey a0) -> bool
9159 has_attribute(Atom self, IntKey a0) -> bool
9160 has_attribute(Atom self, FloatsKey a0) -> bool
9161 has_attribute(Atom self, IntsKey a0) -> bool
9162 has_attribute(Atom self, StringKey a0) -> bool
9163 has_attribute(Atom self, ParticleIndexKey a0) -> bool
9164 has_attribute(Atom self, ObjectKey a0) -> bool
9166 return _IMP_atom.Atom_has_attribute(self, *args)
9169 def get_derivative(self, a0):
9170 """get_derivative(Atom self, FloatKey a0) -> double"""
9171 return _IMP_atom.Atom_get_derivative(self, a0)
9175 """get_name(Atom self) -> std::string"""
9176 return _IMP_atom.Atom_get_name(self)
9179 def clear_caches(self):
9180 """clear_caches(Atom self)"""
9181 return _IMP_atom.Atom_clear_caches(self)
9184 def set_name(self, a0):
9185 """set_name(Atom self, std::string a0)"""
9186 return _IMP_atom.Atom_set_name(self, a0)
9190 """set_check_level(Atom self, IMP::CheckLevel a0)"""
9191 return _IMP_atom.Atom_set_check_level(self, a0)
9194 def add_to_derivative(self, a0, a1, a2):
9195 """add_to_derivative(Atom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
9196 return _IMP_atom.Atom_add_to_derivative(self, a0, a1, a2)
9199 def set_is_optimized(self, a0, a1):
9200 """set_is_optimized(Atom self, FloatKey a0, bool a1)"""
9201 return _IMP_atom.Atom_set_is_optimized(self, a0, a1)
9204 def get_is_optimized(self, a0):
9205 """get_is_optimized(Atom self, FloatKey a0) -> bool"""
9206 return _IMP_atom.Atom_get_is_optimized(self, a0)
9210 """get_check_level(Atom self) -> IMP::CheckLevel"""
9211 return _IMP_atom.Atom_get_check_level(self)
9214 def __eq__(self, *args):
9216 __eq__(Atom self, Atom o) -> bool
9217 __eq__(Atom self, Particle d) -> bool
9219 return _IMP_atom.Atom___eq__(self, *args)
9222 def __ne__(self, *args):
9224 __ne__(Atom self, Atom o) -> bool
9225 __ne__(Atom self, Particle d) -> bool
9227 return _IMP_atom.Atom___ne__(self, *args)
9230 def __le__(self, *args):
9232 __le__(Atom self, Atom o) -> bool
9233 __le__(Atom self, Particle d) -> bool
9235 return _IMP_atom.Atom___le__(self, *args)
9238 def __lt__(self, *args):
9240 __lt__(Atom self, Atom o) -> bool
9241 __lt__(Atom self, Particle d) -> bool
9243 return _IMP_atom.Atom___lt__(self, *args)
9246 def __ge__(self, *args):
9248 __ge__(Atom self, Atom o) -> bool
9249 __ge__(Atom self, Particle d) -> bool
9251 return _IMP_atom.Atom___ge__(self, *args)
9254 def __gt__(self, *args):
9256 __gt__(Atom self, Atom o) -> bool
9257 __gt__(Atom self, Particle d) -> bool
9259 return _IMP_atom.Atom___gt__(self, *args)
9263 """__hash__(Atom self) -> std::size_t"""
9264 return _IMP_atom.Atom___hash__(self)
9268 """__str__(Atom self) -> std::string"""
9269 return _IMP_atom.Atom___str__(self)
9273 """__repr__(Atom self) -> std::string"""
9274 return _IMP_atom.Atom___repr__(self)
9276 __swig_destroy__ = _IMP_atom.delete_Atom
9277 __del__ =
lambda self:
None
9278 Atom_swigregister = _IMP_atom.Atom_swigregister
9279 Atom_swigregister(Atom)
9280 AT_UNKNOWN = cvar.AT_UNKNOWN
9290 AT_HA1 = cvar.AT_HA1
9291 AT_HA2 = cvar.AT_HA2
9292 AT_HA3 = cvar.AT_HA3
9295 AT_HB1 = cvar.AT_HB1
9296 AT_HB2 = cvar.AT_HB2
9297 AT_HB3 = cvar.AT_HB3
9298 AT_OXT = cvar.AT_OXT
9299 AT_CH3 = cvar.AT_CH3
9302 AT_CG1 = cvar.AT_CG1
9303 AT_CG2 = cvar.AT_CG2
9305 AT_HG1 = cvar.AT_HG1
9306 AT_HG2 = cvar.AT_HG2
9307 AT_HG3 = cvar.AT_HG3
9308 AT_HG11 = cvar.AT_HG11
9309 AT_HG21 = cvar.AT_HG21
9310 AT_HG31 = cvar.AT_HG31
9311 AT_HG12 = cvar.AT_HG12
9312 AT_HG13 = cvar.AT_HG13
9313 AT_HG22 = cvar.AT_HG22
9314 AT_HG23 = cvar.AT_HG23
9315 AT_HG32 = cvar.AT_HG32
9317 AT_OG1 = cvar.AT_OG1
9320 AT_CD1 = cvar.AT_CD1
9321 AT_CD2 = cvar.AT_CD2
9323 AT_HD1 = cvar.AT_HD1
9324 AT_HD2 = cvar.AT_HD2
9325 AT_HD3 = cvar.AT_HD3
9326 AT_HD11 = cvar.AT_HD11
9327 AT_HD21 = cvar.AT_HD21
9328 AT_HD31 = cvar.AT_HD31
9329 AT_HD12 = cvar.AT_HD12
9330 AT_HD13 = cvar.AT_HD13
9331 AT_HD22 = cvar.AT_HD22
9332 AT_HD23 = cvar.AT_HD23
9333 AT_HD32 = cvar.AT_HD32
9335 AT_OD1 = cvar.AT_OD1
9336 AT_OD2 = cvar.AT_OD2
9337 AT_ND1 = cvar.AT_ND1
9338 AT_ND2 = cvar.AT_ND2
9340 AT_CE1 = cvar.AT_CE1
9341 AT_CE2 = cvar.AT_CE2
9342 AT_CE3 = cvar.AT_CE3
9344 AT_HE1 = cvar.AT_HE1
9345 AT_HE2 = cvar.AT_HE2
9346 AT_HE3 = cvar.AT_HE3
9347 AT_HE21 = cvar.AT_HE21
9348 AT_HE22 = cvar.AT_HE22
9349 AT_OE1 = cvar.AT_OE1
9350 AT_OE2 = cvar.AT_OE2
9352 AT_NE1 = cvar.AT_NE1
9353 AT_NE2 = cvar.AT_NE2
9355 AT_CZ2 = cvar.AT_CZ2
9356 AT_CZ3 = cvar.AT_CZ3
9359 AT_HZ1 = cvar.AT_HZ1
9360 AT_HZ2 = cvar.AT_HZ2
9361 AT_HZ3 = cvar.AT_HZ3
9362 AT_CH2 = cvar.AT_CH2
9363 AT_NH1 = cvar.AT_NH1
9364 AT_NH2 = cvar.AT_NH2
9367 AT_HH11 = cvar.AT_HH11
9368 AT_HH21 = cvar.AT_HH21
9369 AT_HH2 = cvar.AT_HH2
9370 AT_HH12 = cvar.AT_HH12
9371 AT_HH22 = cvar.AT_HH22
9372 AT_HH13 = cvar.AT_HH13
9373 AT_HH23 = cvar.AT_HH23
9374 AT_HH33 = cvar.AT_HH33
9376 AT_OP1 = cvar.AT_OP1
9377 AT_OP2 = cvar.AT_OP2
9378 AT_OP3 = cvar.AT_OP3
9379 AT_O5p = cvar.AT_O5p
9380 AT_C5p = cvar.AT_C5p
9381 AT_H5p = cvar.AT_H5p
9382 AT_H5pp = cvar.AT_H5pp
9383 AT_C4p = cvar.AT_C4p
9384 AT_H4p = cvar.AT_H4p
9385 AT_O4p = cvar.AT_O4p
9386 AT_C1p = cvar.AT_C1p
9387 AT_H1p = cvar.AT_H1p
9388 AT_C3p = cvar.AT_C3p
9389 AT_H3p = cvar.AT_H3p
9390 AT_O3p = cvar.AT_O3p
9391 AT_C2p = cvar.AT_C2p
9392 AT_H2p = cvar.AT_H2p
9393 AT_H2pp = cvar.AT_H2pp
9394 AT_O2p = cvar.AT_O2p
9395 AT_HO2p = cvar.AT_HO2p
9407 AT_H61 = cvar.AT_H61
9408 AT_H62 = cvar.AT_H62
9412 AT_H21 = cvar.AT_H21
9413 AT_H22 = cvar.AT_H22
9418 AT_H41 = cvar.AT_H41
9419 AT_H42 = cvar.AT_H42
9422 AT_H71 = cvar.AT_H71
9423 AT_H72 = cvar.AT_H72
9424 AT_H73 = cvar.AT_H73
9425 AT_O1A = cvar.AT_O1A
9426 AT_O2A = cvar.AT_O2A
9427 AT_O3A = cvar.AT_O3A
9428 AT_O1B = cvar.AT_O1B
9429 AT_O2B = cvar.AT_O2B
9430 AT_O3B = cvar.AT_O3B
9431 AT_CAY = cvar.AT_CAY
9434 AT_CAT = cvar.AT_CAT
9436 def Atom_setup_particle(*args):
9438 setup_particle(Model m, ParticleIndex pi, Atom other) -> Atom
9439 setup_particle(_ParticleAdaptor decorator, Atom other) -> Atom
9440 setup_particle(Model m, ParticleIndex pi, AtomType atom_type) -> Atom
9441 Atom_setup_particle(_ParticleAdaptor decorator, AtomType atom_type) -> Atom
9443 return _IMP_atom.Atom_setup_particle(*args)
9445 def Atom_get_is_setup(*args):
9447 get_is_setup(_ParticleAdaptor p) -> bool
9448 Atom_get_is_setup(Model m, ParticleIndex pi) -> bool
9450 return _IMP_atom.Atom_get_is_setup(*args)
9452 def Atom_get_atom_type_key():
9453 """Atom_get_atom_type_key() -> IntKey"""
9454 return _IMP_atom.Atom_get_atom_type_key()
9456 def Atom_get_element_key():
9457 """Atom_get_element_key() -> IntKey"""
9458 return _IMP_atom.Atom_get_element_key()
9460 def Atom_get_input_index_key():
9461 """Atom_get_input_index_key() -> IntKey"""
9462 return _IMP_atom.Atom_get_input_index_key()
9464 def Atom_get_occupancy_key():
9465 """Atom_get_occupancy_key() -> FloatKey"""
9466 return _IMP_atom.Atom_get_occupancy_key()
9468 def Atom_get_temperature_factor_key():
9469 """Atom_get_temperature_factor_key() -> FloatKey"""
9470 return _IMP_atom.Atom_get_temperature_factor_key()
9475 get_residue(Hierarchy mhd, unsigned int index) -> Hierarchy
9476 get_residue(Atom d, bool nothrow=False) -> Residue
9477 get_residue(Atom d) -> Residue
9479 return _IMP_atom.get_residue(*args)
9482 """get_atom(Residue rd, AtomType at) -> Atom"""
9483 return _IMP_atom.get_atom(rd, at)
9486 """add_atom_type(std::string name, IMP::atom::Element e) -> AtomType"""
9487 return _IMP_atom.add_atom_type(name, e)
9489 def get_element_for_atom_type(at):
9490 """get_element_for_atom_type(AtomType at) -> IMP::atom::Element"""
9491 return _IMP_atom.get_element_for_atom_type(at)
9494 """get_atom_type_exists(std::string name) -> bool"""
9495 return _IMP_atom.get_atom_type_exists(name)
9496 class Residue(Hierarchy):
9497 """Proxy of C++ IMP::atom::Residue class"""
9498 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9500 def __init__(self, *args):
9502 __init__(IMP::atom::Residue self) -> Residue
9503 __init__(IMP::atom::Residue self, Model m, ParticleIndex id) -> Residue
9504 __init__(IMP::atom::Residue self, _ParticleAdaptor d) -> Residue
9506 this = _IMP_atom.new_Residue(*args)
9508 self.this.append(this)
9512 def show(self, *args):
9514 show(Residue self, _ostream out)
9517 return _IMP_atom.Residue_show(self, *args)
9520 def setup_particle(*args):
9522 setup_particle(Model m, ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
9523 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
9524 setup_particle(Model m, ParticleIndex pi, ResidueType t, int index) -> Residue
9525 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
9526 setup_particle(Model m, ParticleIndex pi, ResidueType t) -> Residue
9527 setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
9528 setup_particle(Model m, ParticleIndex pi, Residue other) -> Residue
9529 setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
9531 return _IMP_atom.Residue_setup_particle(*args)
9533 setup_particle = staticmethod(setup_particle)
9535 def get_is_setup(*args):
9537 get_is_setup(_ParticleAdaptor p) -> bool
9538 get_is_setup(Model m, ParticleIndex pi) -> bool
9540 return _IMP_atom.Residue_get_is_setup(*args)
9542 get_is_setup = staticmethod(get_is_setup)
9544 def get_residue_type(self):
9545 """get_residue_type(Residue self) -> ResidueType"""
9546 return _IMP_atom.Residue_get_residue_type(self)
9549 def set_residue_type(self, t):
9550 """set_residue_type(Residue self, ResidueType t)"""
9551 return _IMP_atom.Residue_set_residue_type(self, t)
9554 def get_is_protein(self):
9555 """get_is_protein(Residue self) -> bool"""
9556 return _IMP_atom.Residue_get_is_protein(self)
9559 def get_is_dna(self):
9560 """get_is_dna(Residue self) -> bool"""
9561 return _IMP_atom.Residue_get_is_dna(self)
9564 def get_is_rna(self):
9565 """get_is_rna(Residue self) -> bool"""
9566 return _IMP_atom.Residue_get_is_rna(self)
9570 """get_index(Residue self) -> IMP::Int"""
9571 return _IMP_atom.Residue_get_index(self)
9574 def set_index(self, t):
9575 """set_index(Residue self, IMP::Int t)"""
9576 return _IMP_atom.Residue_set_index(self, t)
9579 def get_insertion_code(self):
9580 """get_insertion_code(Residue self) -> char"""
9581 return _IMP_atom.Residue_get_insertion_code(self)
9584 def set_insertion_code(self, insertion_code):
9585 """set_insertion_code(Residue self, char insertion_code)"""
9586 return _IMP_atom.Residue_set_insertion_code(self, insertion_code)
9589 def get_index_key():
9590 """get_index_key() -> IntKey"""
9591 return _IMP_atom.Residue_get_index_key()
9593 get_index_key = staticmethod(get_index_key)
9595 def get_residue_type_key():
9596 """get_residue_type_key() -> IntKey"""
9597 return _IMP_atom.Residue_get_residue_type_key()
9599 get_residue_type_key = staticmethod(get_residue_type_key)
9601 def get_insertion_code_key():
9602 """get_insertion_code_key() -> IntKey"""
9603 return _IMP_atom.Residue_get_insertion_code_key()
9605 get_insertion_code_key = staticmethod(get_insertion_code_key)
9607 def get_type_changed_key():
9608 """get_type_changed_key() -> TriggerKey"""
9609 return _IMP_atom.Residue_get_type_changed_key()
9611 get_type_changed_key = staticmethod(get_type_changed_key)
9613 def add_attribute(self, *args):
9615 add_attribute(Residue self, FloatKey k, IMP::Float v, bool opt)
9616 add_attribute(Residue self, FloatKey a0, IMP::Float a1)
9617 add_attribute(Residue self, IntKey a0, IMP::Int a1)
9618 add_attribute(Residue self, FloatsKey a0, IMP::Floats a1)
9619 add_attribute(Residue self, IntsKey a0, IMP::Ints a1)
9620 add_attribute(Residue self, StringKey a0, IMP::String a1)
9621 add_attribute(Residue self, ParticleIndexKey a0, Particle a1)
9622 add_attribute(Residue self, ObjectKey a0, Object a1)
9624 return _IMP_atom.Residue_add_attribute(self, *args)
9627 def get_value(self, *args):
9629 get_value(Residue self, FloatKey a0) -> IMP::Float
9630 get_value(Residue self, IntKey a0) -> IMP::Int
9631 get_value(Residue self, FloatsKey a0) -> IMP::Floats
9632 get_value(Residue self, IntsKey a0) -> IMP::Ints
9633 get_value(Residue self, StringKey a0) -> IMP::String
9634 get_value(Residue self, ParticleIndexKey a0) -> Particle
9635 get_value(Residue self, ObjectKey a0) -> Object
9637 return _IMP_atom.Residue_get_value(self, *args)
9640 def set_value(self, *args):
9642 set_value(Residue self, FloatKey a0, IMP::Float a1)
9643 set_value(Residue self, IntKey a0, IMP::Int a1)
9644 set_value(Residue self, FloatsKey a0, IMP::Floats a1)
9645 set_value(Residue self, IntsKey a0, IMP::Ints a1)
9646 set_value(Residue self, StringKey a0, IMP::String a1)
9647 set_value(Residue self, ParticleIndexKey a0, Particle a1)
9648 set_value(Residue self, ObjectKey a0, Object a1)
9650 return _IMP_atom.Residue_set_value(self, *args)
9653 def remove_attribute(self, *args):
9655 remove_attribute(Residue self, FloatKey a0)
9656 remove_attribute(Residue self, IntKey a0)
9657 remove_attribute(Residue self, FloatsKey a0)
9658 remove_attribute(Residue self, IntsKey a0)
9659 remove_attribute(Residue self, StringKey a0)
9660 remove_attribute(Residue self, ParticleIndexKey a0)
9661 remove_attribute(Residue self, ObjectKey a0)
9663 return _IMP_atom.Residue_remove_attribute(self, *args)
9666 def has_attribute(self, *args):
9668 has_attribute(Residue self, FloatKey a0) -> bool
9669 has_attribute(Residue self, IntKey a0) -> bool
9670 has_attribute(Residue self, FloatsKey a0) -> bool
9671 has_attribute(Residue self, IntsKey a0) -> bool
9672 has_attribute(Residue self, StringKey a0) -> bool
9673 has_attribute(Residue self, ParticleIndexKey a0) -> bool
9674 has_attribute(Residue self, ObjectKey a0) -> bool
9676 return _IMP_atom.Residue_has_attribute(self, *args)
9679 def get_derivative(self, a0):
9680 """get_derivative(Residue self, FloatKey a0) -> double"""
9681 return _IMP_atom.Residue_get_derivative(self, a0)
9685 """get_name(Residue self) -> std::string"""
9686 return _IMP_atom.Residue_get_name(self)
9689 def clear_caches(self):
9690 """clear_caches(Residue self)"""
9691 return _IMP_atom.Residue_clear_caches(self)
9694 def set_name(self, a0):
9695 """set_name(Residue self, std::string a0)"""
9696 return _IMP_atom.Residue_set_name(self, a0)
9700 """set_check_level(Residue self, IMP::CheckLevel a0)"""
9701 return _IMP_atom.Residue_set_check_level(self, a0)
9704 def add_to_derivative(self, a0, a1, a2):
9705 """add_to_derivative(Residue self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
9706 return _IMP_atom.Residue_add_to_derivative(self, a0, a1, a2)
9709 def set_is_optimized(self, a0, a1):
9710 """set_is_optimized(Residue self, FloatKey a0, bool a1)"""
9711 return _IMP_atom.Residue_set_is_optimized(self, a0, a1)
9714 def get_is_optimized(self, a0):
9715 """get_is_optimized(Residue self, FloatKey a0) -> bool"""
9716 return _IMP_atom.Residue_get_is_optimized(self, a0)
9720 """get_check_level(Residue self) -> IMP::CheckLevel"""
9721 return _IMP_atom.Residue_get_check_level(self)
9724 def __eq__(self, *args):
9726 __eq__(Residue self, Residue o) -> bool
9727 __eq__(Residue self, Particle d) -> bool
9729 return _IMP_atom.Residue___eq__(self, *args)
9732 def __ne__(self, *args):
9734 __ne__(Residue self, Residue o) -> bool
9735 __ne__(Residue self, Particle d) -> bool
9737 return _IMP_atom.Residue___ne__(self, *args)
9740 def __le__(self, *args):
9742 __le__(Residue self, Residue o) -> bool
9743 __le__(Residue self, Particle d) -> bool
9745 return _IMP_atom.Residue___le__(self, *args)
9748 def __lt__(self, *args):
9750 __lt__(Residue self, Residue o) -> bool
9751 __lt__(Residue self, Particle d) -> bool
9753 return _IMP_atom.Residue___lt__(self, *args)
9756 def __ge__(self, *args):
9758 __ge__(Residue self, Residue o) -> bool
9759 __ge__(Residue self, Particle d) -> bool
9761 return _IMP_atom.Residue___ge__(self, *args)
9764 def __gt__(self, *args):
9766 __gt__(Residue self, Residue o) -> bool
9767 __gt__(Residue self, Particle d) -> bool
9769 return _IMP_atom.Residue___gt__(self, *args)
9773 """__hash__(Residue self) -> std::size_t"""
9774 return _IMP_atom.Residue___hash__(self)
9778 """__str__(Residue self) -> std::string"""
9779 return _IMP_atom.Residue___str__(self)
9783 """__repr__(Residue self) -> std::string"""
9784 return _IMP_atom.Residue___repr__(self)
9786 __swig_destroy__ = _IMP_atom.delete_Residue
9787 __del__ =
lambda self:
None
9788 Residue_swigregister = _IMP_atom.Residue_swigregister
9789 Residue_swigregister(Residue)
9828 def Residue_setup_particle(*args):
9830 setup_particle(Model m, ParticleIndex pi, ResidueType t, int index, int insertion_code) -> Residue
9831 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index, int insertion_code) -> Residue
9832 setup_particle(Model m, ParticleIndex pi, ResidueType t, int index) -> Residue
9833 setup_particle(_ParticleAdaptor decorator, ResidueType t, int index) -> Residue
9834 setup_particle(Model m, ParticleIndex pi, ResidueType t) -> Residue
9835 setup_particle(_ParticleAdaptor decorator, ResidueType t) -> Residue
9836 setup_particle(Model m, ParticleIndex pi, Residue other) -> Residue
9837 Residue_setup_particle(_ParticleAdaptor decorator, Residue other) -> Residue
9839 return _IMP_atom.Residue_setup_particle(*args)
9841 def Residue_get_is_setup(*args):
9843 get_is_setup(_ParticleAdaptor p) -> bool
9844 Residue_get_is_setup(Model m, ParticleIndex pi) -> bool
9846 return _IMP_atom.Residue_get_is_setup(*args)
9848 def Residue_get_index_key():
9849 """Residue_get_index_key() -> IntKey"""
9850 return _IMP_atom.Residue_get_index_key()
9852 def Residue_get_residue_type_key():
9853 """Residue_get_residue_type_key() -> IntKey"""
9854 return _IMP_atom.Residue_get_residue_type_key()
9856 def Residue_get_insertion_code_key():
9857 """Residue_get_insertion_code_key() -> IntKey"""
9858 return _IMP_atom.Residue_get_insertion_code_key()
9860 def Residue_get_type_changed_key():
9861 """Residue_get_type_changed_key() -> TriggerKey"""
9862 return _IMP_atom.Residue_get_type_changed_key()
9866 """get_next_residue(Residue rd) -> Hierarchy"""
9867 return _IMP_atom.get_next_residue(rd)
9870 """get_previous_residue(Residue rd) -> Hierarchy"""
9871 return _IMP_atom.get_previous_residue(rd)
9874 """get_one_letter_code(ResidueType c) -> char"""
9875 return _IMP_atom.get_one_letter_code(c)
9877 _IMP_atom.BALLS_swigconstant(_IMP_atom)
9878 BALLS = _IMP_atom.BALLS
9880 _IMP_atom.DENSITIES_swigconstant(_IMP_atom)
9881 DENSITIES = _IMP_atom.DENSITIES
9882 class Representation(Hierarchy):
9883 """Proxy of C++ IMP::atom::Representation class"""
9884 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
9886 def setup_particle(*args):
9888 setup_particle(Model m, ParticleIndex pi) -> Representation
9889 setup_particle(_ParticleAdaptor decorator) -> Representation
9890 setup_particle(Model m, ParticleIndex pi, double resolution) -> Representation
9891 setup_particle(_ParticleAdaptor decorator, double resolution) -> Representation
9892 setup_particle(Model m, ParticleIndex pi, Representation other) -> Representation
9893 setup_particle(_ParticleAdaptor decorator, Representation other) -> Representation
9895 return _IMP_atom.Representation_setup_particle(*args)
9897 setup_particle = staticmethod(setup_particle)
9899 def __init__(self, *args):
9901 __init__(IMP::atom::Representation self) -> Representation
9902 __init__(IMP::atom::Representation self, Model m, ParticleIndex id) -> Representation
9903 __init__(IMP::atom::Representation self, _ParticleAdaptor d) -> Representation
9905 this = _IMP_atom.new_Representation(*args)
9907 self.this.append(this)
9911 def show(self, *args):
9913 show(Representation self, _ostream out)
9914 show(Representation self)
9916 return _IMP_atom.Representation_show(self, *args)
9919 def get_is_setup(*args):
9921 get_is_setup(_ParticleAdaptor p) -> bool
9922 get_is_setup(Model m, ParticleIndex pi) -> bool
9924 return _IMP_atom.Representation_get_is_setup(*args)
9926 get_is_setup = staticmethod(get_is_setup)
9930 get_representation(Representation self, double resolution, IMP::atom::RepresentationType type) -> Hierarchy
9931 get_representation(Representation self, double resolution) -> Hierarchy
9933 return _IMP_atom.Representation_get_representation(self, *args)
9936 def get_representations(self, *args):
9938 get_representations(Representation self, IMP::atom::RepresentationType type) -> IMP::atom::Hierarchies
9939 get_representations(Representation self) -> IMP::atom::Hierarchies
9941 return _IMP_atom.Representation_get_representations(self, *args)
9944 def add_representation(self, *args):
9946 add_representation(Representation self, _ParticleIndexAdaptor rep, IMP::atom::RepresentationType type, double resolution=-1)
9947 add_representation(Representation self, _ParticleIndexAdaptor rep, IMP::atom::RepresentationType type)
9948 add_representation(Representation self, _ParticleIndexAdaptor rep)
9950 return _IMP_atom.Representation_add_representation(self, *args)
9953 def get_resolutions(self, *args):
9955 get_resolutions(Representation self, IMP::atom::RepresentationType type) -> IMP::Floats
9956 get_resolutions(Representation self) -> IMP::Floats
9958 return _IMP_atom.Representation_get_resolutions(self, *args)
9961 def remove_representation(self, rep):
9962 """remove_representation(Representation self, _ParticleIndexAdaptor rep)"""
9963 return _IMP_atom.Representation_remove_representation(self, rep)
9966 def update_parents(self):
9967 """update_parents(Representation self)"""
9968 return _IMP_atom.Representation_update_parents(self)
9971 def add_attribute(self, *args):
9973 add_attribute(Representation self, FloatKey k, IMP::Float v, bool opt)
9974 add_attribute(Representation self, FloatKey a0, IMP::Float a1)
9975 add_attribute(Representation self, IntKey a0, IMP::Int a1)
9976 add_attribute(Representation self, FloatsKey a0, IMP::Floats a1)
9977 add_attribute(Representation self, IntsKey a0, IMP::Ints a1)
9978 add_attribute(Representation self, StringKey a0, IMP::String a1)
9979 add_attribute(Representation self, ParticleIndexKey a0, Particle a1)
9980 add_attribute(Representation self, ObjectKey a0, Object a1)
9982 return _IMP_atom.Representation_add_attribute(self, *args)
9985 def get_value(self, *args):
9987 get_value(Representation self, FloatKey a0) -> IMP::Float
9988 get_value(Representation self, IntKey a0) -> IMP::Int
9989 get_value(Representation self, FloatsKey a0) -> IMP::Floats
9990 get_value(Representation self, IntsKey a0) -> IMP::Ints
9991 get_value(Representation self, StringKey a0) -> IMP::String
9992 get_value(Representation self, ParticleIndexKey a0) -> Particle
9993 get_value(Representation self, ObjectKey a0) -> Object
9995 return _IMP_atom.Representation_get_value(self, *args)
9998 def set_value(self, *args):
10000 set_value(Representation self, FloatKey a0, IMP::Float a1)
10001 set_value(Representation self, IntKey a0, IMP::Int a1)
10002 set_value(Representation self, FloatsKey a0, IMP::Floats a1)
10003 set_value(Representation self, IntsKey a0, IMP::Ints a1)
10004 set_value(Representation self, StringKey a0, IMP::String a1)
10005 set_value(Representation self, ParticleIndexKey a0, Particle a1)
10006 set_value(Representation self, ObjectKey a0, Object a1)
10008 return _IMP_atom.Representation_set_value(self, *args)
10011 def remove_attribute(self, *args):
10013 remove_attribute(Representation self, FloatKey a0)
10014 remove_attribute(Representation self, IntKey a0)
10015 remove_attribute(Representation self, FloatsKey a0)
10016 remove_attribute(Representation self, IntsKey a0)
10017 remove_attribute(Representation self, StringKey a0)
10018 remove_attribute(Representation self, ParticleIndexKey a0)
10019 remove_attribute(Representation self, ObjectKey a0)
10021 return _IMP_atom.Representation_remove_attribute(self, *args)
10024 def has_attribute(self, *args):
10026 has_attribute(Representation self, FloatKey a0) -> bool
10027 has_attribute(Representation self, IntKey a0) -> bool
10028 has_attribute(Representation self, FloatsKey a0) -> bool
10029 has_attribute(Representation self, IntsKey a0) -> bool
10030 has_attribute(Representation self, StringKey a0) -> bool
10031 has_attribute(Representation self, ParticleIndexKey a0) -> bool
10032 has_attribute(Representation self, ObjectKey a0) -> bool
10034 return _IMP_atom.Representation_has_attribute(self, *args)
10037 def get_derivative(self, a0):
10038 """get_derivative(Representation self, FloatKey a0) -> double"""
10039 return _IMP_atom.Representation_get_derivative(self, a0)
10042 def get_name(self):
10043 """get_name(Representation self) -> std::string"""
10044 return _IMP_atom.Representation_get_name(self)
10047 def clear_caches(self):
10048 """clear_caches(Representation self)"""
10049 return _IMP_atom.Representation_clear_caches(self)
10052 def set_name(self, a0):
10053 """set_name(Representation self, std::string a0)"""
10054 return _IMP_atom.Representation_set_name(self, a0)
10058 """set_check_level(Representation self, IMP::CheckLevel a0)"""
10059 return _IMP_atom.Representation_set_check_level(self, a0)
10062 def add_to_derivative(self, a0, a1, a2):
10063 """add_to_derivative(Representation self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
10064 return _IMP_atom.Representation_add_to_derivative(self, a0, a1, a2)
10067 def set_is_optimized(self, a0, a1):
10068 """set_is_optimized(Representation self, FloatKey a0, bool a1)"""
10069 return _IMP_atom.Representation_set_is_optimized(self, a0, a1)
10072 def get_is_optimized(self, a0):
10073 """get_is_optimized(Representation self, FloatKey a0) -> bool"""
10074 return _IMP_atom.Representation_get_is_optimized(self, a0)
10078 """get_check_level(Representation self) -> IMP::CheckLevel"""
10079 return _IMP_atom.Representation_get_check_level(self)
10082 def __eq__(self, *args):
10084 __eq__(Representation self, Representation o) -> bool
10085 __eq__(Representation self, Particle d) -> bool
10087 return _IMP_atom.Representation___eq__(self, *args)
10090 def __ne__(self, *args):
10092 __ne__(Representation self, Representation o) -> bool
10093 __ne__(Representation self, Particle d) -> bool
10095 return _IMP_atom.Representation___ne__(self, *args)
10098 def __le__(self, *args):
10100 __le__(Representation self, Representation o) -> bool
10101 __le__(Representation self, Particle d) -> bool
10103 return _IMP_atom.Representation___le__(self, *args)
10106 def __lt__(self, *args):
10108 __lt__(Representation self, Representation o) -> bool
10109 __lt__(Representation self, Particle d) -> bool
10111 return _IMP_atom.Representation___lt__(self, *args)
10114 def __ge__(self, *args):
10116 __ge__(Representation self, Representation o) -> bool
10117 __ge__(Representation self, Particle d) -> bool
10119 return _IMP_atom.Representation___ge__(self, *args)
10122 def __gt__(self, *args):
10124 __gt__(Representation self, Representation o) -> bool
10125 __gt__(Representation self, Particle d) -> bool
10127 return _IMP_atom.Representation___gt__(self, *args)
10130 def __hash__(self):
10131 """__hash__(Representation self) -> std::size_t"""
10132 return _IMP_atom.Representation___hash__(self)
10136 """__str__(Representation self) -> std::string"""
10137 return _IMP_atom.Representation___str__(self)
10140 def __repr__(self):
10141 """__repr__(Representation self) -> std::string"""
10142 return _IMP_atom.Representation___repr__(self)
10144 __swig_destroy__ = _IMP_atom.delete_Representation
10145 __del__ =
lambda self:
None
10146 Representation_swigregister = _IMP_atom.Representation_swigregister
10147 Representation_swigregister(Representation)
10148 ALL_RESOLUTIONS = cvar.ALL_RESOLUTIONS
10150 def Representation_setup_particle(*args):
10152 setup_particle(Model m, ParticleIndex pi) -> Representation
10153 setup_particle(_ParticleAdaptor decorator) -> Representation
10154 setup_particle(Model m, ParticleIndex pi, double resolution) -> Representation
10155 setup_particle(_ParticleAdaptor decorator, double resolution) -> Representation
10156 setup_particle(Model m, ParticleIndex pi, Representation other) -> Representation
10157 Representation_setup_particle(_ParticleAdaptor decorator, Representation other) -> Representation
10159 return _IMP_atom.Representation_setup_particle(*args)
10161 def Representation_get_is_setup(*args):
10163 get_is_setup(_ParticleAdaptor p) -> bool
10164 Representation_get_is_setup(Model m, ParticleIndex pi) -> bool
10166 return _IMP_atom.Representation_get_is_setup(*args)
10171 get_resolution(Model m, ParticleIndex pi) -> double
10172 get_resolution(Hierarchy h) -> double
10174 return _IMP_atom.get_resolution(*args)
10178 get_representation(Hierarchy h, bool nothrow=False) -> Representation
10179 get_representation(Hierarchy h) -> Representation
10181 return _IMP_atom.get_representation(h, nothrow)
10185 show_with_representations(Hierarchy h, _ostream out)
10186 show_with_representations(Hierarchy h)
10188 return _IMP_atom.show_with_representations(*args)
10189 class State(Hierarchy):
10190 """Proxy of C++ IMP::atom::State class"""
10191 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10193 def setup_particle(*args):
10195 setup_particle(Model m, ParticleIndex pi, unsigned int index) -> State
10196 setup_particle(_ParticleAdaptor decorator, unsigned int index) -> State
10197 setup_particle(Model m, ParticleIndex pi, State other) -> State
10198 setup_particle(_ParticleAdaptor decorator, State other) -> State
10200 return _IMP_atom.State_setup_particle(*args)
10202 setup_particle = staticmethod(setup_particle)
10204 def __init__(self, *args):
10206 __init__(IMP::atom::State self) -> State
10207 __init__(IMP::atom::State self, Model m, ParticleIndex id) -> State
10208 __init__(IMP::atom::State self, _ParticleAdaptor d) -> State
10210 this = _IMP_atom.new_State(*args)
10212 self.this.append(this)
10216 def show(self, *args):
10218 show(State self, _ostream out)
10221 return _IMP_atom.State_show(self, *args)
10224 def get_is_setup(*args):
10226 get_is_setup(_ParticleAdaptor p) -> bool
10227 get_is_setup(Model m, ParticleIndex pi) -> bool
10229 return _IMP_atom.State_get_is_setup(*args)
10231 get_is_setup = staticmethod(get_is_setup)
10234 """get_state_index(State self) -> unsigned int"""
10235 return _IMP_atom.State_get_state_index(self)
10238 def add_attribute(self, *args):
10240 add_attribute(State self, FloatKey k, IMP::Float v, bool opt)
10241 add_attribute(State self, FloatKey a0, IMP::Float a1)
10242 add_attribute(State self, IntKey a0, IMP::Int a1)
10243 add_attribute(State self, FloatsKey a0, IMP::Floats a1)
10244 add_attribute(State self, IntsKey a0, IMP::Ints a1)
10245 add_attribute(State self, StringKey a0, IMP::String a1)
10246 add_attribute(State self, ParticleIndexKey a0, Particle a1)
10247 add_attribute(State self, ObjectKey a0, Object a1)
10249 return _IMP_atom.State_add_attribute(self, *args)
10252 def get_value(self, *args):
10254 get_value(State self, FloatKey a0) -> IMP::Float
10255 get_value(State self, IntKey a0) -> IMP::Int
10256 get_value(State self, FloatsKey a0) -> IMP::Floats
10257 get_value(State self, IntsKey a0) -> IMP::Ints
10258 get_value(State self, StringKey a0) -> IMP::String
10259 get_value(State self, ParticleIndexKey a0) -> Particle
10260 get_value(State self, ObjectKey a0) -> Object
10262 return _IMP_atom.State_get_value(self, *args)
10265 def set_value(self, *args):
10267 set_value(State self, FloatKey a0, IMP::Float a1)
10268 set_value(State self, IntKey a0, IMP::Int a1)
10269 set_value(State self, FloatsKey a0, IMP::Floats a1)
10270 set_value(State self, IntsKey a0, IMP::Ints a1)
10271 set_value(State self, StringKey a0, IMP::String a1)
10272 set_value(State self, ParticleIndexKey a0, Particle a1)
10273 set_value(State self, ObjectKey a0, Object a1)
10275 return _IMP_atom.State_set_value(self, *args)
10278 def remove_attribute(self, *args):
10280 remove_attribute(State self, FloatKey a0)
10281 remove_attribute(State self, IntKey a0)
10282 remove_attribute(State self, FloatsKey a0)
10283 remove_attribute(State self, IntsKey a0)
10284 remove_attribute(State self, StringKey a0)
10285 remove_attribute(State self, ParticleIndexKey a0)
10286 remove_attribute(State self, ObjectKey a0)
10288 return _IMP_atom.State_remove_attribute(self, *args)
10291 def has_attribute(self, *args):
10293 has_attribute(State self, FloatKey a0) -> bool
10294 has_attribute(State self, IntKey a0) -> bool
10295 has_attribute(State self, FloatsKey a0) -> bool
10296 has_attribute(State self, IntsKey a0) -> bool
10297 has_attribute(State self, StringKey a0) -> bool
10298 has_attribute(State self, ParticleIndexKey a0) -> bool
10299 has_attribute(State self, ObjectKey a0) -> bool
10301 return _IMP_atom.State_has_attribute(self, *args)
10304 def get_derivative(self, a0):
10305 """get_derivative(State self, FloatKey a0) -> double"""
10306 return _IMP_atom.State_get_derivative(self, a0)
10309 def get_name(self):
10310 """get_name(State self) -> std::string"""
10311 return _IMP_atom.State_get_name(self)
10314 def clear_caches(self):
10315 """clear_caches(State self)"""
10316 return _IMP_atom.State_clear_caches(self)
10319 def set_name(self, a0):
10320 """set_name(State self, std::string a0)"""
10321 return _IMP_atom.State_set_name(self, a0)
10325 """set_check_level(State self, IMP::CheckLevel a0)"""
10326 return _IMP_atom.State_set_check_level(self, a0)
10329 def add_to_derivative(self, a0, a1, a2):
10330 """add_to_derivative(State self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
10331 return _IMP_atom.State_add_to_derivative(self, a0, a1, a2)
10334 def set_is_optimized(self, a0, a1):
10335 """set_is_optimized(State self, FloatKey a0, bool a1)"""
10336 return _IMP_atom.State_set_is_optimized(self, a0, a1)
10339 def get_is_optimized(self, a0):
10340 """get_is_optimized(State self, FloatKey a0) -> bool"""
10341 return _IMP_atom.State_get_is_optimized(self, a0)
10345 """get_check_level(State self) -> IMP::CheckLevel"""
10346 return _IMP_atom.State_get_check_level(self)
10349 def __eq__(self, *args):
10351 __eq__(State self, State o) -> bool
10352 __eq__(State self, Particle d) -> bool
10354 return _IMP_atom.State___eq__(self, *args)
10357 def __ne__(self, *args):
10359 __ne__(State self, State o) -> bool
10360 __ne__(State self, Particle d) -> bool
10362 return _IMP_atom.State___ne__(self, *args)
10365 def __le__(self, *args):
10367 __le__(State self, State o) -> bool
10368 __le__(State self, Particle d) -> bool
10370 return _IMP_atom.State___le__(self, *args)
10373 def __lt__(self, *args):
10375 __lt__(State self, State o) -> bool
10376 __lt__(State self, Particle d) -> bool
10378 return _IMP_atom.State___lt__(self, *args)
10381 def __ge__(self, *args):
10383 __ge__(State self, State o) -> bool
10384 __ge__(State self, Particle d) -> bool
10386 return _IMP_atom.State___ge__(self, *args)
10389 def __gt__(self, *args):
10391 __gt__(State self, State o) -> bool
10392 __gt__(State self, Particle d) -> bool
10394 return _IMP_atom.State___gt__(self, *args)
10397 def __hash__(self):
10398 """__hash__(State self) -> std::size_t"""
10399 return _IMP_atom.State___hash__(self)
10403 """__str__(State self) -> std::string"""
10404 return _IMP_atom.State___str__(self)
10407 def __repr__(self):
10408 """__repr__(State self) -> std::string"""
10409 return _IMP_atom.State___repr__(self)
10411 __swig_destroy__ = _IMP_atom.delete_State
10412 __del__ =
lambda self:
None
10413 State_swigregister = _IMP_atom.State_swigregister
10414 State_swigregister(State)
10416 def State_setup_particle(*args):
10418 setup_particle(Model m, ParticleIndex pi, unsigned int index) -> State
10419 setup_particle(_ParticleAdaptor decorator, unsigned int index) -> State
10420 setup_particle(Model m, ParticleIndex pi, State other) -> State
10421 State_setup_particle(_ParticleAdaptor decorator, State other) -> State
10423 return _IMP_atom.State_setup_particle(*args)
10425 def State_get_is_setup(*args):
10427 get_is_setup(_ParticleAdaptor p) -> bool
10428 State_get_is_setup(Model m, ParticleIndex pi) -> bool
10430 return _IMP_atom.State_get_is_setup(*args)
10434 """get_state_index(Hierarchy h) -> int"""
10435 return _IMP_atom.get_state_index(h)
10438 """get_phi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
10439 return _IMP_atom.get_phi_dihedral_atoms(rd)
10442 """get_psi_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
10443 return _IMP_atom.get_psi_dihedral_atoms(rd)
10446 """get_omega_dihedral_atoms(Residue rd) -> IMP::atom::Atoms"""
10447 return _IMP_atom.get_omega_dihedral_atoms(rd)
10450 """get_chi_dihedral_atom_types(ResidueType rt) -> IMP::Vector< IMP::atom::AtomTypes >"""
10451 return _IMP_atom.get_chi_dihedral_atom_types(rt)
10454 """get_chi_dihedral_atoms(Residue rd) -> IMP::Vector< IMP::atom::Atoms >"""
10455 return _IMP_atom.get_chi_dihedral_atoms(rd)
10458 """get_chi_dihedral_particle_indexes(Residue rd) -> IMP::ParticleIndexQuads"""
10459 return _IMP_atom.get_chi_dihedral_particle_indexes(rd)
10460 class Molecule(Hierarchy):
10461 """Proxy of C++ IMP::atom::Molecule class"""
10462 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10464 def __init__(self, *args):
10466 __init__(IMP::atom::Molecule self) -> Molecule
10467 __init__(IMP::atom::Molecule self, Model m, ParticleIndex id) -> Molecule
10468 __init__(IMP::atom::Molecule self, _ParticleAdaptor d) -> Molecule
10470 this = _IMP_atom.new_Molecule(*args)
10472 self.this.append(this)
10476 def show(self, *args):
10478 show(Molecule self, _ostream out)
10479 show(Molecule self)
10481 return _IMP_atom.Molecule_show(self, *args)
10484 def setup_particle(*args):
10486 setup_particle(Model m, ParticleIndex pi) -> Molecule
10487 setup_particle(_ParticleAdaptor decorator) -> Molecule
10488 setup_particle(Model m, ParticleIndex pi, Molecule other) -> Molecule
10489 setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
10491 return _IMP_atom.Molecule_setup_particle(*args)
10493 setup_particle = staticmethod(setup_particle)
10495 def get_is_setup(*args):
10497 get_is_setup(_ParticleAdaptor p) -> bool
10498 get_is_setup(Model m, ParticleIndex pi) -> bool
10500 return _IMP_atom.Molecule_get_is_setup(*args)
10502 get_is_setup = staticmethod(get_is_setup)
10504 def add_attribute(self, *args):
10506 add_attribute(Molecule self, FloatKey k, IMP::Float v, bool opt)
10507 add_attribute(Molecule self, FloatKey a0, IMP::Float a1)
10508 add_attribute(Molecule self, IntKey a0, IMP::Int a1)
10509 add_attribute(Molecule self, FloatsKey a0, IMP::Floats a1)
10510 add_attribute(Molecule self, IntsKey a0, IMP::Ints a1)
10511 add_attribute(Molecule self, StringKey a0, IMP::String a1)
10512 add_attribute(Molecule self, ParticleIndexKey a0, Particle a1)
10513 add_attribute(Molecule self, ObjectKey a0, Object a1)
10515 return _IMP_atom.Molecule_add_attribute(self, *args)
10518 def get_value(self, *args):
10520 get_value(Molecule self, FloatKey a0) -> IMP::Float
10521 get_value(Molecule self, IntKey a0) -> IMP::Int
10522 get_value(Molecule self, FloatsKey a0) -> IMP::Floats
10523 get_value(Molecule self, IntsKey a0) -> IMP::Ints
10524 get_value(Molecule self, StringKey a0) -> IMP::String
10525 get_value(Molecule self, ParticleIndexKey a0) -> Particle
10526 get_value(Molecule self, ObjectKey a0) -> Object
10528 return _IMP_atom.Molecule_get_value(self, *args)
10531 def set_value(self, *args):
10533 set_value(Molecule self, FloatKey a0, IMP::Float a1)
10534 set_value(Molecule self, IntKey a0, IMP::Int a1)
10535 set_value(Molecule self, FloatsKey a0, IMP::Floats a1)
10536 set_value(Molecule self, IntsKey a0, IMP::Ints a1)
10537 set_value(Molecule self, StringKey a0, IMP::String a1)
10538 set_value(Molecule self, ParticleIndexKey a0, Particle a1)
10539 set_value(Molecule self, ObjectKey a0, Object a1)
10541 return _IMP_atom.Molecule_set_value(self, *args)
10544 def remove_attribute(self, *args):
10546 remove_attribute(Molecule self, FloatKey a0)
10547 remove_attribute(Molecule self, IntKey a0)
10548 remove_attribute(Molecule self, FloatsKey a0)
10549 remove_attribute(Molecule self, IntsKey a0)
10550 remove_attribute(Molecule self, StringKey a0)
10551 remove_attribute(Molecule self, ParticleIndexKey a0)
10552 remove_attribute(Molecule self, ObjectKey a0)
10554 return _IMP_atom.Molecule_remove_attribute(self, *args)
10557 def has_attribute(self, *args):
10559 has_attribute(Molecule self, FloatKey a0) -> bool
10560 has_attribute(Molecule self, IntKey a0) -> bool
10561 has_attribute(Molecule self, FloatsKey a0) -> bool
10562 has_attribute(Molecule self, IntsKey a0) -> bool
10563 has_attribute(Molecule self, StringKey a0) -> bool
10564 has_attribute(Molecule self, ParticleIndexKey a0) -> bool
10565 has_attribute(Molecule self, ObjectKey a0) -> bool
10567 return _IMP_atom.Molecule_has_attribute(self, *args)
10570 def get_derivative(self, a0):
10571 """get_derivative(Molecule self, FloatKey a0) -> double"""
10572 return _IMP_atom.Molecule_get_derivative(self, a0)
10575 def get_name(self):
10576 """get_name(Molecule self) -> std::string"""
10577 return _IMP_atom.Molecule_get_name(self)
10580 def clear_caches(self):
10581 """clear_caches(Molecule self)"""
10582 return _IMP_atom.Molecule_clear_caches(self)
10585 def set_name(self, a0):
10586 """set_name(Molecule self, std::string a0)"""
10587 return _IMP_atom.Molecule_set_name(self, a0)
10591 """set_check_level(Molecule self, IMP::CheckLevel a0)"""
10592 return _IMP_atom.Molecule_set_check_level(self, a0)
10595 def add_to_derivative(self, a0, a1, a2):
10596 """add_to_derivative(Molecule self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
10597 return _IMP_atom.Molecule_add_to_derivative(self, a0, a1, a2)
10600 def set_is_optimized(self, a0, a1):
10601 """set_is_optimized(Molecule self, FloatKey a0, bool a1)"""
10602 return _IMP_atom.Molecule_set_is_optimized(self, a0, a1)
10605 def get_is_optimized(self, a0):
10606 """get_is_optimized(Molecule self, FloatKey a0) -> bool"""
10607 return _IMP_atom.Molecule_get_is_optimized(self, a0)
10611 """get_check_level(Molecule self) -> IMP::CheckLevel"""
10612 return _IMP_atom.Molecule_get_check_level(self)
10615 def __eq__(self, *args):
10617 __eq__(Molecule self, Molecule o) -> bool
10618 __eq__(Molecule self, Particle d) -> bool
10620 return _IMP_atom.Molecule___eq__(self, *args)
10623 def __ne__(self, *args):
10625 __ne__(Molecule self, Molecule o) -> bool
10626 __ne__(Molecule self, Particle d) -> bool
10628 return _IMP_atom.Molecule___ne__(self, *args)
10631 def __le__(self, *args):
10633 __le__(Molecule self, Molecule o) -> bool
10634 __le__(Molecule self, Particle d) -> bool
10636 return _IMP_atom.Molecule___le__(self, *args)
10639 def __lt__(self, *args):
10641 __lt__(Molecule self, Molecule o) -> bool
10642 __lt__(Molecule self, Particle d) -> bool
10644 return _IMP_atom.Molecule___lt__(self, *args)
10647 def __ge__(self, *args):
10649 __ge__(Molecule self, Molecule o) -> bool
10650 __ge__(Molecule self, Particle d) -> bool
10652 return _IMP_atom.Molecule___ge__(self, *args)
10655 def __gt__(self, *args):
10657 __gt__(Molecule self, Molecule o) -> bool
10658 __gt__(Molecule self, Particle d) -> bool
10660 return _IMP_atom.Molecule___gt__(self, *args)
10663 def __hash__(self):
10664 """__hash__(Molecule self) -> std::size_t"""
10665 return _IMP_atom.Molecule___hash__(self)
10669 """__str__(Molecule self) -> std::string"""
10670 return _IMP_atom.Molecule___str__(self)
10673 def __repr__(self):
10674 """__repr__(Molecule self) -> std::string"""
10675 return _IMP_atom.Molecule___repr__(self)
10677 __swig_destroy__ = _IMP_atom.delete_Molecule
10678 __del__ =
lambda self:
None
10679 Molecule_swigregister = _IMP_atom.Molecule_swigregister
10680 Molecule_swigregister(Molecule)
10682 def Molecule_setup_particle(*args):
10684 setup_particle(Model m, ParticleIndex pi) -> Molecule
10685 setup_particle(_ParticleAdaptor decorator) -> Molecule
10686 setup_particle(Model m, ParticleIndex pi, Molecule other) -> Molecule
10687 Molecule_setup_particle(_ParticleAdaptor decorator, Molecule other) -> Molecule
10689 return _IMP_atom.Molecule_setup_particle(*args)
10691 def Molecule_get_is_setup(*args):
10693 get_is_setup(_ParticleAdaptor p) -> bool
10694 Molecule_get_is_setup(Model m, ParticleIndex pi) -> bool
10696 return _IMP_atom.Molecule_get_is_setup(*args)
10700 """get_molecule_name(Hierarchy h) -> std::string"""
10701 return _IMP_atom.get_molecule_name(h)
10702 class Copy(Molecule):
10703 """Proxy of C++ IMP::atom::Copy class"""
10704 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10706 def get_copy_index_key():
10707 """get_copy_index_key() -> IntKey"""
10708 return _IMP_atom.Copy_get_copy_index_key()
10710 get_copy_index_key = staticmethod(get_copy_index_key)
10712 def __init__(self, *args):
10714 __init__(IMP::atom::Copy self) -> Copy
10715 __init__(IMP::atom::Copy self, Model m, ParticleIndex id) -> Copy
10716 __init__(IMP::atom::Copy self, _ParticleAdaptor d) -> Copy
10718 this = _IMP_atom.new_Copy(*args)
10720 self.this.append(this)
10724 def show(self, *args):
10726 show(Copy self, _ostream out)
10729 return _IMP_atom.Copy_show(self, *args)
10732 def setup_particle(*args):
10734 setup_particle(Model m, ParticleIndex pi, IMP::Int number) -> Copy
10735 setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
10737 return _IMP_atom.Copy_setup_particle(*args)
10739 setup_particle = staticmethod(setup_particle)
10741 def get_is_setup(*args):
10743 get_is_setup(_ParticleAdaptor p) -> bool
10744 get_is_setup(Model m, ParticleIndex pi) -> bool
10746 return _IMP_atom.Copy_get_is_setup(*args)
10748 get_is_setup = staticmethod(get_is_setup)
10751 """get_copy_index(Copy self) -> int"""
10752 return _IMP_atom.Copy_get_copy_index(self)
10755 def add_attribute(self, *args):
10757 add_attribute(Copy self, FloatKey k, IMP::Float v, bool opt)
10758 add_attribute(Copy self, FloatKey a0, IMP::Float a1)
10759 add_attribute(Copy self, IntKey a0, IMP::Int a1)
10760 add_attribute(Copy self, FloatsKey a0, IMP::Floats a1)
10761 add_attribute(Copy self, IntsKey a0, IMP::Ints a1)
10762 add_attribute(Copy self, StringKey a0, IMP::String a1)
10763 add_attribute(Copy self, ParticleIndexKey a0, Particle a1)
10764 add_attribute(Copy self, ObjectKey a0, Object a1)
10766 return _IMP_atom.Copy_add_attribute(self, *args)
10769 def get_value(self, *args):
10771 get_value(Copy self, FloatKey a0) -> IMP::Float
10772 get_value(Copy self, IntKey a0) -> IMP::Int
10773 get_value(Copy self, FloatsKey a0) -> IMP::Floats
10774 get_value(Copy self, IntsKey a0) -> IMP::Ints
10775 get_value(Copy self, StringKey a0) -> IMP::String
10776 get_value(Copy self, ParticleIndexKey a0) -> Particle
10777 get_value(Copy self, ObjectKey a0) -> Object
10779 return _IMP_atom.Copy_get_value(self, *args)
10782 def set_value(self, *args):
10784 set_value(Copy self, FloatKey a0, IMP::Float a1)
10785 set_value(Copy self, IntKey a0, IMP::Int a1)
10786 set_value(Copy self, FloatsKey a0, IMP::Floats a1)
10787 set_value(Copy self, IntsKey a0, IMP::Ints a1)
10788 set_value(Copy self, StringKey a0, IMP::String a1)
10789 set_value(Copy self, ParticleIndexKey a0, Particle a1)
10790 set_value(Copy self, ObjectKey a0, Object a1)
10792 return _IMP_atom.Copy_set_value(self, *args)
10795 def remove_attribute(self, *args):
10797 remove_attribute(Copy self, FloatKey a0)
10798 remove_attribute(Copy self, IntKey a0)
10799 remove_attribute(Copy self, FloatsKey a0)
10800 remove_attribute(Copy self, IntsKey a0)
10801 remove_attribute(Copy self, StringKey a0)
10802 remove_attribute(Copy self, ParticleIndexKey a0)
10803 remove_attribute(Copy self, ObjectKey a0)
10805 return _IMP_atom.Copy_remove_attribute(self, *args)
10808 def has_attribute(self, *args):
10810 has_attribute(Copy self, FloatKey a0) -> bool
10811 has_attribute(Copy self, IntKey a0) -> bool
10812 has_attribute(Copy self, FloatsKey a0) -> bool
10813 has_attribute(Copy self, IntsKey a0) -> bool
10814 has_attribute(Copy self, StringKey a0) -> bool
10815 has_attribute(Copy self, ParticleIndexKey a0) -> bool
10816 has_attribute(Copy self, ObjectKey a0) -> bool
10818 return _IMP_atom.Copy_has_attribute(self, *args)
10821 def get_derivative(self, a0):
10822 """get_derivative(Copy self, FloatKey a0) -> double"""
10823 return _IMP_atom.Copy_get_derivative(self, a0)
10826 def get_name(self):
10827 """get_name(Copy self) -> std::string"""
10828 return _IMP_atom.Copy_get_name(self)
10831 def clear_caches(self):
10832 """clear_caches(Copy self)"""
10833 return _IMP_atom.Copy_clear_caches(self)
10836 def set_name(self, a0):
10837 """set_name(Copy self, std::string a0)"""
10838 return _IMP_atom.Copy_set_name(self, a0)
10842 """set_check_level(Copy self, IMP::CheckLevel a0)"""
10843 return _IMP_atom.Copy_set_check_level(self, a0)
10846 def add_to_derivative(self, a0, a1, a2):
10847 """add_to_derivative(Copy self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
10848 return _IMP_atom.Copy_add_to_derivative(self, a0, a1, a2)
10851 def set_is_optimized(self, a0, a1):
10852 """set_is_optimized(Copy self, FloatKey a0, bool a1)"""
10853 return _IMP_atom.Copy_set_is_optimized(self, a0, a1)
10856 def get_is_optimized(self, a0):
10857 """get_is_optimized(Copy self, FloatKey a0) -> bool"""
10858 return _IMP_atom.Copy_get_is_optimized(self, a0)
10862 """get_check_level(Copy self) -> IMP::CheckLevel"""
10863 return _IMP_atom.Copy_get_check_level(self)
10866 def __eq__(self, *args):
10868 __eq__(Copy self, Copy o) -> bool
10869 __eq__(Copy self, Particle d) -> bool
10871 return _IMP_atom.Copy___eq__(self, *args)
10874 def __ne__(self, *args):
10876 __ne__(Copy self, Copy o) -> bool
10877 __ne__(Copy self, Particle d) -> bool
10879 return _IMP_atom.Copy___ne__(self, *args)
10882 def __le__(self, *args):
10884 __le__(Copy self, Copy o) -> bool
10885 __le__(Copy self, Particle d) -> bool
10887 return _IMP_atom.Copy___le__(self, *args)
10890 def __lt__(self, *args):
10892 __lt__(Copy self, Copy o) -> bool
10893 __lt__(Copy self, Particle d) -> bool
10895 return _IMP_atom.Copy___lt__(self, *args)
10898 def __ge__(self, *args):
10900 __ge__(Copy self, Copy o) -> bool
10901 __ge__(Copy self, Particle d) -> bool
10903 return _IMP_atom.Copy___ge__(self, *args)
10906 def __gt__(self, *args):
10908 __gt__(Copy self, Copy o) -> bool
10909 __gt__(Copy self, Particle d) -> bool
10911 return _IMP_atom.Copy___gt__(self, *args)
10914 def __hash__(self):
10915 """__hash__(Copy self) -> std::size_t"""
10916 return _IMP_atom.Copy___hash__(self)
10920 """__str__(Copy self) -> std::string"""
10921 return _IMP_atom.Copy___str__(self)
10924 def __repr__(self):
10925 """__repr__(Copy self) -> std::string"""
10926 return _IMP_atom.Copy___repr__(self)
10928 __swig_destroy__ = _IMP_atom.delete_Copy
10929 __del__ =
lambda self:
None
10930 Copy_swigregister = _IMP_atom.Copy_swigregister
10931 Copy_swigregister(Copy)
10933 def Copy_get_copy_index_key():
10934 """Copy_get_copy_index_key() -> IntKey"""
10935 return _IMP_atom.Copy_get_copy_index_key()
10937 def Copy_setup_particle(*args):
10939 setup_particle(Model m, ParticleIndex pi, IMP::Int number) -> Copy
10940 Copy_setup_particle(_ParticleAdaptor decorator, IMP::Int number) -> Copy
10942 return _IMP_atom.Copy_setup_particle(*args)
10944 def Copy_get_is_setup(*args):
10946 get_is_setup(_ParticleAdaptor p) -> bool
10947 Copy_get_is_setup(Model m, ParticleIndex pi) -> bool
10949 return _IMP_atom.Copy_get_is_setup(*args)
10953 """get_copy_index(Hierarchy h) -> int"""
10954 return _IMP_atom.get_copy_index(h)
10955 class Selection(IMP._ParticleIndexesAdaptor):
10956 """Proxy of C++ IMP::atom::Selection class"""
10957 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
10958 NONE = _IMP_atom.Selection_NONE
10959 C = _IMP_atom.Selection_C
10960 N = _IMP_atom.Selection_N
10962 def __init__(self, *args):
10964 __init__(IMP::atom::Selection self) -> Selection
10965 __init__(IMP::atom::Selection self, Hierarchy h) -> Selection
10966 __init__(IMP::atom::Selection self, Particle h) -> Selection
10967 __init__(IMP::atom::Selection self, Model m, IMP::ParticleIndexes const & pis) -> Selection
10968 __init__(IMP::atom::Selection self, IMP::ParticlesTemp const & h) -> Selection
10970 this = _IMP_atom.new_Selection(*args)
10972 self.this.append(this)
10977 """create_clone(Selection self) -> Selection"""
10978 return _IMP_atom.Selection_create_clone(self)
10981 def get_hierarchies(self):
10982 """get_hierarchies(Selection self) -> IMP::atom::Hierarchies"""
10983 return _IMP_atom.Selection_get_hierarchies(self)
10986 def set_molecules(self, mols):
10987 """set_molecules(Selection self, IMP::Strings mols)"""
10988 return _IMP_atom.Selection_set_molecules(self, mols)
10991 def set_resolution(self, r):
10992 """set_resolution(Selection self, double r)"""
10993 return _IMP_atom.Selection_set_resolution(self, r)
10996 def set_representation_type(self, t):
10997 """set_representation_type(Selection self, IMP::atom::RepresentationType t)"""
10998 return _IMP_atom.Selection_set_representation_type(self, t)
11001 def set_state_index(self, state):
11002 """set_state_index(Selection self, int state)"""
11003 return _IMP_atom.Selection_set_state_index(self, state)
11006 def set_state_indexes(self, states):
11007 """set_state_indexes(Selection self, IMP::Ints states)"""
11008 return _IMP_atom.Selection_set_state_indexes(self, states)
11011 def set_terminus(self, t):
11012 """set_terminus(Selection self, IMP::atom::Selection::Terminus t)"""
11013 return _IMP_atom.Selection_set_terminus(self, t)
11016 def set_element(self, e):
11017 """set_element(Selection self, IMP::atom::Element e)"""
11018 return _IMP_atom.Selection_set_element(self, e)
11021 def set_chain_ids(self, chains):
11022 """set_chain_ids(Selection self, IMP::Strings chains)"""
11023 return _IMP_atom.Selection_set_chain_ids(self, chains)
11026 def set_chains(self, chains):
11027 """set_chains(Selection self, IMP::Strings chains)"""
11028 return _IMP_atom.Selection_set_chains(self, chains)
11031 def set_residue_indexes(self, indexes):
11032 """set_residue_indexes(Selection self, IMP::Ints indexes)"""
11033 return _IMP_atom.Selection_set_residue_indexes(self, indexes)
11036 def set_atom_types(self, types):
11037 """set_atom_types(Selection self, IMP::atom::AtomTypes types)"""
11038 return _IMP_atom.Selection_set_atom_types(self, types)
11041 def set_residue_types(self, types):
11042 """set_residue_types(Selection self, IMP::atom::ResidueTypes types)"""
11043 return _IMP_atom.Selection_set_residue_types(self, types)
11046 def set_domains(self, names):
11047 """set_domains(Selection self, IMP::Strings names)"""
11048 return _IMP_atom.Selection_set_domains(self, names)
11051 def set_molecule(self, mol):
11052 """set_molecule(Selection self, std::string mol)"""
11053 return _IMP_atom.Selection_set_molecule(self, mol)
11056 def set_chain_id(self, c):
11057 """set_chain_id(Selection self, std::string c)"""
11058 return _IMP_atom.Selection_set_chain_id(self, c)
11061 def set_chain(self, c):
11062 """set_chain(Selection self, std::string c)"""
11063 return _IMP_atom.Selection_set_chain(self, c)
11066 def set_residue_index(self, i):
11067 """set_residue_index(Selection self, int i)"""
11068 return _IMP_atom.Selection_set_residue_index(self, i)
11071 def set_atom_type(self, types):
11072 """set_atom_type(Selection self, AtomType types)"""
11073 return _IMP_atom.Selection_set_atom_type(self, types)
11076 def set_residue_type(self, type):
11077 """set_residue_type(Selection self, ResidueType type)"""
11078 return _IMP_atom.Selection_set_residue_type(self, type)
11081 def set_domain(self, name):
11082 """set_domain(Selection self, std::string name)"""
11083 return _IMP_atom.Selection_set_domain(self, name)
11086 def set_copy_index(self, copy):
11087 """set_copy_index(Selection self, unsigned int copy)"""
11088 return _IMP_atom.Selection_set_copy_index(self, copy)
11091 def set_copy_indexes(self, copies):
11092 """set_copy_indexes(Selection self, IMP::Ints copies)"""
11093 return _IMP_atom.Selection_set_copy_indexes(self, copies)
11096 def set_particle_type(self, t):
11097 """set_particle_type(Selection self, ParticleType t)"""
11098 return _IMP_atom.Selection_set_particle_type(self, t)
11101 def set_particle_types(self, t):
11102 """set_particle_types(Selection self, IMP::core::ParticleTypes t)"""
11103 return _IMP_atom.Selection_set_particle_types(self, t)
11106 def set_hierarchy_types(self, types):
11107 """set_hierarchy_types(Selection self, IMP::Ints types)"""
11108 return _IMP_atom.Selection_set_hierarchy_types(self, types)
11111 def set_intersection(self, s):
11112 """set_intersection(Selection self, Selection s)"""
11113 return _IMP_atom.Selection_set_intersection(self, s)
11116 def set_union(self, s):
11117 """set_union(Selection self, Selection s)"""
11118 return _IMP_atom.Selection_set_union(self, s)
11121 def set_symmetric_difference(self, s):
11122 """set_symmetric_difference(Selection self, Selection s)"""
11123 return _IMP_atom.Selection_set_symmetric_difference(self, s)
11126 def set_difference(self, s):
11127 """set_difference(Selection self, Selection s)"""
11128 return _IMP_atom.Selection_set_difference(self, s)
11131 def get_selected_particles(self, with_representation=True):
11133 get_selected_particles(Selection self, bool with_representation=True) -> IMP::ParticlesTemp
11134 get_selected_particles(Selection self) -> IMP::ParticlesTemp
11136 return _IMP_atom.Selection_get_selected_particles(self, with_representation)
11139 def get_selected_particle_indexes(self, with_representation=True):
11141 get_selected_particle_indexes(Selection self, bool with_representation=True) -> IMP::ParticleIndexes
11142 get_selected_particle_indexes(Selection self) -> IMP::ParticleIndexes
11144 return _IMP_atom.Selection_get_selected_particle_indexes(self, with_representation)
11147 def show(self, *args):
11149 show(Selection self, _ostream out)
11150 show(Selection self)
11152 return _IMP_atom.Selection_show(self, *args)
11156 """__str__(Selection self) -> std::string"""
11157 return _IMP_atom.Selection___str__(self)
11160 def __repr__(self):
11161 """__repr__(Selection self) -> std::string"""
11162 return _IMP_atom.Selection___repr__(self)
11165 def __init__(self, hierarchy=None,
11166 hierarchies=
None, **params):
11167 if hierarchy
and hierarchies:
11168 raise RuntimeError(
"You can't pass both hierarchy and hierarchies to Selection")
11170 this = _IMP_atom.new_Selection(hierarchy)
11171 try: self.this.append(this)
11172 except: self.this = this
11174 this = _IMP_atom.new_Selection(hierarchies)
11175 try: self.this.append(this)
11176 except: self.this = this
11178 raise ValueError(
"Either hierarchy or hierarchies must be provided.")
11179 for k
in params.keys():
11180 eval(
"self.set_%s(params[k])"%k)
11182 def union(self, s):
11183 news = self.create_clone()
11184 news.union_update(s)
11186 def intersection(self, s):
11187 news = self.create_clone()
11188 news.intersection_update(s)
11190 def symmetric_difference(self, s):
11191 news = self.create_clone()
11192 news.symmetric_difference_update(s)
11194 def difference(self, s):
11195 news = self.create_clone()
11196 news.difference_update(s)
11198 def union_update(self, s):
11201 def intersection_update(self, s):
11202 self.set_intersection(s)
11204 def symmetric_difference_update(self, s):
11205 self.set_symmetric_difference(s)
11207 def difference_update(self, s):
11208 self.set_difference(s)
11211 __and__ = intersection
11212 __xor__ = symmetric_difference
11213 __sub__ = difference
11214 __ior__ = union_update
11215 __iand__ = intersection_update
11216 __ixor__ = symmetric_difference_update
11217 __isub__ = difference_update
11219 __swig_destroy__ = _IMP_atom.delete_Selection
11220 __del__ =
lambda self:
None
11221 Selection_swigregister = _IMP_atom.Selection_swigregister
11222 Selection_swigregister(Selection)
11227 create_distance_restraint(Selection n0, Selection n1, double x0, double k, std::string name) -> Restraint
11228 create_distance_restraint(Selection n0, Selection n1, double x0, double k) -> Restraint
11230 return _IMP_atom.create_distance_restraint(*args)
11234 create_connectivity_restraint(IMP::atom::Selections const & s, double k, std::string name) -> Restraint
11235 create_connectivity_restraint(IMP::atom::Selections const & s, double k) -> Restraint
11236 create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k, std::string name) -> Restraint
11237 create_connectivity_restraint(IMP::atom::Selections const & s, double x0, double k) -> Restraint
11239 return _IMP_atom.create_connectivity_restraint(*args)
11243 create_internal_connectivity_restraint(Selection s, double k, std::string name) -> Restraint
11244 create_internal_connectivity_restraint(Selection s, double k) -> Restraint
11245 create_internal_connectivity_restraint(Selection s, double x0, double k, std::string name) -> Restraint
11246 create_internal_connectivity_restraint(Selection s, double x0, double k) -> Restraint
11248 return _IMP_atom.create_internal_connectivity_restraint(*args)
11252 create_cover(Selection s, std::string name) -> XYZR
11253 create_cover(Selection s) -> XYZR
11255 return _IMP_atom.create_cover(*args)
11259 get_mass(ResidueType c) -> double
11260 get_mass(Selection s) -> double
11262 return _IMP_atom.get_mass(*args)
11265 """get_volume(Selection s) -> double"""
11266 return _IMP_atom.get_volume(s)
11269 """get_surface_area(Selection s) -> double"""
11270 return _IMP_atom.get_surface_area(s)
11274 get_leaves(Hierarchy h) -> IMP::atom::Hierarchies
11275 get_leaves(IMP::atom::Hierarchies const & h) -> IMP::atom::Hierarchies
11276 get_leaves(Selection h) -> IMP::atom::Hierarchies
11278 return _IMP_atom.get_leaves(*args)
11280 """Proxy of C++ IMP::atom::SelectionGeometry class"""
11281 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11283 def __init__(self, *args):
11285 __init__(IMP::atom::SelectionGeometry self, Selection d, std::string name) -> SelectionGeometry
11286 __init__(IMP::atom::SelectionGeometry self, Selection d) -> SelectionGeometry
11288 this = _IMP_atom.new_SelectionGeometry(*args)
11290 self.this.append(this)
11294 def get_version_info(self):
11295 """get_version_info(SelectionGeometry self) -> VersionInfo"""
11296 return _IMP_atom.SelectionGeometry_get_version_info(self)
11300 """__str__(SelectionGeometry self) -> std::string"""
11301 return _IMP_atom.SelectionGeometry___str__(self)
11304 def __repr__(self):
11305 """__repr__(SelectionGeometry self) -> std::string"""
11306 return _IMP_atom.SelectionGeometry___repr__(self)
11311 return _object_cast_to_SelectionGeometry(o)
11313 SelectionGeometry_swigregister = _IMP_atom.SelectionGeometry_swigregister
11314 SelectionGeometry_swigregister(SelectionGeometry)
11319 get_rmsd(IMP::core::XYZs const & s0, IMP::core::XYZs const & s1) -> double
11320 get_rmsd(Selection s0, Selection s1) -> double
11322 return _IMP_atom.get_rmsd(*args)
11326 get_rmsd_transforming_first(Transformation3D tr, IMP::core::XYZs const & s0, IMP::core::XYZs const & s1) -> double
11327 get_rmsd_transforming_first(Transformation3D tr, Selection s0, Selection s1) -> double
11329 return _IMP_atom.get_rmsd_transforming_first(*args)
11332 """get_placement_score(IMP::core::XYZs const & source, IMP::core::XYZs const & target) -> IMP::FloatPair"""
11333 return _IMP_atom.get_placement_score(source, target)
11336 """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"""
11337 return _IMP_atom.get_component_placement_score(ref1, ref2, mdl1, mdl2)
11340 """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"""
11341 return _IMP_atom.get_pairwise_rmsd_score(ref1, ref2, mdl1, mdl2)
11345 get_radius_of_gyration(Selection s) -> double
11346 get_radius_of_gyration(IMP::ParticlesTemp const & ps, bool weighted=True) -> double
11347 get_radius_of_gyration(IMP::ParticlesTemp const & ps) -> double
11349 return _IMP_atom.get_radius_of_gyration(*args)
11351 """Proxy of C++ IMP::atom::ForceFieldParameters class"""
11352 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11354 def __init__(self):
11355 """__init__(IMP::atom::ForceFieldParameters self) -> ForceFieldParameters"""
11356 this = _IMP_atom.new_ForceFieldParameters()
11358 self.this.append(this)
11362 def get_radius(self, atom):
11363 """get_radius(ForceFieldParameters self, Atom atom) -> IMP::Float"""
11364 return _IMP_atom.ForceFieldParameters_get_radius(self, atom)
11367 def get_epsilon(self, atom):
11368 """get_epsilon(ForceFieldParameters self, Atom atom) -> IMP::Float"""
11369 return _IMP_atom.ForceFieldParameters_get_epsilon(self, atom)
11374 add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0, FloatKey radius_key)
11375 add_radii(ForceFieldParameters self, Hierarchy mhd, double scale=1.0)
11376 add_radii(ForceFieldParameters self, Hierarchy mhd)
11378 return _IMP_atom.ForceFieldParameters_add_radii(self, *args)
11381 def add_well_depths(self, mhd):
11382 """add_well_depths(ForceFieldParameters self, Hierarchy mhd)"""
11383 return _IMP_atom.ForceFieldParameters_add_well_depths(self, mhd)
11387 """add_bonds(ForceFieldParameters self, Hierarchy mhd)"""
11388 return _IMP_atom.ForceFieldParameters_add_bonds(self, mhd)
11390 __swig_destroy__ = _IMP_atom.delete_ForceFieldParameters
11391 __del__ =
lambda self:
None
11394 """__str__(ForceFieldParameters self) -> std::string"""
11395 return _IMP_atom.ForceFieldParameters___str__(self)
11398 def __repr__(self):
11399 """__repr__(ForceFieldParameters self) -> std::string"""
11400 return _IMP_atom.ForceFieldParameters___repr__(self)
11405 return _object_cast_to_ForceFieldParameters(o)
11407 ForceFieldParameters_swigregister = _IMP_atom.ForceFieldParameters_swigregister
11408 ForceFieldParameters_swigregister(ForceFieldParameters)
11410 class CHARMMAtomTopology(object):
11411 """Proxy of C++ IMP::atom::CHARMMAtomTopology class"""
11412 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11414 def __init__(self, *args):
11416 __init__(IMP::atom::CHARMMAtomTopology self) -> CHARMMAtomTopology
11417 __init__(IMP::atom::CHARMMAtomTopology self, std::string name) -> CHARMMAtomTopology
11418 __init__(IMP::atom::CHARMMAtomTopology self, std::string name, CHARMMAtomTopology other) -> CHARMMAtomTopology
11420 this = _IMP_atom.new_CHARMMAtomTopology(*args)
11422 self.this.append(this)
11426 def get_name(self):
11427 """get_name(CHARMMAtomTopology self) -> std::string"""
11428 return _IMP_atom.CHARMMAtomTopology_get_name(self)
11431 def get_charmm_type(self):
11432 """get_charmm_type(CHARMMAtomTopology self) -> std::string"""
11433 return _IMP_atom.CHARMMAtomTopology_get_charmm_type(self)
11436 def get_charge(self):
11437 """get_charge(CHARMMAtomTopology self) -> double"""
11438 return _IMP_atom.CHARMMAtomTopology_get_charge(self)
11441 def set_charmm_type(self, charmm_type):
11442 """set_charmm_type(CHARMMAtomTopology self, std::string charmm_type)"""
11443 return _IMP_atom.CHARMMAtomTopology_set_charmm_type(self, charmm_type)
11446 def set_charge(self, charge):
11447 """set_charge(CHARMMAtomTopology self, double charge)"""
11448 return _IMP_atom.CHARMMAtomTopology_set_charge(self, charge)
11451 def show(self, *args):
11453 show(CHARMMAtomTopology self, _ostream out)
11454 show(CHARMMAtomTopology self)
11456 return _IMP_atom.CHARMMAtomTopology_show(self, *args)
11460 """__str__(CHARMMAtomTopology self) -> std::string"""
11461 return _IMP_atom.CHARMMAtomTopology___str__(self)
11464 def __repr__(self):
11465 """__repr__(CHARMMAtomTopology self) -> std::string"""
11466 return _IMP_atom.CHARMMAtomTopology___repr__(self)
11469 def _get_as_binary(self):
11470 """_get_as_binary(CHARMMAtomTopology self) -> PyObject *"""
11471 return _IMP_atom.CHARMMAtomTopology__get_as_binary(self)
11474 def _set_from_binary(self, p):
11475 """_set_from_binary(CHARMMAtomTopology self, PyObject * p)"""
11476 return _IMP_atom.CHARMMAtomTopology__set_from_binary(self, p)
11479 def __getstate__(self):
11480 p = self._get_as_binary()
11481 if len(self.__dict__) > 1:
11482 d = self.__dict__.copy()
11487 def __setstate__(self, p):
11488 if not hasattr(self,
'this'):
11490 if isinstance(p, tuple):
11492 self.__dict__.update(d)
11493 return self._set_from_binary(p)
11495 __swig_destroy__ = _IMP_atom.delete_CHARMMAtomTopology
11496 __del__ =
lambda self:
None
11497 CHARMMAtomTopology_swigregister = _IMP_atom.CHARMMAtomTopology_swigregister
11498 CHARMMAtomTopology_swigregister(CHARMMAtomTopology)
11500 class CHARMMBondEndpoint(object):
11501 """Proxy of C++ IMP::atom::CHARMMBondEndpoint class"""
11502 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11504 def __init__(self, atom_name, residue=None):
11506 __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name, CHARMMResidueTopology residue=None) -> CHARMMBondEndpoint
11507 __init__(IMP::atom::CHARMMBondEndpoint self, std::string atom_name) -> CHARMMBondEndpoint
11509 this = _IMP_atom.new_CHARMMBondEndpoint(atom_name, residue)
11511 self.this.append(this)
11515 def get_atom_name(self):
11516 """get_atom_name(CHARMMBondEndpoint self) -> std::string"""
11517 return _IMP_atom.CHARMMBondEndpoint_get_atom_name(self)
11520 def get_atom(self, current_residue, previous_residue, next_residue, resmap):
11521 """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"""
11522 return _IMP_atom.CHARMMBondEndpoint_get_atom(self, current_residue, previous_residue, next_residue, resmap)
11525 def show(self, *args):
11527 show(CHARMMBondEndpoint self, _ostream out)
11528 show(CHARMMBondEndpoint self)
11530 return _IMP_atom.CHARMMBondEndpoint_show(self, *args)
11534 """__str__(CHARMMBondEndpoint self) -> std::string"""
11535 return _IMP_atom.CHARMMBondEndpoint___str__(self)
11538 def __repr__(self):
11539 """__repr__(CHARMMBondEndpoint self) -> std::string"""
11540 return _IMP_atom.CHARMMBondEndpoint___repr__(self)
11542 __swig_destroy__ = _IMP_atom.delete_CHARMMBondEndpoint
11543 __del__ =
lambda self:
None
11544 CHARMMBondEndpoint_swigregister = _IMP_atom.CHARMMBondEndpoint_swigregister
11545 CHARMMBondEndpoint_swigregister(CHARMMBondEndpoint)
11547 class CHARMMDihedral(object):
11548 """Proxy of C++ IMP::atom::CHARMMConnection<(4)> class"""
11549 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11550 __repr__ = _swig_repr
11552 def __init__(self, atoms):
11553 """__init__(IMP::atom::CHARMMConnection<(4)> self, IMP::Strings const & atoms) -> CHARMMDihedral"""
11554 this = _IMP_atom.new_CHARMMDihedral(atoms)
11556 self.this.append(this)
11560 def get_endpoint(self, i):
11561 """get_endpoint(CHARMMDihedral self, unsigned int i) -> CHARMMBondEndpoint"""
11562 return _IMP_atom.CHARMMDihedral_get_endpoint(self, i)
11565 def get_contains_atom(self, name):
11566 """get_contains_atom(CHARMMDihedral self, std::string name) -> bool"""
11567 return _IMP_atom.CHARMMDihedral_get_contains_atom(self, name)
11570 def show(self, *args):
11572 show(CHARMMDihedral self, _ostream out)
11573 show(CHARMMDihedral self)
11575 return _IMP_atom.CHARMMDihedral_show(self, *args)
11577 __swig_destroy__ = _IMP_atom.delete_CHARMMDihedral
11578 __del__ =
lambda self:
None
11579 CHARMMDihedral_swigregister = _IMP_atom.CHARMMDihedral_swigregister
11580 CHARMMDihedral_swigregister(CHARMMDihedral)
11582 class CHARMMInternalCoordinate(CHARMMDihedral):
11583 """Proxy of C++ IMP::atom::CHARMMInternalCoordinate class"""
11584 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11586 def __init__(self, *args):
11588 __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
11589 __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
11591 this = _IMP_atom.new_CHARMMInternalCoordinate(*args)
11593 self.this.append(this)
11597 def get_first_distance(self):
11598 """get_first_distance(CHARMMInternalCoordinate self) -> float"""
11599 return _IMP_atom.CHARMMInternalCoordinate_get_first_distance(self)
11602 def get_second_distance(self):
11603 """get_second_distance(CHARMMInternalCoordinate self) -> float"""
11604 return _IMP_atom.CHARMMInternalCoordinate_get_second_distance(self)
11607 def get_first_angle(self):
11608 """get_first_angle(CHARMMInternalCoordinate self) -> float"""
11609 return _IMP_atom.CHARMMInternalCoordinate_get_first_angle(self)
11612 def get_second_angle(self):
11613 """get_second_angle(CHARMMInternalCoordinate self) -> float"""
11614 return _IMP_atom.CHARMMInternalCoordinate_get_second_angle(self)
11618 """get_dihedral(CHARMMInternalCoordinate self) -> float"""
11619 return _IMP_atom.CHARMMInternalCoordinate_get_dihedral(self)
11622 def get_improper(self):
11623 """get_improper(CHARMMInternalCoordinate self) -> bool"""
11624 return _IMP_atom.CHARMMInternalCoordinate_get_improper(self)
11627 def show(self, *args):
11629 show(CHARMMInternalCoordinate self, _ostream out)
11630 show(CHARMMInternalCoordinate self)
11632 return _IMP_atom.CHARMMInternalCoordinate_show(self, *args)
11636 """__str__(CHARMMInternalCoordinate self) -> std::string"""
11637 return _IMP_atom.CHARMMInternalCoordinate___str__(self)
11640 def __repr__(self):
11641 """__repr__(CHARMMInternalCoordinate self) -> std::string"""
11642 return _IMP_atom.CHARMMInternalCoordinate___repr__(self)
11644 __swig_destroy__ = _IMP_atom.delete_CHARMMInternalCoordinate
11645 __del__ =
lambda self:
None
11646 CHARMMInternalCoordinate_swigregister = _IMP_atom.CHARMMInternalCoordinate_swigregister
11647 CHARMMInternalCoordinate_swigregister(CHARMMInternalCoordinate)
11649 class CHARMMResidueTopologyBase(
IMP.Object):
11650 """Proxy of C++ IMP::atom::CHARMMResidueTopologyBase class"""
11651 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11653 def __init__(self, *args, **kwargs):
11654 raise AttributeError(
"No constructor defined")
11656 def get_type(self):
11657 """get_type(CHARMMResidueTopologyBase self) -> std::string"""
11658 return _IMP_atom.CHARMMResidueTopologyBase_get_type(self)
11661 def get_number_of_atoms(self):
11662 """get_number_of_atoms(CHARMMResidueTopologyBase self) -> unsigned int"""
11663 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_atoms(self)
11666 def add_atom(self, atom):
11667 """add_atom(CHARMMResidueTopologyBase self, CHARMMAtomTopology atom)"""
11668 return _IMP_atom.CHARMMResidueTopologyBase_add_atom(self, atom)
11673 get_atom(CHARMMResidueTopologyBase self, unsigned int i) -> CHARMMAtomTopology
11674 get_atom(CHARMMResidueTopologyBase self, AtomType type) -> CHARMMAtomTopology
11675 get_atom(CHARMMResidueTopologyBase self, std::string name) -> CHARMMAtomTopology
11677 return _IMP_atom.CHARMMResidueTopologyBase_get_atom(self, *args)
11680 def get_number_of_bonds(self):
11681 """get_number_of_bonds(CHARMMResidueTopologyBase self) -> unsigned int"""
11682 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_bonds(self)
11685 def add_bond(self, bond):
11686 """add_bond(CHARMMResidueTopologyBase self, CHARMMBond bond)"""
11687 return _IMP_atom.CHARMMResidueTopologyBase_add_bond(self, bond)
11690 def get_number_of_angles(self):
11691 """get_number_of_angles(CHARMMResidueTopologyBase self) -> unsigned int"""
11692 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_angles(self)
11695 def add_angle(self, bond):
11696 """add_angle(CHARMMResidueTopologyBase self, CHARMMAngle bond)"""
11697 return _IMP_atom.CHARMMResidueTopologyBase_add_angle(self, bond)
11700 def get_number_of_dihedrals(self):
11701 """get_number_of_dihedrals(CHARMMResidueTopologyBase self) -> unsigned int"""
11702 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_dihedrals(self)
11705 def add_dihedral(self, bond):
11706 """add_dihedral(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
11707 return _IMP_atom.CHARMMResidueTopologyBase_add_dihedral(self, bond)
11710 def get_number_of_impropers(self):
11711 """get_number_of_impropers(CHARMMResidueTopologyBase self) -> unsigned int"""
11712 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_impropers(self)
11715 def add_improper(self, bond):
11716 """add_improper(CHARMMResidueTopologyBase self, CHARMMDihedral bond)"""
11717 return _IMP_atom.CHARMMResidueTopologyBase_add_improper(self, bond)
11720 def get_number_of_internal_coordinates(self):
11721 """get_number_of_internal_coordinates(CHARMMResidueTopologyBase self) -> unsigned int"""
11722 return _IMP_atom.CHARMMResidueTopologyBase_get_number_of_internal_coordinates(self)
11725 def add_internal_coordinate(self, ic):
11726 """add_internal_coordinate(CHARMMResidueTopologyBase self, CHARMMInternalCoordinate ic)"""
11727 return _IMP_atom.CHARMMResidueTopologyBase_add_internal_coordinate(self, ic)
11730 def get_internal_coordinate(self, index):
11731 """get_internal_coordinate(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMInternalCoordinate"""
11732 return _IMP_atom.CHARMMResidueTopologyBase_get_internal_coordinate(self, index)
11736 """get_bond(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMBond"""
11737 return _IMP_atom.CHARMMResidueTopologyBase_get_bond(self, index)
11741 """get_angle(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMAngle"""
11742 return _IMP_atom.CHARMMResidueTopologyBase_get_angle(self, index)
11746 """get_dihedral(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
11747 return _IMP_atom.CHARMMResidueTopologyBase_get_dihedral(self, index)
11750 def get_improper(self, index):
11751 """get_improper(CHARMMResidueTopologyBase self, unsigned int index) -> CHARMMDihedral"""
11752 return _IMP_atom.CHARMMResidueTopologyBase_get_improper(self, index)
11755 def get_version_info(self):
11756 """get_version_info(CHARMMResidueTopologyBase self) -> VersionInfo"""
11757 return _IMP_atom.CHARMMResidueTopologyBase_get_version_info(self)
11761 """__str__(CHARMMResidueTopologyBase self) -> std::string"""
11762 return _IMP_atom.CHARMMResidueTopologyBase___str__(self)
11765 def __repr__(self):
11766 """__repr__(CHARMMResidueTopologyBase self) -> std::string"""
11767 return _IMP_atom.CHARMMResidueTopologyBase___repr__(self)
11772 return _object_cast_to_CHARMMResidueTopologyBase(o)
11774 CHARMMResidueTopologyBase_swigregister = _IMP_atom.CHARMMResidueTopologyBase_swigregister
11775 CHARMMResidueTopologyBase_swigregister(CHARMMResidueTopologyBase)
11777 class CHARMMIdealResidueTopology(CHARMMResidueTopologyBase):
11778 """Proxy of C++ IMP::atom::CHARMMIdealResidueTopology class"""
11779 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11781 def __init__(self, *args):
11783 __init__(IMP::atom::CHARMMIdealResidueTopology self, std::string type) -> CHARMMIdealResidueTopology
11784 __init__(IMP::atom::CHARMMIdealResidueTopology self, ResidueType type) -> CHARMMIdealResidueTopology
11786 this = _IMP_atom.new_CHARMMIdealResidueTopology(*args)
11788 self.this.append(this)
11792 def remove_atom(self, name):
11793 """remove_atom(CHARMMIdealResidueTopology self, std::string name)"""
11794 return _IMP_atom.CHARMMIdealResidueTopology_remove_atom(self, name)
11797 def set_default_first_patch(self, patch):
11798 """set_default_first_patch(CHARMMIdealResidueTopology self, std::string patch)"""
11799 return _IMP_atom.CHARMMIdealResidueTopology_set_default_first_patch(self, patch)
11802 def set_default_last_patch(self, patch):
11803 """set_default_last_patch(CHARMMIdealResidueTopology self, std::string patch)"""
11804 return _IMP_atom.CHARMMIdealResidueTopology_set_default_last_patch(self, patch)
11807 def get_default_first_patch(self):
11808 """get_default_first_patch(CHARMMIdealResidueTopology self) -> std::string"""
11809 return _IMP_atom.CHARMMIdealResidueTopology_get_default_first_patch(self)
11812 def get_default_last_patch(self):
11813 """get_default_last_patch(CHARMMIdealResidueTopology self) -> std::string"""
11814 return _IMP_atom.CHARMMIdealResidueTopology_get_default_last_patch(self)
11818 """__str__(CHARMMIdealResidueTopology self) -> std::string"""
11819 return _IMP_atom.CHARMMIdealResidueTopology___str__(self)
11822 def __repr__(self):
11823 """__repr__(CHARMMIdealResidueTopology self) -> std::string"""
11824 return _IMP_atom.CHARMMIdealResidueTopology___repr__(self)
11829 return _object_cast_to_CHARMMIdealResidueTopology(o)
11831 CHARMMIdealResidueTopology_swigregister = _IMP_atom.CHARMMIdealResidueTopology_swigregister
11832 CHARMMIdealResidueTopology_swigregister(CHARMMIdealResidueTopology)
11834 class CHARMMPatch(CHARMMResidueTopologyBase):
11835 """Proxy of C++ IMP::atom::CHARMMPatch class"""
11836 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11838 def __init__(self, type):
11839 """__init__(IMP::atom::CHARMMPatch self, std::string type) -> CHARMMPatch"""
11840 this = _IMP_atom.new_CHARMMPatch(type)
11842 self.this.append(this)
11846 def add_removed_atom(self, name):
11847 """add_removed_atom(CHARMMPatch self, std::string name)"""
11848 return _IMP_atom.CHARMMPatch_add_removed_atom(self, name)
11851 def get_number_of_removed_atoms(self):
11852 """get_number_of_removed_atoms(CHARMMPatch self) -> unsigned int"""
11853 return _IMP_atom.CHARMMPatch_get_number_of_removed_atoms(self)
11856 def get_removed_atom(self, i):
11857 """get_removed_atom(CHARMMPatch self, unsigned int i) -> std::string"""
11858 return _IMP_atom.CHARMMPatch_get_removed_atom(self, i)
11861 def apply(self, *args):
11863 apply(CHARMMPatch self, CHARMMResidueTopology res)
11864 apply(CHARMMPatch self, CHARMMResidueTopology res1, CHARMMResidueTopology res2)
11866 return _IMP_atom.CHARMMPatch_apply(self, *args)
11870 """__str__(CHARMMPatch self) -> std::string"""
11871 return _IMP_atom.CHARMMPatch___str__(self)
11874 def __repr__(self):
11875 """__repr__(CHARMMPatch self) -> std::string"""
11876 return _IMP_atom.CHARMMPatch___repr__(self)
11881 return _object_cast_to_CHARMMPatch(o)
11883 CHARMMPatch_swigregister = _IMP_atom.CHARMMPatch_swigregister
11884 CHARMMPatch_swigregister(CHARMMPatch)
11886 class CHARMMResidueTopology(CHARMMIdealResidueTopology):
11887 """Proxy of C++ IMP::atom::CHARMMResidueTopology class"""
11888 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11890 def __init__(self, *args):
11892 __init__(IMP::atom::CHARMMResidueTopology self, ResidueType type) -> CHARMMResidueTopology
11893 __init__(IMP::atom::CHARMMResidueTopology self, CHARMMIdealResidueTopology ideal) -> CHARMMResidueTopology
11895 this = _IMP_atom.new_CHARMMResidueTopology(*args)
11897 self.this.append(this)
11901 def get_patched(self):
11902 """get_patched(CHARMMResidueTopology self) -> bool"""
11903 return _IMP_atom.CHARMMResidueTopology_get_patched(self)
11906 def set_patched(self, patched):
11907 """set_patched(CHARMMResidueTopology self, bool patched)"""
11908 return _IMP_atom.CHARMMResidueTopology_set_patched(self, patched)
11912 """__str__(CHARMMResidueTopology self) -> std::string"""
11913 return _IMP_atom.CHARMMResidueTopology___str__(self)
11916 def __repr__(self):
11917 """__repr__(CHARMMResidueTopology self) -> std::string"""
11918 return _IMP_atom.CHARMMResidueTopology___repr__(self)
11923 return _object_cast_to_CHARMMResidueTopology(o)
11925 CHARMMResidueTopology_swigregister = _IMP_atom.CHARMMResidueTopology_swigregister
11926 CHARMMResidueTopology_swigregister(CHARMMResidueTopology)
11928 class CHARMMAtom(Atom):
11929 """Proxy of C++ IMP::atom::CHARMMAtom class"""
11930 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
11932 def __init__(self, *args):
11934 __init__(IMP::atom::CHARMMAtom self) -> CHARMMAtom
11935 __init__(IMP::atom::CHARMMAtom self, Model m, ParticleIndex id) -> CHARMMAtom
11936 __init__(IMP::atom::CHARMMAtom self, _ParticleAdaptor d) -> CHARMMAtom
11938 this = _IMP_atom.new_CHARMMAtom(*args)
11940 self.this.append(this)
11944 def show(self, *args):
11946 show(CHARMMAtom self, _ostream out)
11947 show(CHARMMAtom self)
11949 return _IMP_atom.CHARMMAtom_show(self, *args)
11952 def setup_particle(*args):
11954 setup_particle(Model m, ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
11955 setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
11957 return _IMP_atom.CHARMMAtom_setup_particle(*args)
11959 setup_particle = staticmethod(setup_particle)
11961 def get_charmm_type(self):
11962 """get_charmm_type(CHARMMAtom self) -> IMP::String"""
11963 return _IMP_atom.CHARMMAtom_get_charmm_type(self)
11966 def set_charmm_type(self, t):
11967 """set_charmm_type(CHARMMAtom self, IMP::String t)"""
11968 return _IMP_atom.CHARMMAtom_set_charmm_type(self, t)
11971 def get_is_setup(*args):
11973 get_is_setup(_ParticleAdaptor p) -> bool
11974 get_is_setup(Model m, ParticleIndex pi) -> bool
11976 return _IMP_atom.CHARMMAtom_get_is_setup(*args)
11978 get_is_setup = staticmethod(get_is_setup)
11980 def get_charmm_type_key():
11981 """get_charmm_type_key() -> StringKey"""
11982 return _IMP_atom.CHARMMAtom_get_charmm_type_key()
11984 get_charmm_type_key = staticmethod(get_charmm_type_key)
11986 def add_attribute(self, *args):
11988 add_attribute(CHARMMAtom self, FloatKey k, IMP::Float v, bool opt)
11989 add_attribute(CHARMMAtom self, FloatKey a0, IMP::Float a1)
11990 add_attribute(CHARMMAtom self, IntKey a0, IMP::Int a1)
11991 add_attribute(CHARMMAtom self, FloatsKey a0, IMP::Floats a1)
11992 add_attribute(CHARMMAtom self, IntsKey a0, IMP::Ints a1)
11993 add_attribute(CHARMMAtom self, StringKey a0, IMP::String a1)
11994 add_attribute(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
11995 add_attribute(CHARMMAtom self, ObjectKey a0, Object a1)
11997 return _IMP_atom.CHARMMAtom_add_attribute(self, *args)
12000 def get_value(self, *args):
12002 get_value(CHARMMAtom self, FloatKey a0) -> IMP::Float
12003 get_value(CHARMMAtom self, IntKey a0) -> IMP::Int
12004 get_value(CHARMMAtom self, FloatsKey a0) -> IMP::Floats
12005 get_value(CHARMMAtom self, IntsKey a0) -> IMP::Ints
12006 get_value(CHARMMAtom self, StringKey a0) -> IMP::String
12007 get_value(CHARMMAtom self, ParticleIndexKey a0) -> Particle
12008 get_value(CHARMMAtom self, ObjectKey a0) -> Object
12010 return _IMP_atom.CHARMMAtom_get_value(self, *args)
12013 def set_value(self, *args):
12015 set_value(CHARMMAtom self, FloatKey a0, IMP::Float a1)
12016 set_value(CHARMMAtom self, IntKey a0, IMP::Int a1)
12017 set_value(CHARMMAtom self, FloatsKey a0, IMP::Floats a1)
12018 set_value(CHARMMAtom self, IntsKey a0, IMP::Ints a1)
12019 set_value(CHARMMAtom self, StringKey a0, IMP::String a1)
12020 set_value(CHARMMAtom self, ParticleIndexKey a0, Particle a1)
12021 set_value(CHARMMAtom self, ObjectKey a0, Object a1)
12023 return _IMP_atom.CHARMMAtom_set_value(self, *args)
12026 def remove_attribute(self, *args):
12028 remove_attribute(CHARMMAtom self, FloatKey a0)
12029 remove_attribute(CHARMMAtom self, IntKey a0)
12030 remove_attribute(CHARMMAtom self, FloatsKey a0)
12031 remove_attribute(CHARMMAtom self, IntsKey a0)
12032 remove_attribute(CHARMMAtom self, StringKey a0)
12033 remove_attribute(CHARMMAtom self, ParticleIndexKey a0)
12034 remove_attribute(CHARMMAtom self, ObjectKey a0)
12036 return _IMP_atom.CHARMMAtom_remove_attribute(self, *args)
12039 def has_attribute(self, *args):
12041 has_attribute(CHARMMAtom self, FloatKey a0) -> bool
12042 has_attribute(CHARMMAtom self, IntKey a0) -> bool
12043 has_attribute(CHARMMAtom self, FloatsKey a0) -> bool
12044 has_attribute(CHARMMAtom self, IntsKey a0) -> bool
12045 has_attribute(CHARMMAtom self, StringKey a0) -> bool
12046 has_attribute(CHARMMAtom self, ParticleIndexKey a0) -> bool
12047 has_attribute(CHARMMAtom self, ObjectKey a0) -> bool
12049 return _IMP_atom.CHARMMAtom_has_attribute(self, *args)
12052 def get_derivative(self, a0):
12053 """get_derivative(CHARMMAtom self, FloatKey a0) -> double"""
12054 return _IMP_atom.CHARMMAtom_get_derivative(self, a0)
12057 def get_name(self):
12058 """get_name(CHARMMAtom self) -> std::string"""
12059 return _IMP_atom.CHARMMAtom_get_name(self)
12062 def clear_caches(self):
12063 """clear_caches(CHARMMAtom self)"""
12064 return _IMP_atom.CHARMMAtom_clear_caches(self)
12067 def set_name(self, a0):
12068 """set_name(CHARMMAtom self, std::string a0)"""
12069 return _IMP_atom.CHARMMAtom_set_name(self, a0)
12073 """set_check_level(CHARMMAtom self, IMP::CheckLevel a0)"""
12074 return _IMP_atom.CHARMMAtom_set_check_level(self, a0)
12077 def add_to_derivative(self, a0, a1, a2):
12078 """add_to_derivative(CHARMMAtom self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
12079 return _IMP_atom.CHARMMAtom_add_to_derivative(self, a0, a1, a2)
12082 def set_is_optimized(self, a0, a1):
12083 """set_is_optimized(CHARMMAtom self, FloatKey a0, bool a1)"""
12084 return _IMP_atom.CHARMMAtom_set_is_optimized(self, a0, a1)
12087 def get_is_optimized(self, a0):
12088 """get_is_optimized(CHARMMAtom self, FloatKey a0) -> bool"""
12089 return _IMP_atom.CHARMMAtom_get_is_optimized(self, a0)
12093 """get_check_level(CHARMMAtom self) -> IMP::CheckLevel"""
12094 return _IMP_atom.CHARMMAtom_get_check_level(self)
12097 def __eq__(self, *args):
12099 __eq__(CHARMMAtom self, CHARMMAtom o) -> bool
12100 __eq__(CHARMMAtom self, Particle d) -> bool
12102 return _IMP_atom.CHARMMAtom___eq__(self, *args)
12105 def __ne__(self, *args):
12107 __ne__(CHARMMAtom self, CHARMMAtom o) -> bool
12108 __ne__(CHARMMAtom self, Particle d) -> bool
12110 return _IMP_atom.CHARMMAtom___ne__(self, *args)
12113 def __le__(self, *args):
12115 __le__(CHARMMAtom self, CHARMMAtom o) -> bool
12116 __le__(CHARMMAtom self, Particle d) -> bool
12118 return _IMP_atom.CHARMMAtom___le__(self, *args)
12121 def __lt__(self, *args):
12123 __lt__(CHARMMAtom self, CHARMMAtom o) -> bool
12124 __lt__(CHARMMAtom self, Particle d) -> bool
12126 return _IMP_atom.CHARMMAtom___lt__(self, *args)
12129 def __ge__(self, *args):
12131 __ge__(CHARMMAtom self, CHARMMAtom o) -> bool
12132 __ge__(CHARMMAtom self, Particle d) -> bool
12134 return _IMP_atom.CHARMMAtom___ge__(self, *args)
12137 def __gt__(self, *args):
12139 __gt__(CHARMMAtom self, CHARMMAtom o) -> bool
12140 __gt__(CHARMMAtom self, Particle d) -> bool
12142 return _IMP_atom.CHARMMAtom___gt__(self, *args)
12145 def __hash__(self):
12146 """__hash__(CHARMMAtom self) -> std::size_t"""
12147 return _IMP_atom.CHARMMAtom___hash__(self)
12151 """__str__(CHARMMAtom self) -> std::string"""
12152 return _IMP_atom.CHARMMAtom___str__(self)
12155 def __repr__(self):
12156 """__repr__(CHARMMAtom self) -> std::string"""
12157 return _IMP_atom.CHARMMAtom___repr__(self)
12159 __swig_destroy__ = _IMP_atom.delete_CHARMMAtom
12160 __del__ =
lambda self:
None
12161 CHARMMAtom_swigregister = _IMP_atom.CHARMMAtom_swigregister
12162 CHARMMAtom_swigregister(CHARMMAtom)
12164 def CHARMMAtom_setup_particle(*args):
12166 setup_particle(Model m, ParticleIndex pi, IMP::String charmm_type) -> CHARMMAtom
12167 CHARMMAtom_setup_particle(_ParticleAdaptor decorator, IMP::String charmm_type) -> CHARMMAtom
12169 return _IMP_atom.CHARMMAtom_setup_particle(*args)
12171 def CHARMMAtom_get_is_setup(*args):
12173 get_is_setup(_ParticleAdaptor p) -> bool
12174 CHARMMAtom_get_is_setup(Model m, ParticleIndex pi) -> bool
12176 return _IMP_atom.CHARMMAtom_get_is_setup(*args)
12178 def CHARMMAtom_get_charmm_type_key():
12179 """CHARMMAtom_get_charmm_type_key() -> StringKey"""
12180 return _IMP_atom.CHARMMAtom_get_charmm_type_key()
12184 """get_charmm_untyped_atoms(Hierarchy hierarchy) -> IMP::atom::Atoms"""
12185 return _IMP_atom.get_charmm_untyped_atoms(hierarchy)
12188 """remove_charmm_untyped_atoms(Hierarchy hierarchy)"""
12189 return _IMP_atom.remove_charmm_untyped_atoms(hierarchy)
12190 class CHARMMBondParameters(object):
12191 """Proxy of C++ IMP::atom::CHARMMBondParameters class"""
12192 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12193 force_constant = _swig_property(_IMP_atom.CHARMMBondParameters_force_constant_get, _IMP_atom.CHARMMBondParameters_force_constant_set)
12194 ideal = _swig_property(_IMP_atom.CHARMMBondParameters_ideal_get, _IMP_atom.CHARMMBondParameters_ideal_set)
12196 def __init__(self):
12197 """__init__(IMP::atom::CHARMMBondParameters self) -> CHARMMBondParameters"""
12198 this = _IMP_atom.new_CHARMMBondParameters()
12200 self.this.append(this)
12204 def show(self, *args):
12206 show(CHARMMBondParameters self, _ostream out)
12207 show(CHARMMBondParameters self)
12209 return _IMP_atom.CHARMMBondParameters_show(self, *args)
12213 """__str__(CHARMMBondParameters self) -> std::string"""
12214 return _IMP_atom.CHARMMBondParameters___str__(self)
12217 def __repr__(self):
12218 """__repr__(CHARMMBondParameters self) -> std::string"""
12219 return _IMP_atom.CHARMMBondParameters___repr__(self)
12222 def _get_as_binary(self):
12223 """_get_as_binary(CHARMMBondParameters self) -> PyObject *"""
12224 return _IMP_atom.CHARMMBondParameters__get_as_binary(self)
12227 def _set_from_binary(self, p):
12228 """_set_from_binary(CHARMMBondParameters self, PyObject * p)"""
12229 return _IMP_atom.CHARMMBondParameters__set_from_binary(self, p)
12232 def __getstate__(self):
12233 p = self._get_as_binary()
12234 if len(self.__dict__) > 1:
12235 d = self.__dict__.copy()
12240 def __setstate__(self, p):
12241 if not hasattr(self,
'this'):
12243 if isinstance(p, tuple):
12245 self.__dict__.update(d)
12246 return self._set_from_binary(p)
12248 __swig_destroy__ = _IMP_atom.delete_CHARMMBondParameters
12249 __del__ =
lambda self:
None
12250 CHARMMBondParameters_swigregister = _IMP_atom.CHARMMBondParameters_swigregister
12251 CHARMMBondParameters_swigregister(CHARMMBondParameters)
12253 class CHARMMDihedralParameters(object):
12254 """Proxy of C++ IMP::atom::CHARMMDihedralParameters class"""
12255 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12256 force_constant = _swig_property(_IMP_atom.CHARMMDihedralParameters_force_constant_get, _IMP_atom.CHARMMDihedralParameters_force_constant_set)
12257 multiplicity = _swig_property(_IMP_atom.CHARMMDihedralParameters_multiplicity_get, _IMP_atom.CHARMMDihedralParameters_multiplicity_set)
12258 ideal = _swig_property(_IMP_atom.CHARMMDihedralParameters_ideal_get, _IMP_atom.CHARMMDihedralParameters_ideal_set)
12260 def __init__(self):
12261 """__init__(IMP::atom::CHARMMDihedralParameters self) -> CHARMMDihedralParameters"""
12262 this = _IMP_atom.new_CHARMMDihedralParameters()
12264 self.this.append(this)
12268 def show(self, *args):
12270 show(CHARMMDihedralParameters self, _ostream out)
12271 show(CHARMMDihedralParameters self)
12273 return _IMP_atom.CHARMMDihedralParameters_show(self, *args)
12277 """__str__(CHARMMDihedralParameters self) -> std::string"""
12278 return _IMP_atom.CHARMMDihedralParameters___str__(self)
12281 def __repr__(self):
12282 """__repr__(CHARMMDihedralParameters self) -> std::string"""
12283 return _IMP_atom.CHARMMDihedralParameters___repr__(self)
12286 def _get_as_binary(self):
12287 """_get_as_binary(CHARMMDihedralParameters self) -> PyObject *"""
12288 return _IMP_atom.CHARMMDihedralParameters__get_as_binary(self)
12291 def _set_from_binary(self, p):
12292 """_set_from_binary(CHARMMDihedralParameters self, PyObject * p)"""
12293 return _IMP_atom.CHARMMDihedralParameters__set_from_binary(self, p)
12296 def __getstate__(self):
12297 p = self._get_as_binary()
12298 if len(self.__dict__) > 1:
12299 d = self.__dict__.copy()
12304 def __setstate__(self, p):
12305 if not hasattr(self,
'this'):
12307 if isinstance(p, tuple):
12309 self.__dict__.update(d)
12310 return self._set_from_binary(p)
12312 __swig_destroy__ = _IMP_atom.delete_CHARMMDihedralParameters
12313 __del__ =
lambda self:
None
12314 CHARMMDihedralParameters_swigregister = _IMP_atom.CHARMMDihedralParameters_swigregister
12315 CHARMMDihedralParameters_swigregister(CHARMMDihedralParameters)
12317 class CHARMMParameters(ForceFieldParameters):
12318 """Proxy of C++ IMP::atom::CHARMMParameters class"""
12319 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12321 def __init__(self, *args):
12323 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name, bool translate_names_to_pdb=False) -> CHARMMParameters
12324 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name, TextInput par_file_name) -> CHARMMParameters
12325 __init__(IMP::atom::CHARMMParameters self, TextInput topology_file_name) -> CHARMMParameters
12327 this = _IMP_atom.new_CHARMMParameters(*args)
12329 self.this.append(this)
12333 def add_residue_topology(self, res):
12334 """add_residue_topology(CHARMMParameters self, CHARMMIdealResidueTopology res)"""
12335 return _IMP_atom.CHARMMParameters_add_residue_topology(self, res)
12338 def get_residue_topology(self, type):
12339 """get_residue_topology(CHARMMParameters self, ResidueType type) -> CHARMMIdealResidueTopology"""
12340 return _IMP_atom.CHARMMParameters_get_residue_topology(self, type)
12343 def add_patch(self, patch):
12344 """add_patch(CHARMMParameters self, CHARMMPatch patch)"""
12345 return _IMP_atom.CHARMMParameters_add_patch(self, patch)
12348 def get_patch(self, name):
12349 """get_patch(CHARMMParameters self, std::string name) -> CHARMMPatch"""
12350 return _IMP_atom.CHARMMParameters_get_patch(self, name)
12353 def create_topology(self, hierarchy):
12354 """create_topology(CHARMMParameters self, Hierarchy hierarchy) -> CHARMMTopology"""
12355 return _IMP_atom.CHARMMParameters_create_topology(self, hierarchy)
12358 def get_bond_parameters(self, type1, type2):
12359 """get_bond_parameters(CHARMMParameters self, std::string type1, std::string type2) -> CHARMMBondParameters"""
12360 return _IMP_atom.CHARMMParameters_get_bond_parameters(self, type1, type2)
12363 def get_angle_parameters(self, type1, type2, type3):
12364 """get_angle_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3) -> CHARMMBondParameters"""
12365 return _IMP_atom.CHARMMParameters_get_angle_parameters(self, type1, type2, type3)
12368 def get_dihedral_parameters(self, type1, type2, type3, type4):
12369 """get_dihedral_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> IMP::atom::CHARMMDihedralParametersList"""
12370 return _IMP_atom.CHARMMParameters_get_dihedral_parameters(self, type1, type2, type3, type4)
12373 def get_improper_parameters(self, type1, type2, type3, type4):
12374 """get_improper_parameters(CHARMMParameters self, std::string type1, std::string type2, std::string type3, std::string type4) -> CHARMMDihedralParameters"""
12375 return _IMP_atom.CHARMMParameters_get_improper_parameters(self, type1, type2, type3, type4)
12378 def create_angles(self, bonds):
12379 """create_angles(CHARMMParameters self, IMP::Particles bonds) -> IMP::Particles"""
12380 return _IMP_atom.CHARMMParameters_create_angles(self, bonds)
12383 def create_dihedrals(self, bonds):
12384 """create_dihedrals(CHARMMParameters self, IMP::Particles bonds) -> IMP::Particles"""
12385 return _IMP_atom.CHARMMParameters_create_dihedrals(self, bonds)
12388 def get_version_info(self):
12389 """get_version_info(CHARMMParameters self) -> VersionInfo"""
12390 return _IMP_atom.CHARMMParameters_get_version_info(self)
12394 """__str__(CHARMMParameters self) -> std::string"""
12395 return _IMP_atom.CHARMMParameters___str__(self)
12398 def __repr__(self):
12399 """__repr__(CHARMMParameters self) -> std::string"""
12400 return _IMP_atom.CHARMMParameters___repr__(self)
12405 return _object_cast_to_CHARMMParameters(o)
12407 CHARMMParameters_swigregister = _IMP_atom.CHARMMParameters_swigregister
12408 CHARMMParameters_swigregister(CHARMMParameters)
12412 """get_heavy_atom_CHARMM_parameters() -> CHARMMParameters"""
12413 return _IMP_atom.get_heavy_atom_CHARMM_parameters()
12416 """get_all_atom_CHARMM_parameters() -> CHARMMParameters"""
12417 return _IMP_atom.get_all_atom_CHARMM_parameters()
12419 """Proxy of C++ IMP::atom::CHARMMSegmentTopology class"""
12420 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12421 def __get_residues(self):
return IMP._list_util.VarList(getdimfunc=self.get_number_of_residues, getfunc=self.get_residue, erasefunc=self.erase_residue, appendfunc=self.add_residue, extendfunc=self.add_residues, clearfunc=self.clear_residues, indexfunc=self._python_index_residue)
12422 def __set_residues(self, obj): IMP._list_util.set_varlist(self.residues, obj)
12423 def __del_residues(self): IMP._list_util.del_varlist(self.residues)
12424 residues = property(__get_residues, __set_residues, __del_residues, doc=
"List of ##ucnames")
12426 def remove_residue(self, d):
12427 """remove_residue(CHARMMSegmentTopology self, CHARMMResidueTopology d)"""
12428 return _IMP_atom.CHARMMSegmentTopology_remove_residue(self, d)
12431 def _python_index_residue(self, d, start, stop):
12432 """_python_index_residue(CHARMMSegmentTopology self, CHARMMResidueTopology d, unsigned int start, unsigned int stop) -> unsigned int"""
12433 return _IMP_atom.CHARMMSegmentTopology__python_index_residue(self, d, start, stop)
12436 def remove_residues(self, d):
12437 """remove_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & d)"""
12438 return _IMP_atom.CHARMMSegmentTopology_remove_residues(self, d)
12441 def set_residues(self, ps):
12442 """set_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & ps)"""
12443 return _IMP_atom.CHARMMSegmentTopology_set_residues(self, ps)
12446 def set_residues_order(self, objs):
12447 """set_residues_order(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
12448 return _IMP_atom.CHARMMSegmentTopology_set_residues_order(self, objs)
12451 def add_residue(self, obj):
12452 """add_residue(CHARMMSegmentTopology self, CHARMMResidueTopology obj) -> unsigned int"""
12453 return _IMP_atom.CHARMMSegmentTopology_add_residue(self, obj)
12456 def add_residues(self, objs):
12457 """add_residues(CHARMMSegmentTopology self, IMP::atom::CHARMMResidueTopologies const & objs)"""
12458 return _IMP_atom.CHARMMSegmentTopology_add_residues(self, objs)
12461 def clear_residues(self):
12462 """clear_residues(CHARMMSegmentTopology self)"""
12463 return _IMP_atom.CHARMMSegmentTopology_clear_residues(self)
12466 def get_number_of_residues(self):
12467 """get_number_of_residues(CHARMMSegmentTopology self) -> unsigned int"""
12468 return _IMP_atom.CHARMMSegmentTopology_get_number_of_residues(self)
12471 def get_has_residues(self):
12472 """get_has_residues(CHARMMSegmentTopology self) -> bool"""
12473 return _IMP_atom.CHARMMSegmentTopology_get_has_residues(self)
12477 """get_residue(CHARMMSegmentTopology self, unsigned int i) -> CHARMMResidueTopology"""
12478 return _IMP_atom.CHARMMSegmentTopology_get_residue(self, i)
12481 def get_residues(self):
12482 """get_residues(CHARMMSegmentTopology self) -> IMP::atom::CHARMMResidueTopologies"""
12483 return _IMP_atom.CHARMMSegmentTopology_get_residues(self)
12486 def erase_residue(self, i):
12487 """erase_residue(CHARMMSegmentTopology self, unsigned int i)"""
12488 return _IMP_atom.CHARMMSegmentTopology_erase_residue(self, i)
12491 def reserve_residues(self, sz):
12492 """reserve_residues(CHARMMSegmentTopology self, unsigned int sz)"""
12493 return _IMP_atom.CHARMMSegmentTopology_reserve_residues(self, sz)
12496 def get_version_info(self):
12497 """get_version_info(CHARMMSegmentTopology self) -> VersionInfo"""
12498 return _IMP_atom.CHARMMSegmentTopology_get_version_info(self)
12501 def __init__(self, *args):
12503 __init__(IMP::atom::CHARMMSegmentTopology self, std::string name) -> CHARMMSegmentTopology
12504 __init__(IMP::atom::CHARMMSegmentTopology self) -> CHARMMSegmentTopology
12506 this = _IMP_atom.new_CHARMMSegmentTopology(*args)
12508 self.this.append(this)
12512 def apply_default_patches(self, ff):
12513 """apply_default_patches(CHARMMSegmentTopology self, CHARMMParameters ff)"""
12514 return _IMP_atom.CHARMMSegmentTopology_apply_default_patches(self, ff)
12518 """__str__(CHARMMSegmentTopology self) -> std::string"""
12519 return _IMP_atom.CHARMMSegmentTopology___str__(self)
12522 def __repr__(self):
12523 """__repr__(CHARMMSegmentTopology self) -> std::string"""
12524 return _IMP_atom.CHARMMSegmentTopology___repr__(self)
12529 return _object_cast_to_CHARMMSegmentTopology(o)
12531 CHARMMSegmentTopology_swigregister = _IMP_atom.CHARMMSegmentTopology_swigregister
12532 CHARMMSegmentTopology_swigregister(CHARMMSegmentTopology)
12535 """Proxy of C++ IMP::atom::CHARMMTopology class"""
12536 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12538 def __init__(self, *args):
12540 __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field, std::string name) -> CHARMMTopology
12541 __init__(IMP::atom::CHARMMTopology self, CHARMMParameters force_field) -> CHARMMTopology
12543 this = _IMP_atom.new_CHARMMTopology(*args)
12545 self.this.append(this)
12549 def get_parameters(self):
12550 """get_parameters(CHARMMTopology self) -> CHARMMParameters"""
12551 return _IMP_atom.CHARMMTopology_get_parameters(self)
12554 def add_sequence(self, sequence):
12555 """add_sequence(CHARMMTopology self, std::string sequence)"""
12556 return _IMP_atom.CHARMMTopology_add_sequence(self, sequence)
12559 def apply_default_patches(self):
12560 """apply_default_patches(CHARMMTopology self)"""
12561 return _IMP_atom.CHARMMTopology_apply_default_patches(self)
12564 def create_hierarchy(self, model):
12565 """create_hierarchy(CHARMMTopology self, Model model) -> Hierarchy"""
12566 return _IMP_atom.CHARMMTopology_create_hierarchy(self, model)
12569 def add_atom_types(self, hierarchy):
12570 """add_atom_types(CHARMMTopology self, Hierarchy hierarchy)"""
12571 return _IMP_atom.CHARMMTopology_add_atom_types(self, hierarchy)
12574 def add_coordinates(self, hierarchy):
12575 """add_coordinates(CHARMMTopology self, Hierarchy hierarchy)"""
12576 return _IMP_atom.CHARMMTopology_add_coordinates(self, hierarchy)
12579 def add_missing_atoms(self, hierarchy):
12580 """add_missing_atoms(CHARMMTopology self, Hierarchy hierarchy)"""
12581 return _IMP_atom.CHARMMTopology_add_missing_atoms(self, hierarchy)
12584 def setup_hierarchy(self, hierarchy):
12585 """setup_hierarchy(CHARMMTopology self, Hierarchy hierarchy)"""
12586 return _IMP_atom.CHARMMTopology_setup_hierarchy(self, hierarchy)
12589 def add_charges(self, hierarchy):
12590 """add_charges(CHARMMTopology self, Hierarchy hierarchy)"""
12591 return _IMP_atom.CHARMMTopology_add_charges(self, hierarchy)
12595 """add_bonds(CHARMMTopology self, Hierarchy hierarchy) -> IMP::Particles"""
12596 return _IMP_atom.CHARMMTopology_add_bonds(self, hierarchy)
12599 def add_dihedrals(self, hierarchy):
12600 """add_dihedrals(CHARMMTopology self, Hierarchy hierarchy) -> IMP::Particles"""
12601 return _IMP_atom.CHARMMTopology_add_dihedrals(self, hierarchy)
12604 def add_impropers(self, hierarchy):
12605 """add_impropers(CHARMMTopology self, Hierarchy hierarchy) -> IMP::Particles"""
12606 return _IMP_atom.CHARMMTopology_add_impropers(self, hierarchy)
12608 def __get_segments(self):
return IMP._list_util.VarList(getdimfunc=self.get_number_of_segments, getfunc=self.get_segment, erasefunc=self.erase_segment, appendfunc=self.add_segment, extendfunc=self.add_segments, clearfunc=self.clear_segments, indexfunc=self._python_index_segment)
12609 def __set_segments(self, obj): IMP._list_util.set_varlist(self.segments, obj)
12610 def __del_segments(self): IMP._list_util.del_varlist(self.segments)
12611 segments = property(__get_segments, __set_segments, __del_segments, doc=
"List of ##ucnames")
12613 def remove_segment(self, d):
12614 """remove_segment(CHARMMTopology self, CHARMMSegmentTopology d)"""
12615 return _IMP_atom.CHARMMTopology_remove_segment(self, d)
12618 def _python_index_segment(self, d, start, stop):
12619 """_python_index_segment(CHARMMTopology self, CHARMMSegmentTopology d, unsigned int start, unsigned int stop) -> unsigned int"""
12620 return _IMP_atom.CHARMMTopology__python_index_segment(self, d, start, stop)
12623 def remove_segments(self, d):
12624 """remove_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & d)"""
12625 return _IMP_atom.CHARMMTopology_remove_segments(self, d)
12628 def set_segments(self, ps):
12629 """set_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & ps)"""
12630 return _IMP_atom.CHARMMTopology_set_segments(self, ps)
12633 def set_segments_order(self, objs):
12634 """set_segments_order(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
12635 return _IMP_atom.CHARMMTopology_set_segments_order(self, objs)
12638 def add_segment(self, obj):
12639 """add_segment(CHARMMTopology self, CHARMMSegmentTopology obj) -> unsigned int"""
12640 return _IMP_atom.CHARMMTopology_add_segment(self, obj)
12643 def add_segments(self, objs):
12644 """add_segments(CHARMMTopology self, IMP::atom::CHARMMSegmentTopologies const & objs)"""
12645 return _IMP_atom.CHARMMTopology_add_segments(self, objs)
12648 def clear_segments(self):
12649 """clear_segments(CHARMMTopology self)"""
12650 return _IMP_atom.CHARMMTopology_clear_segments(self)
12653 def get_number_of_segments(self):
12654 """get_number_of_segments(CHARMMTopology self) -> unsigned int"""
12655 return _IMP_atom.CHARMMTopology_get_number_of_segments(self)
12658 def get_has_segments(self):
12659 """get_has_segments(CHARMMTopology self) -> bool"""
12660 return _IMP_atom.CHARMMTopology_get_has_segments(self)
12664 """get_segment(CHARMMTopology self, unsigned int i) -> CHARMMSegmentTopology"""
12665 return _IMP_atom.CHARMMTopology_get_segment(self, i)
12668 def get_segments(self):
12669 """get_segments(CHARMMTopology self) -> IMP::atom::CHARMMSegmentTopologies"""
12670 return _IMP_atom.CHARMMTopology_get_segments(self)
12673 def erase_segment(self, i):
12674 """erase_segment(CHARMMTopology self, unsigned int i)"""
12675 return _IMP_atom.CHARMMTopology_erase_segment(self, i)
12678 def reserve_segments(self, sz):
12679 """reserve_segments(CHARMMTopology self, unsigned int sz)"""
12680 return _IMP_atom.CHARMMTopology_reserve_segments(self, sz)
12683 def get_version_info(self):
12684 """get_version_info(CHARMMTopology self) -> VersionInfo"""
12685 return _IMP_atom.CHARMMTopology_get_version_info(self)
12689 """__str__(CHARMMTopology self) -> std::string"""
12690 return _IMP_atom.CHARMMTopology___str__(self)
12693 def __repr__(self):
12694 """__repr__(CHARMMTopology self) -> std::string"""
12695 return _IMP_atom.CHARMMTopology___repr__(self)
12700 return _object_cast_to_CHARMMTopology(o)
12702 CHARMMTopology_swigregister = _IMP_atom.CHARMMTopology_swigregister
12703 CHARMMTopology_swigregister(CHARMMTopology)
12706 """Proxy of C++ IMP::atom::CHARMMStereochemistryRestraint class"""
12707 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12709 def __init__(self, *args):
12711 __init__(IMP::atom::CHARMMStereochemistryRestraint self, Hierarchy h, CHARMMTopology topology) -> CHARMMStereochemistryRestraint
12712 __init__(IMP::atom::CHARMMStereochemistryRestraint self, Hierarchy h, CHARMMTopology topology, IMP::ParticlesTemp limit_to_these_particles) -> CHARMMStereochemistryRestraint
12714 this = _IMP_atom.new_CHARMMStereochemistryRestraint(*args)
12716 self.this.append(this)
12720 def get_pair_filter(self):
12721 """get_pair_filter(CHARMMStereochemistryRestraint self) -> StereochemistryPairFilter"""
12722 return _IMP_atom.CHARMMStereochemistryRestraint_get_pair_filter(self)
12725 def get_full_pair_filter(self):
12726 """get_full_pair_filter(CHARMMStereochemistryRestraint self) -> StereochemistryPairFilter"""
12727 return _IMP_atom.CHARMMStereochemistryRestraint_get_full_pair_filter(self)
12730 def do_get_inputs(self):
12731 """do_get_inputs(CHARMMStereochemistryRestraint self) -> IMP::ModelObjectsTemp"""
12732 return _IMP_atom.CHARMMStereochemistryRestraint_do_get_inputs(self)
12735 def get_version_info(self):
12736 """get_version_info(CHARMMStereochemistryRestraint self) -> VersionInfo"""
12737 return _IMP_atom.CHARMMStereochemistryRestraint_get_version_info(self)
12741 """__str__(CHARMMStereochemistryRestraint self) -> std::string"""
12742 return _IMP_atom.CHARMMStereochemistryRestraint___str__(self)
12745 def __repr__(self):
12746 """__repr__(CHARMMStereochemistryRestraint self) -> std::string"""
12747 return _IMP_atom.CHARMMStereochemistryRestraint___repr__(self)
12752 return _object_cast_to_CHARMMStereochemistryRestraint(o)
12754 CHARMMStereochemistryRestraint_swigregister = _IMP_atom.CHARMMStereochemistryRestraint_swigregister
12755 CHARMMStereochemistryRestraint_swigregister(CHARMMStereochemistryRestraint)
12760 add_bonds(Hierarchy d, ForceFieldParameters ffp)
12761 add_bonds(Hierarchy d)
12763 return _IMP_atom.add_bonds(*args)
12767 add_radii(Hierarchy d, ForceFieldParameters ffp, FloatKey radius_key)
12768 add_radii(Hierarchy d, ForceFieldParameters ffp)
12769 add_radii(Hierarchy d)
12771 return _IMP_atom.add_radii(*args)
12773 _IMP_atom.ALBER_swigconstant(_IMP_atom)
12774 ALBER = _IMP_atom.ALBER
12776 _IMP_atom.HARPAZ_swigconstant(_IMP_atom)
12777 HARPAZ = _IMP_atom.HARPAZ
12779 _IMP_atom.ANDERSSON_swigconstant(_IMP_atom)
12780 ANDERSSON = _IMP_atom.ANDERSSON
12782 _IMP_atom.TSAI_swigconstant(_IMP_atom)
12783 TSAI = _IMP_atom.TSAI
12785 _IMP_atom.QUILLIN_swigconstant(_IMP_atom)
12786 QUILLIN = _IMP_atom.QUILLIN
12788 _IMP_atom.SQUIRE_swigconstant(_IMP_atom)
12789 SQUIRE = _IMP_atom.SQUIRE
12792 """get_protein_density_from_reference(IMP::atom::ProteinDensityReference densityReference) -> double"""
12793 return _IMP_atom.get_protein_density_from_reference(densityReference)
12797 get_volume_from_mass(double m, IMP::atom::ProteinDensityReference ref) -> double
12798 get_volume_from_mass(double m) -> double
12800 return _IMP_atom.get_volume_from_mass(*args)
12804 get_mass_from_volume(double v, IMP::atom::ProteinDensityReference ref) -> double
12805 get_mass_from_volume(double v) -> double
12807 return _IMP_atom.get_mass_from_volume(*args)
12810 """get_mass_from_number_of_residues(unsigned int num_aa) -> double"""
12811 return _IMP_atom.get_mass_from_number_of_residues(num_aa)
12814 """get_volume_from_residue_type(ResidueType rt) -> double"""
12815 return _IMP_atom.get_volume_from_residue_type(rt)
12818 """get_molarity(double n, double volume) -> double"""
12819 return _IMP_atom.get_molarity(n, volume)
12821 def get_kd(na, nb, nab, volume):
12822 """get_kd(double na, double nb, double nab, double volume) -> double"""
12823 return _IMP_atom.get_kd(na, nb, nab, volume)
12827 get_einstein_diffusion_coefficient(double r, double temp=-1) -> double
12828 get_einstein_diffusion_coefficient(double r) -> double
12830 return _IMP_atom.get_einstein_diffusion_coefficient(r, temp)
12834 get_einstein_rotational_diffusion_coefficient(double r, double temp=-1) -> double
12835 get_einstein_rotational_diffusion_coefficient(double r) -> double
12837 return _IMP_atom.get_einstein_rotational_diffusion_coefficient(r, temp)
12841 get_diffusion_length(double D, double t) -> double
12842 get_diffusion_length(double D, double force, double t, double temp=-1) -> double
12843 get_diffusion_length(double D, double force, double t) -> double
12845 return _IMP_atom.get_diffusion_length(*args)
12848 """get_diffusion_angle(double D, double dtfs) -> double"""
12849 return _IMP_atom.get_diffusion_angle(D, dtfs)
12853 get_diffusion_coefficient(IMP::algebra::Vector3Ds const & displacements, double dt) -> double
12854 get_diffusion_coefficient(IMP::algebra::Vector3Ds const & displacements, IMP::Floats const & dts) -> double
12856 return _IMP_atom.get_diffusion_coefficient(*args)
12859 """get_rotational_diffusion_coefficient(IMP::algebra::Rotation3Ds const & orientations, double dt) -> double"""
12860 return _IMP_atom.get_rotational_diffusion_coefficient(orientations, dt)
12862 def get_energy_in_femto_joules(energy_in_kcal_per_mol):
12863 """get_energy_in_femto_joules(double energy_in_kcal_per_mol) -> double"""
12864 return _IMP_atom.get_energy_in_femto_joules(energy_in_kcal_per_mol)
12867 """get_force_in_femto_newtons(double force_in_kcal_per_mol_per_angstrom) -> double"""
12868 return _IMP_atom.get_force_in_femto_newtons(force_in_kcal_per_mol_per_angstrom)
12871 """get_spring_constant_in_femto_newtons_per_angstrom(double k_in_kcal_per_mol_per_angstrom_square) -> double"""
12872 return _IMP_atom.get_spring_constant_in_femto_newtons_per_angstrom(k_in_kcal_per_mol_per_angstrom_square)
12874 """Proxy of C++ IMP::atom::EzRestraint class"""
12875 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12877 def __init__(self, m, ps):
12878 """__init__(IMP::atom::EzRestraint self, Model m, _ParticleIndexesAdaptor ps) -> EzRestraint"""
12879 this = _IMP_atom.new_EzRestraint(m, ps)
12881 self.this.append(this)
12885 def get_version_info(self):
12886 """get_version_info(EzRestraint self) -> VersionInfo"""
12887 return _IMP_atom.EzRestraint_get_version_info(self)
12891 """__str__(EzRestraint self) -> std::string"""
12892 return _IMP_atom.EzRestraint___str__(self)
12895 def __repr__(self):
12896 """__repr__(EzRestraint self) -> std::string"""
12897 return _IMP_atom.EzRestraint___repr__(self)
12902 return _object_cast_to_EzRestraint(o)
12904 EzRestraint_swigregister = _IMP_atom.EzRestraint_swigregister
12905 EzRestraint_swigregister(EzRestraint)
12910 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
12911 create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0, double volume=-1) -> Hierarchy
12912 create_protein(Model m, std::string name, double target_radius, int number_of_residues, int first_residue_index=0) -> Hierarchy
12913 create_protein(Model m, std::string name, double target_radius, int number_of_residues) -> Hierarchy
12914 create_protein(Model m, std::string name, double target_radius, IMP::Ints const domain_boundaries) -> Hierarchy
12916 return _IMP_atom.create_protein(*args)
12920 create_simplified_along_backbone(Hierarchy input, int num_res, bool keep_detailed=False) -> Hierarchy
12921 create_simplified_along_backbone(Hierarchy input, int num_res) -> Hierarchy
12922 create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments, bool keep_detailed=False) -> Hierarchy
12923 create_simplified_along_backbone(Chain input, IMP::IntRanges const & residue_segments) -> Hierarchy
12925 return _IMP_atom.create_simplified_along_backbone(*args)
12928 """create_simplified_from_volume(Hierarchy h, double resolution) -> Hierarchy"""
12929 return _IMP_atom.create_simplified_from_volume(h, resolution)
12932 """create_simplified_assembly_from_volume(Hierarchy h, double resolution) -> Hierarchy"""
12933 return _IMP_atom.create_simplified_assembly_from_volume(h, resolution)
12935 def get_residue_indexes(h):
12936 """get_residue_indexes(Hierarchy h) -> IMP::Ints"""
12937 return _IMP_atom.get_residue_indexes(h)
12939 def get_residue_type(*args):
12941 get_residue_type(char c) -> ResidueType
12942 get_residue_type(Hierarchy h) -> ResidueType
12944 return _IMP_atom.get_residue_type(*args)
12946 def get_atom_type(h):
12947 """get_atom_type(Hierarchy h) -> AtomType"""
12948 return _IMP_atom.get_atom_type(h)
12950 def get_domain_name(h):
12951 """get_domain_name(Hierarchy h) -> std::string"""
12952 return _IMP_atom.get_domain_name(h)
12956 create_excluded_volume_restraint(IMP::atom::Selections const & s) -> Restraint
12957 create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs, double resolution=-1) -> Restraint
12958 create_excluded_volume_restraint(IMP::atom::Hierarchies const & hs) -> Restraint
12960 return _IMP_atom.create_excluded_volume_restraint(*args)
12964 setup_as_approximation(Particle h, IMP::ParticlesTemp const & other, double resolution=-1)
12965 setup_as_approximation(Particle h, IMP::ParticlesTemp const & other)
12966 setup_as_approximation(Hierarchy h, double resolution=-1)
12967 setup_as_approximation(Hierarchy h)
12969 return _IMP_atom.setup_as_approximation(*args)
12970 class _HierarchyTreeVertexIndex(object):
12971 """Proxy of C++ IMP::atom::HierarchyTreeVertexIndex class"""
12972 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
12973 __repr__ = _swig_repr
12975 def __init__(self):
12976 """__init__(IMP::atom::HierarchyTreeVertexIndex self) -> _HierarchyTreeVertexIndex"""
12977 this = _IMP_atom.new__HierarchyTreeVertexIndex()
12979 self.this.append(this)
12982 __swig_destroy__ = _IMP_atom.delete__HierarchyTreeVertexIndex
12983 __del__ =
lambda self:
None
12984 _HierarchyTreeVertexIndex_swigregister = _IMP_atom._HierarchyTreeVertexIndex_swigregister
12985 _HierarchyTreeVertexIndex_swigregister(_HierarchyTreeVertexIndex)
12988 def show_as_graphviz(name, out):
12989 """show_as_graphviz(IMP::atom::HierarchyTree const & name, TextOutput out)"""
12990 return _IMP_atom.show_as_graphviz(name, out)
12992 def get_vertex_index(g):
12993 """get_vertex_index(IMP::atom::HierarchyTree const & g) -> _HierarchyTreeVertexIndex"""
12994 return _IMP_atom.get_vertex_index(g)
12997 """get_hierarchy_tree(Hierarchy h) -> IMP::atom::HierarchyTree"""
12998 return _IMP_atom.get_hierarchy_tree(h)
13000 """Proxy of C++ IMP::atom::HierarchyGeometry class"""
13001 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13003 def __init__(self, d, resolution=0):
13005 __init__(IMP::atom::HierarchyGeometry self, Hierarchy d, double resolution=0) -> HierarchyGeometry
13006 __init__(IMP::atom::HierarchyGeometry self, Hierarchy d) -> HierarchyGeometry
13008 this = _IMP_atom.new_HierarchyGeometry(d, resolution)
13010 self.this.append(this)
13014 def get_version_info(self):
13015 """get_version_info(HierarchyGeometry self) -> VersionInfo"""
13016 return _IMP_atom.HierarchyGeometry_get_version_info(self)
13020 """__str__(HierarchyGeometry self) -> std::string"""
13021 return _IMP_atom.HierarchyGeometry___str__(self)
13024 def __repr__(self):
13025 """__repr__(HierarchyGeometry self) -> std::string"""
13026 return _IMP_atom.HierarchyGeometry___repr__(self)
13031 return _object_cast_to_HierarchyGeometry(o)
13033 HierarchyGeometry_swigregister = _IMP_atom.HierarchyGeometry_swigregister
13034 HierarchyGeometry_swigregister(HierarchyGeometry)
13037 """Proxy of C++ IMP::atom::HierarchiesGeometry class"""
13038 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13040 def __init__(self, sc, resolution=-1):
13042 __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc, double resolution=-1) -> HierarchiesGeometry
13043 __init__(IMP::atom::HierarchiesGeometry self, SingletonContainer sc) -> HierarchiesGeometry
13045 this = _IMP_atom.new_HierarchiesGeometry(sc, resolution)
13047 self.this.append(this)
13051 def get_version_info(self):
13052 """get_version_info(HierarchiesGeometry self) -> VersionInfo"""
13053 return _IMP_atom.HierarchiesGeometry_get_version_info(self)
13057 """__str__(HierarchiesGeometry self) -> std::string"""
13058 return _IMP_atom.HierarchiesGeometry___str__(self)
13061 def __repr__(self):
13062 """__repr__(HierarchiesGeometry self) -> std::string"""
13063 return _IMP_atom.HierarchiesGeometry___repr__(self)
13068 return _object_cast_to_HierarchiesGeometry(o)
13070 HierarchiesGeometry_swigregister = _IMP_atom.HierarchiesGeometry_swigregister
13071 HierarchiesGeometry_swigregister(HierarchiesGeometry)
13076 transform(Hierarchy h, Transformation3D tr)
13077 transform(Hierarchy h, Transformation3D tr)
13079 return _IMP_atom.transform(*args)
13080 class DopePairScore(_ADopeBase):
13081 """Proxy of C++ IMP::atom::DopePairScore class"""
13082 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13084 def __init__(self, *args):
13086 __init__(IMP::atom::DopePairScore self, double threshold) -> DopePairScore
13087 __init__(IMP::atom::DopePairScore self) -> DopePairScore
13088 __init__(IMP::atom::DopePairScore self, double threshold, TextInput data_file) -> DopePairScore
13090 this = _IMP_atom.new_DopePairScore(*args)
13092 self.this.append(this)
13097 """__str__(DopePairScore self) -> std::string"""
13098 return _IMP_atom.DopePairScore___str__(self)
13101 def __repr__(self):
13102 """__repr__(DopePairScore self) -> std::string"""
13103 return _IMP_atom.DopePairScore___repr__(self)
13108 return _object_cast_to_DopePairScore(o)
13110 __swig_destroy__ = _IMP_atom.delete_DopePairScore
13111 __del__ =
lambda self:
None
13112 DopePairScore_swigregister = _IMP_atom.DopePairScore_swigregister
13113 DopePairScore_swigregister(DopePairScore)
13117 """add_dope_score_data(Hierarchy h)"""
13118 return _IMP_atom.add_dope_score_data(h)
13119 class LoopStatisticalPairScore(_ALoopStatisticalBase):
13120 """Proxy of C++ IMP::atom::LoopStatisticalPairScore class"""
13121 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13123 def __init__(self, *args):
13125 __init__(IMP::atom::LoopStatisticalPairScore self, double threshold) -> LoopStatisticalPairScore
13126 __init__(IMP::atom::LoopStatisticalPairScore self) -> LoopStatisticalPairScore
13127 __init__(IMP::atom::LoopStatisticalPairScore self, double threshold, TextInput data_file) -> LoopStatisticalPairScore
13129 this = _IMP_atom.new_LoopStatisticalPairScore(*args)
13131 self.this.append(this)
13136 """__str__(LoopStatisticalPairScore self) -> std::string"""
13137 return _IMP_atom.LoopStatisticalPairScore___str__(self)
13140 def __repr__(self):
13141 """__repr__(LoopStatisticalPairScore self) -> std::string"""
13142 return _IMP_atom.LoopStatisticalPairScore___repr__(self)
13147 return _object_cast_to_LoopStatisticalPairScore(o)
13149 __swig_destroy__ = _IMP_atom.delete_LoopStatisticalPairScore
13150 __del__ =
lambda self:
None
13151 LoopStatisticalPairScore_swigregister = _IMP_atom.LoopStatisticalPairScore_swigregister
13152 LoopStatisticalPairScore_swigregister(LoopStatisticalPairScore)
13156 """add_loop_statistical_score_data(Hierarchy h)"""
13157 return _IMP_atom.add_loop_statistical_score_data(h)
13158 class OrientedSoapPairScore(_OrientedSoapBase):
13159 """Proxy of C++ IMP::atom::OrientedSoapPairScore class"""
13160 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13162 def __init__(self, library):
13163 """__init__(IMP::atom::OrientedSoapPairScore self, std::string library) -> OrientedSoapPairScore"""
13164 this = _IMP_atom.new_OrientedSoapPairScore(library)
13166 self.this.append(this)
13170 def get_pair_filter(self):
13171 """get_pair_filter(OrientedSoapPairScore self) -> SoapPairFilter"""
13172 return _IMP_atom.OrientedSoapPairScore_get_pair_filter(self)
13176 """__str__(OrientedSoapPairScore self) -> std::string"""
13177 return _IMP_atom.OrientedSoapPairScore___str__(self)
13180 def __repr__(self):
13181 """__repr__(OrientedSoapPairScore self) -> std::string"""
13182 return _IMP_atom.OrientedSoapPairScore___repr__(self)
13187 return _object_cast_to_OrientedSoapPairScore(o)
13189 __swig_destroy__ = _IMP_atom.delete_OrientedSoapPairScore
13190 __del__ =
lambda self:
None
13191 OrientedSoapPairScore_swigregister = _IMP_atom.OrientedSoapPairScore_swigregister
13192 OrientedSoapPairScore_swigregister(OrientedSoapPairScore)
13195 """Proxy of C++ IMP::atom::SameResiduePairFilter class"""
13196 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13198 def __init__(self):
13199 """__init__(IMP::atom::SameResiduePairFilter self) -> SameResiduePairFilter"""
13200 this = _IMP_atom.new_SameResiduePairFilter()
13202 self.this.append(this)
13206 def do_get_inputs(self, m, pis):
13207 """do_get_inputs(SameResiduePairFilter self, Model m, IMP::ParticleIndexes const & pis) -> IMP::ModelObjectsTemp"""
13208 return _IMP_atom.SameResiduePairFilter_do_get_inputs(self, m, pis)
13211 def get_value(self, *args):
13213 get_value(SameResiduePairFilter self, IMP::ParticlePair const & a) -> int
13214 get_value(SameResiduePairFilter self, IMP::ParticlePairsTemp const & o) -> IMP::Ints
13216 return _IMP_atom.SameResiduePairFilter_get_value(self, *args)
13219 def get_value_index(self, *args):
13221 get_value_index(SameResiduePairFilter self, Model m, IMP::ParticleIndexPair const & p) -> int
13222 get_value_index(SameResiduePairFilter self, Model m, IMP::ParticleIndexPairs const & o) -> IMP::Ints
13224 return _IMP_atom.SameResiduePairFilter_get_value_index(self, *args)
13227 def get_version_info(self):
13228 """get_version_info(SameResiduePairFilter self) -> VersionInfo"""
13229 return _IMP_atom.SameResiduePairFilter_get_version_info(self)
13233 """__str__(SameResiduePairFilter self) -> std::string"""
13234 return _IMP_atom.SameResiduePairFilter___str__(self)
13237 def __repr__(self):
13238 """__repr__(SameResiduePairFilter self) -> std::string"""
13239 return _IMP_atom.SameResiduePairFilter___repr__(self)
13244 return _object_cast_to_SameResiduePairFilter(o)
13246 SameResiduePairFilter_swigregister = _IMP_atom.SameResiduePairFilter_swigregister
13247 SameResiduePairFilter_swigregister(SameResiduePairFilter)
13250 """Proxy of C++ IMP::atom::RemoveRigidMotionOptimizerState class"""
13251 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13253 def __init__(self, m, pis):
13254 """__init__(IMP::atom::RemoveRigidMotionOptimizerState self, Model m, _ParticleIndexesAdaptor pis) -> RemoveRigidMotionOptimizerState"""
13255 this = _IMP_atom.new_RemoveRigidMotionOptimizerState(m, pis)
13257 self.this.append(this)
13261 def set_particles(self, pis):
13262 """set_particles(RemoveRigidMotionOptimizerState self, IMP::Particles const & pis)"""
13263 return _IMP_atom.RemoveRigidMotionOptimizerState_set_particles(self, pis)
13266 def remove_rigid_motion(self):
13267 """remove_rigid_motion(RemoveRigidMotionOptimizerState self)"""
13268 return _IMP_atom.RemoveRigidMotionOptimizerState_remove_rigid_motion(self)
13271 def get_version_info(self):
13272 """get_version_info(RemoveRigidMotionOptimizerState self) -> VersionInfo"""
13273 return _IMP_atom.RemoveRigidMotionOptimizerState_get_version_info(self)
13277 """__str__(RemoveRigidMotionOptimizerState self) -> std::string"""
13278 return _IMP_atom.RemoveRigidMotionOptimizerState___str__(self)
13281 def __repr__(self):
13282 """__repr__(RemoveRigidMotionOptimizerState self) -> std::string"""
13283 return _IMP_atom.RemoveRigidMotionOptimizerState___repr__(self)
13288 return _object_cast_to_RemoveRigidMotionOptimizerState(o)
13290 RemoveRigidMotionOptimizerState_swigregister = _IMP_atom.RemoveRigidMotionOptimizerState_swigregister
13291 RemoveRigidMotionOptimizerState_swigregister(RemoveRigidMotionOptimizerState)
13294 """Proxy of C++ IMP::atom::BerendsenThermostatOptimizerState class"""
13295 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13297 def __init__(self, pis, temperature, tau):
13298 """__init__(IMP::atom::BerendsenThermostatOptimizerState self, IMP::Particles const & pis, double temperature, double tau) -> BerendsenThermostatOptimizerState"""
13299 this = _IMP_atom.new_BerendsenThermostatOptimizerState(pis, temperature, tau)
13301 self.this.append(this)
13305 def set_particles(self, pis):
13306 """set_particles(BerendsenThermostatOptimizerState self, IMP::Particles const & pis)"""
13307 return _IMP_atom.BerendsenThermostatOptimizerState_set_particles(self, pis)
13310 def get_temperature(self):
13311 """get_temperature(BerendsenThermostatOptimizerState self) -> double"""
13312 return _IMP_atom.BerendsenThermostatOptimizerState_get_temperature(self)
13316 """get_tau(BerendsenThermostatOptimizerState self) -> double"""
13317 return _IMP_atom.BerendsenThermostatOptimizerState_get_tau(self)
13320 def set_temperature(self, temperature):
13321 """set_temperature(BerendsenThermostatOptimizerState self, double temperature)"""
13322 return _IMP_atom.BerendsenThermostatOptimizerState_set_temperature(self, temperature)
13325 def set_tau(self, tau):
13326 """set_tau(BerendsenThermostatOptimizerState self, double tau)"""
13327 return _IMP_atom.BerendsenThermostatOptimizerState_set_tau(self, tau)
13330 def rescale_velocities(self):
13331 """rescale_velocities(BerendsenThermostatOptimizerState self)"""
13332 return _IMP_atom.BerendsenThermostatOptimizerState_rescale_velocities(self)
13335 def get_version_info(self):
13336 """get_version_info(BerendsenThermostatOptimizerState self) -> VersionInfo"""
13337 return _IMP_atom.BerendsenThermostatOptimizerState_get_version_info(self)
13341 """__str__(BerendsenThermostatOptimizerState self) -> std::string"""
13342 return _IMP_atom.BerendsenThermostatOptimizerState___str__(self)
13345 def __repr__(self):
13346 """__repr__(BerendsenThermostatOptimizerState self) -> std::string"""
13347 return _IMP_atom.BerendsenThermostatOptimizerState___repr__(self)
13352 return _object_cast_to_BerendsenThermostatOptimizerState(o)
13354 BerendsenThermostatOptimizerState_swigregister = _IMP_atom.BerendsenThermostatOptimizerState_swigregister
13355 BerendsenThermostatOptimizerState_swigregister(BerendsenThermostatOptimizerState)
13358 """Proxy of C++ IMP::atom::LangevinThermostatOptimizerState class"""
13359 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13361 def __init__(self, m, pis, temperature, gamma):
13362 """__init__(IMP::atom::LangevinThermostatOptimizerState self, Model m, _ParticleIndexesAdaptor pis, double temperature, double gamma) -> LangevinThermostatOptimizerState"""
13363 this = _IMP_atom.new_LangevinThermostatOptimizerState(m, pis, temperature, gamma)
13365 self.this.append(this)
13369 def set_particles(self, pis):
13370 """set_particles(LangevinThermostatOptimizerState self, IMP::Particles const & pis)"""
13371 return _IMP_atom.LangevinThermostatOptimizerState_set_particles(self, pis)
13374 def get_temperature(self):
13375 """get_temperature(LangevinThermostatOptimizerState self) -> double"""
13376 return _IMP_atom.LangevinThermostatOptimizerState_get_temperature(self)
13379 def get_gamma(self):
13380 """get_gamma(LangevinThermostatOptimizerState self) -> double"""
13381 return _IMP_atom.LangevinThermostatOptimizerState_get_gamma(self)
13384 def set_temperature(self, temperature):
13385 """set_temperature(LangevinThermostatOptimizerState self, double temperature)"""
13386 return _IMP_atom.LangevinThermostatOptimizerState_set_temperature(self, temperature)
13389 def set_gamma(self, gamma):
13390 """set_gamma(LangevinThermostatOptimizerState self, double gamma)"""
13391 return _IMP_atom.LangevinThermostatOptimizerState_set_gamma(self, gamma)
13394 def rescale_velocities(self):
13395 """rescale_velocities(LangevinThermostatOptimizerState self)"""
13396 return _IMP_atom.LangevinThermostatOptimizerState_rescale_velocities(self)
13399 def get_version_info(self):
13400 """get_version_info(LangevinThermostatOptimizerState self) -> VersionInfo"""
13401 return _IMP_atom.LangevinThermostatOptimizerState_get_version_info(self)
13405 """__str__(LangevinThermostatOptimizerState self) -> std::string"""
13406 return _IMP_atom.LangevinThermostatOptimizerState___str__(self)
13409 def __repr__(self):
13410 """__repr__(LangevinThermostatOptimizerState self) -> std::string"""
13411 return _IMP_atom.LangevinThermostatOptimizerState___repr__(self)
13416 return _object_cast_to_LangevinThermostatOptimizerState(o)
13418 LangevinThermostatOptimizerState_swigregister = _IMP_atom.LangevinThermostatOptimizerState_swigregister
13419 LangevinThermostatOptimizerState_swigregister(LangevinThermostatOptimizerState)
13422 """Proxy of C++ IMP::atom::PDBSelector class"""
13423 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13425 def __init__(self, name):
13426 """__init__(IMP::atom::PDBSelector self, std::string name) -> PDBSelector"""
13427 if self.__class__ == PDBSelector:
13431 this = _IMP_atom.new_PDBSelector(_self, name)
13433 self.this.append(this)
13437 if self.__class__ != PDBSelector:
13438 _director_objects.register(self)
13443 def get_is_selected(self, pdb_line):
13444 """get_is_selected(PDBSelector self, std::string const & pdb_line) -> bool"""
13445 return _IMP_atom.PDBSelector_get_is_selected(self, pdb_line)
13447 __swig_destroy__ = _IMP_atom.delete_PDBSelector
13448 __del__ =
lambda self:
None
13451 """__str__(PDBSelector self) -> std::string"""
13452 return _IMP_atom.PDBSelector___str__(self)
13455 def __repr__(self):
13456 """__repr__(PDBSelector self) -> std::string"""
13457 return _IMP_atom.PDBSelector___repr__(self)
13462 return _object_cast_to_PDBSelector(o)
13465 def get_type_name(self):
13466 return self.__class__.__name__
13467 def do_show(self, out):
13469 def get_version_info(self):
13470 if"IMP::atom" ==
"IMP":
13471 return VersionInfo(self.__module__,
13478 return _object_cast_to_PDBSelector(o)
13481 def __and__(self, s):
13482 return AndPDBSelector(self, s)
13483 def __or__(self, s):
13484 return OrPDBSelector(self, s)
13485 def __xor__(self, s):
13486 return XorPDBSelector(self, s)
13487 def __invert__(self):
13488 return NotPDBSelector(self)
13489 def __sub__(self, s):
13490 return AndPDBSelector(self, NotPDBSelector(s))
13492 def __disown__(self):
13494 _IMP_atom.disown_PDBSelector(self)
13495 return weakref_proxy(self)
13497 def do_destroy(self):
13498 """do_destroy(PDBSelector self)"""
13499 return _IMP_atom.PDBSelector_do_destroy(self)
13501 PDBSelector_swigregister = _IMP_atom.PDBSelector_swigregister
13502 PDBSelector_swigregister(PDBSelector)
13504 class NonAlternativePDBSelector(PDBSelector):
13505 """Proxy of C++ IMP::atom::NonAlternativePDBSelector class"""
13506 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13508 def __init__(self, *args):
13510 __init__(IMP::atom::NonAlternativePDBSelector self, std::string name) -> NonAlternativePDBSelector
13511 __init__(IMP::atom::NonAlternativePDBSelector self) -> NonAlternativePDBSelector
13513 this = _IMP_atom.new_NonAlternativePDBSelector(*args)
13515 self.this.append(this)
13519 def get_version_info(self):
13520 """get_version_info(NonAlternativePDBSelector self) -> VersionInfo"""
13521 return _IMP_atom.NonAlternativePDBSelector_get_version_info(self)
13525 """__str__(NonAlternativePDBSelector self) -> std::string"""
13526 return _IMP_atom.NonAlternativePDBSelector___str__(self)
13529 def __repr__(self):
13530 """__repr__(NonAlternativePDBSelector self) -> std::string"""
13531 return _IMP_atom.NonAlternativePDBSelector___repr__(self)
13536 return _object_cast_to_NonAlternativePDBSelector(o)
13538 NonAlternativePDBSelector_swigregister = _IMP_atom.NonAlternativePDBSelector_swigregister
13539 NonAlternativePDBSelector_swigregister(NonAlternativePDBSelector)
13541 class ATOMPDBSelector(NonAlternativePDBSelector):
13542 """Proxy of C++ IMP::atom::ATOMPDBSelector class"""
13543 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13545 def __init__(self, *args):
13547 __init__(IMP::atom::ATOMPDBSelector self, std::string name) -> ATOMPDBSelector
13548 __init__(IMP::atom::ATOMPDBSelector self) -> ATOMPDBSelector
13550 this = _IMP_atom.new_ATOMPDBSelector(*args)
13552 self.this.append(this)
13557 """__str__(ATOMPDBSelector self) -> std::string"""
13558 return _IMP_atom.ATOMPDBSelector___str__(self)
13561 def __repr__(self):
13562 """__repr__(ATOMPDBSelector self) -> std::string"""
13563 return _IMP_atom.ATOMPDBSelector___repr__(self)
13568 return _object_cast_to_ATOMPDBSelector(o)
13570 ATOMPDBSelector_swigregister = _IMP_atom.ATOMPDBSelector_swigregister
13571 ATOMPDBSelector_swigregister(ATOMPDBSelector)
13573 class CAlphaPDBSelector(NonAlternativePDBSelector):
13574 """Proxy of C++ IMP::atom::CAlphaPDBSelector class"""
13575 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13577 def __init__(self, *args):
13579 __init__(IMP::atom::CAlphaPDBSelector self, std::string name) -> CAlphaPDBSelector
13580 __init__(IMP::atom::CAlphaPDBSelector self) -> CAlphaPDBSelector
13582 this = _IMP_atom.new_CAlphaPDBSelector(*args)
13584 self.this.append(this)
13589 """__str__(CAlphaPDBSelector self) -> std::string"""
13590 return _IMP_atom.CAlphaPDBSelector___str__(self)
13593 def __repr__(self):
13594 """__repr__(CAlphaPDBSelector self) -> std::string"""
13595 return _IMP_atom.CAlphaPDBSelector___repr__(self)
13600 return _object_cast_to_CAlphaPDBSelector(o)
13602 CAlphaPDBSelector_swigregister = _IMP_atom.CAlphaPDBSelector_swigregister
13603 CAlphaPDBSelector_swigregister(CAlphaPDBSelector)
13605 class CBetaPDBSelector(NonAlternativePDBSelector):
13606 """Proxy of C++ IMP::atom::CBetaPDBSelector class"""
13607 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13609 def __init__(self, *args):
13611 __init__(IMP::atom::CBetaPDBSelector self, std::string name) -> CBetaPDBSelector
13612 __init__(IMP::atom::CBetaPDBSelector self) -> CBetaPDBSelector
13614 this = _IMP_atom.new_CBetaPDBSelector(*args)
13616 self.this.append(this)
13621 """__str__(CBetaPDBSelector self) -> std::string"""
13622 return _IMP_atom.CBetaPDBSelector___str__(self)
13625 def __repr__(self):
13626 """__repr__(CBetaPDBSelector self) -> std::string"""
13627 return _IMP_atom.CBetaPDBSelector___repr__(self)
13632 return _object_cast_to_CBetaPDBSelector(o)
13634 CBetaPDBSelector_swigregister = _IMP_atom.CBetaPDBSelector_swigregister
13635 CBetaPDBSelector_swigregister(CBetaPDBSelector)
13637 class AtomTypePDBSelector(PDBSelector):
13638 """Proxy of C++ IMP::atom::AtomTypePDBSelector class"""
13639 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13641 def __init__(self, *args):
13643 __init__(IMP::atom::AtomTypePDBSelector self, IMP::Strings atom_types, std::string name) -> AtomTypePDBSelector
13644 __init__(IMP::atom::AtomTypePDBSelector self, IMP::Strings atom_types) -> AtomTypePDBSelector
13646 this = _IMP_atom.new_AtomTypePDBSelector(*args)
13648 self.this.append(this)
13652 def get_version_info(self):
13653 """get_version_info(AtomTypePDBSelector self) -> VersionInfo"""
13654 return _IMP_atom.AtomTypePDBSelector_get_version_info(self)
13658 """__str__(AtomTypePDBSelector self) -> std::string"""
13659 return _IMP_atom.AtomTypePDBSelector___str__(self)
13662 def __repr__(self):
13663 """__repr__(AtomTypePDBSelector self) -> std::string"""
13664 return _IMP_atom.AtomTypePDBSelector___repr__(self)
13669 return _object_cast_to_AtomTypePDBSelector(o)
13671 AtomTypePDBSelector_swigregister = _IMP_atom.AtomTypePDBSelector_swigregister
13672 AtomTypePDBSelector_swigregister(AtomTypePDBSelector)
13674 class ResidueTypePDBSelector(PDBSelector):
13675 """Proxy of C++ IMP::atom::ResidueTypePDBSelector class"""
13676 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13678 def __init__(self, *args):
13680 __init__(IMP::atom::ResidueTypePDBSelector self, IMP::Strings residue_types, std::string name) -> ResidueTypePDBSelector
13681 __init__(IMP::atom::ResidueTypePDBSelector self, IMP::Strings residue_types) -> ResidueTypePDBSelector
13683 this = _IMP_atom.new_ResidueTypePDBSelector(*args)
13685 self.this.append(this)
13689 def get_version_info(self):
13690 """get_version_info(ResidueTypePDBSelector self) -> VersionInfo"""
13691 return _IMP_atom.ResidueTypePDBSelector_get_version_info(self)
13695 """__str__(ResidueTypePDBSelector self) -> std::string"""
13696 return _IMP_atom.ResidueTypePDBSelector___str__(self)
13699 def __repr__(self):
13700 """__repr__(ResidueTypePDBSelector self) -> std::string"""
13701 return _IMP_atom.ResidueTypePDBSelector___repr__(self)
13706 return _object_cast_to_ResidueTypePDBSelector(o)
13708 ResidueTypePDBSelector_swigregister = _IMP_atom.ResidueTypePDBSelector_swigregister
13709 ResidueTypePDBSelector_swigregister(ResidueTypePDBSelector)
13711 class CPDBSelector(NonAlternativePDBSelector):
13712 """Proxy of C++ IMP::atom::CPDBSelector class"""
13713 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13715 def __init__(self, *args):
13717 __init__(IMP::atom::CPDBSelector self, std::string name) -> CPDBSelector
13718 __init__(IMP::atom::CPDBSelector self) -> CPDBSelector
13720 this = _IMP_atom.new_CPDBSelector(*args)
13722 self.this.append(this)
13727 """__str__(CPDBSelector self) -> std::string"""
13728 return _IMP_atom.CPDBSelector___str__(self)
13731 def __repr__(self):
13732 """__repr__(CPDBSelector self) -> std::string"""
13733 return _IMP_atom.CPDBSelector___repr__(self)
13738 return _object_cast_to_CPDBSelector(o)
13740 CPDBSelector_swigregister = _IMP_atom.CPDBSelector_swigregister
13741 CPDBSelector_swigregister(CPDBSelector)
13743 class NPDBSelector(NonAlternativePDBSelector):
13744 """Proxy of C++ IMP::atom::NPDBSelector class"""
13745 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13747 def __init__(self, *args):
13749 __init__(IMP::atom::NPDBSelector self, std::string name) -> NPDBSelector
13750 __init__(IMP::atom::NPDBSelector self) -> NPDBSelector
13752 this = _IMP_atom.new_NPDBSelector(*args)
13754 self.this.append(this)
13759 """__str__(NPDBSelector self) -> std::string"""
13760 return _IMP_atom.NPDBSelector___str__(self)
13763 def __repr__(self):
13764 """__repr__(NPDBSelector self) -> std::string"""
13765 return _IMP_atom.NPDBSelector___repr__(self)
13770 return _object_cast_to_NPDBSelector(o)
13772 NPDBSelector_swigregister = _IMP_atom.NPDBSelector_swigregister
13773 NPDBSelector_swigregister(NPDBSelector)
13775 class AllPDBSelector(PDBSelector):
13776 """Proxy of C++ IMP::atom::AllPDBSelector class"""
13777 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13779 def __init__(self, *args):
13781 __init__(IMP::atom::AllPDBSelector self, std::string name) -> AllPDBSelector
13782 __init__(IMP::atom::AllPDBSelector self) -> AllPDBSelector
13784 this = _IMP_atom.new_AllPDBSelector(*args)
13786 self.this.append(this)
13790 def get_version_info(self):
13791 """get_version_info(AllPDBSelector self) -> VersionInfo"""
13792 return _IMP_atom.AllPDBSelector_get_version_info(self)
13796 """__str__(AllPDBSelector self) -> std::string"""
13797 return _IMP_atom.AllPDBSelector___str__(self)
13800 def __repr__(self):
13801 """__repr__(AllPDBSelector self) -> std::string"""
13802 return _IMP_atom.AllPDBSelector___repr__(self)
13807 return _object_cast_to_AllPDBSelector(o)
13809 AllPDBSelector_swigregister = _IMP_atom.AllPDBSelector_swigregister
13810 AllPDBSelector_swigregister(AllPDBSelector)
13812 class ChainPDBSelector(NonAlternativePDBSelector):
13813 """Proxy of C++ IMP::atom::ChainPDBSelector class"""
13814 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13816 def __init__(self, *args):
13818 __init__(IMP::atom::ChainPDBSelector self, std::string const & chains, std::string name) -> ChainPDBSelector
13819 __init__(IMP::atom::ChainPDBSelector self, std::string const & chains) -> ChainPDBSelector
13821 this = _IMP_atom.new_ChainPDBSelector(*args)
13823 self.this.append(this)
13828 """__str__(ChainPDBSelector self) -> std::string"""
13829 return _IMP_atom.ChainPDBSelector___str__(self)
13832 def __repr__(self):
13833 """__repr__(ChainPDBSelector self) -> std::string"""
13834 return _IMP_atom.ChainPDBSelector___repr__(self)
13839 return _object_cast_to_ChainPDBSelector(o)
13841 ChainPDBSelector_swigregister = _IMP_atom.ChainPDBSelector_swigregister
13842 ChainPDBSelector_swigregister(ChainPDBSelector)
13844 class WaterPDBSelector(NonAlternativePDBSelector):
13845 """Proxy of C++ IMP::atom::WaterPDBSelector class"""
13846 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13848 def __init__(self, *args):
13850 __init__(IMP::atom::WaterPDBSelector self, std::string name) -> WaterPDBSelector
13851 __init__(IMP::atom::WaterPDBSelector self) -> WaterPDBSelector
13853 this = _IMP_atom.new_WaterPDBSelector(*args)
13855 self.this.append(this)
13860 """__str__(WaterPDBSelector self) -> std::string"""
13861 return _IMP_atom.WaterPDBSelector___str__(self)
13864 def __repr__(self):
13865 """__repr__(WaterPDBSelector self) -> std::string"""
13866 return _IMP_atom.WaterPDBSelector___repr__(self)
13871 return _object_cast_to_WaterPDBSelector(o)
13873 WaterPDBSelector_swigregister = _IMP_atom.WaterPDBSelector_swigregister
13874 WaterPDBSelector_swigregister(WaterPDBSelector)
13876 class HydrogenPDBSelector(NonAlternativePDBSelector):
13877 """Proxy of C++ IMP::atom::HydrogenPDBSelector class"""
13878 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13880 def __init__(self, *args):
13882 __init__(IMP::atom::HydrogenPDBSelector self, std::string name) -> HydrogenPDBSelector
13883 __init__(IMP::atom::HydrogenPDBSelector self) -> HydrogenPDBSelector
13885 this = _IMP_atom.new_HydrogenPDBSelector(*args)
13887 self.this.append(this)
13892 """__str__(HydrogenPDBSelector self) -> std::string"""
13893 return _IMP_atom.HydrogenPDBSelector___str__(self)
13896 def __repr__(self):
13897 """__repr__(HydrogenPDBSelector self) -> std::string"""
13898 return _IMP_atom.HydrogenPDBSelector___repr__(self)
13903 return _object_cast_to_HydrogenPDBSelector(o)
13905 HydrogenPDBSelector_swigregister = _IMP_atom.HydrogenPDBSelector_swigregister
13906 HydrogenPDBSelector_swigregister(HydrogenPDBSelector)
13908 class NonWaterNonHydrogenPDBSelector(NonAlternativePDBSelector):
13909 """Proxy of C++ IMP::atom::NonWaterNonHydrogenPDBSelector class"""
13910 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13912 def __init__(self, *args):
13914 __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self, std::string name) -> NonWaterNonHydrogenPDBSelector
13915 __init__(IMP::atom::NonWaterNonHydrogenPDBSelector self) -> NonWaterNonHydrogenPDBSelector
13917 this = _IMP_atom.new_NonWaterNonHydrogenPDBSelector(*args)
13919 self.this.append(this)
13924 """__str__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
13925 return _IMP_atom.NonWaterNonHydrogenPDBSelector___str__(self)
13928 def __repr__(self):
13929 """__repr__(NonWaterNonHydrogenPDBSelector self) -> std::string"""
13930 return _IMP_atom.NonWaterNonHydrogenPDBSelector___repr__(self)
13935 return _object_cast_to_NonWaterNonHydrogenPDBSelector(o)
13937 NonWaterNonHydrogenPDBSelector_swigregister = _IMP_atom.NonWaterNonHydrogenPDBSelector_swigregister
13938 NonWaterNonHydrogenPDBSelector_swigregister(NonWaterNonHydrogenPDBSelector)
13940 class NonHydrogenPDBSelector(NonAlternativePDBSelector):
13941 """Proxy of C++ IMP::atom::NonHydrogenPDBSelector class"""
13942 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13944 def __init__(self, *args):
13946 __init__(IMP::atom::NonHydrogenPDBSelector self, std::string name) -> NonHydrogenPDBSelector
13947 __init__(IMP::atom::NonHydrogenPDBSelector self) -> NonHydrogenPDBSelector
13949 this = _IMP_atom.new_NonHydrogenPDBSelector(*args)
13951 self.this.append(this)
13956 """__str__(NonHydrogenPDBSelector self) -> std::string"""
13957 return _IMP_atom.NonHydrogenPDBSelector___str__(self)
13960 def __repr__(self):
13961 """__repr__(NonHydrogenPDBSelector self) -> std::string"""
13962 return _IMP_atom.NonHydrogenPDBSelector___repr__(self)
13967 return _object_cast_to_NonHydrogenPDBSelector(o)
13969 NonHydrogenPDBSelector_swigregister = _IMP_atom.NonHydrogenPDBSelector_swigregister
13970 NonHydrogenPDBSelector_swigregister(NonHydrogenPDBSelector)
13972 class NonWaterPDBSelector(NonAlternativePDBSelector):
13973 """Proxy of C++ IMP::atom::NonWaterPDBSelector class"""
13974 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
13976 def __init__(self, *args):
13978 __init__(IMP::atom::NonWaterPDBSelector self, std::string name) -> NonWaterPDBSelector
13979 __init__(IMP::atom::NonWaterPDBSelector self) -> NonWaterPDBSelector
13981 this = _IMP_atom.new_NonWaterPDBSelector(*args)
13983 self.this.append(this)
13988 """__str__(NonWaterPDBSelector self) -> std::string"""
13989 return _IMP_atom.NonWaterPDBSelector___str__(self)
13992 def __repr__(self):
13993 """__repr__(NonWaterPDBSelector self) -> std::string"""
13994 return _IMP_atom.NonWaterPDBSelector___repr__(self)
13999 return _object_cast_to_NonWaterPDBSelector(o)
14001 NonWaterPDBSelector_swigregister = _IMP_atom.NonWaterPDBSelector_swigregister
14002 NonWaterPDBSelector_swigregister(NonWaterPDBSelector)
14004 class BackbonePDBSelector(NonWaterNonHydrogenPDBSelector):
14005 """Proxy of C++ IMP::atom::BackbonePDBSelector class"""
14006 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14008 def __init__(self, *args):
14010 __init__(IMP::atom::BackbonePDBSelector self, std::string name) -> BackbonePDBSelector
14011 __init__(IMP::atom::BackbonePDBSelector self) -> BackbonePDBSelector
14013 this = _IMP_atom.new_BackbonePDBSelector(*args)
14015 self.this.append(this)
14020 """__str__(BackbonePDBSelector self) -> std::string"""
14021 return _IMP_atom.BackbonePDBSelector___str__(self)
14024 def __repr__(self):
14025 """__repr__(BackbonePDBSelector self) -> std::string"""
14026 return _IMP_atom.BackbonePDBSelector___repr__(self)
14031 return _object_cast_to_BackbonePDBSelector(o)
14033 BackbonePDBSelector_swigregister = _IMP_atom.BackbonePDBSelector_swigregister
14034 BackbonePDBSelector_swigregister(BackbonePDBSelector)
14036 class PPDBSelector(NonAlternativePDBSelector):
14037 """Proxy of C++ IMP::atom::PPDBSelector class"""
14038 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14040 def __init__(self, *args):
14042 __init__(IMP::atom::PPDBSelector self, std::string name) -> PPDBSelector
14043 __init__(IMP::atom::PPDBSelector self) -> PPDBSelector
14045 this = _IMP_atom.new_PPDBSelector(*args)
14047 self.this.append(this)
14052 """__str__(PPDBSelector self) -> std::string"""
14053 return _IMP_atom.PPDBSelector___str__(self)
14056 def __repr__(self):
14057 """__repr__(PPDBSelector self) -> std::string"""
14058 return _IMP_atom.PPDBSelector___repr__(self)
14063 return _object_cast_to_PPDBSelector(o)
14065 PPDBSelector_swigregister = _IMP_atom.PPDBSelector_swigregister
14066 PPDBSelector_swigregister(PPDBSelector)
14068 class AndPDBSelector(PDBSelector):
14069 """Proxy of C++ IMP::atom::AndPDBSelector class"""
14070 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14072 def get_version_info(self):
14073 """get_version_info(AndPDBSelector self) -> VersionInfo"""
14074 return _IMP_atom.AndPDBSelector_get_version_info(self)
14077 def __init__(self, a, b):
14078 """__init__(IMP::atom::AndPDBSelector self, PDBSelector a, PDBSelector b) -> AndPDBSelector"""
14079 this = _IMP_atom.new_AndPDBSelector(a, b)
14081 self.this.append(this)
14086 """__str__(AndPDBSelector self) -> std::string"""
14087 return _IMP_atom.AndPDBSelector___str__(self)
14090 def __repr__(self):
14091 """__repr__(AndPDBSelector self) -> std::string"""
14092 return _IMP_atom.AndPDBSelector___repr__(self)
14097 return _object_cast_to_AndPDBSelector(o)
14099 AndPDBSelector_swigregister = _IMP_atom.AndPDBSelector_swigregister
14100 AndPDBSelector_swigregister(AndPDBSelector)
14102 class OrPDBSelector(PDBSelector):
14103 """Proxy of C++ IMP::atom::OrPDBSelector class"""
14104 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14106 def get_version_info(self):
14107 """get_version_info(OrPDBSelector self) -> VersionInfo"""
14108 return _IMP_atom.OrPDBSelector_get_version_info(self)
14111 def __init__(self, a, b):
14112 """__init__(IMP::atom::OrPDBSelector self, PDBSelector a, PDBSelector b) -> OrPDBSelector"""
14113 this = _IMP_atom.new_OrPDBSelector(a, b)
14115 self.this.append(this)
14120 """__str__(OrPDBSelector self) -> std::string"""
14121 return _IMP_atom.OrPDBSelector___str__(self)
14124 def __repr__(self):
14125 """__repr__(OrPDBSelector self) -> std::string"""
14126 return _IMP_atom.OrPDBSelector___repr__(self)
14131 return _object_cast_to_OrPDBSelector(o)
14133 OrPDBSelector_swigregister = _IMP_atom.OrPDBSelector_swigregister
14134 OrPDBSelector_swigregister(OrPDBSelector)
14136 class XorPDBSelector(PDBSelector):
14137 """Proxy of C++ IMP::atom::XorPDBSelector class"""
14138 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14140 def get_version_info(self):
14141 """get_version_info(XorPDBSelector self) -> VersionInfo"""
14142 return _IMP_atom.XorPDBSelector_get_version_info(self)
14145 def __init__(self, a, b):
14146 """__init__(IMP::atom::XorPDBSelector self, PDBSelector a, PDBSelector b) -> XorPDBSelector"""
14147 this = _IMP_atom.new_XorPDBSelector(a, b)
14149 self.this.append(this)
14154 """__str__(XorPDBSelector self) -> std::string"""
14155 return _IMP_atom.XorPDBSelector___str__(self)
14158 def __repr__(self):
14159 """__repr__(XorPDBSelector self) -> std::string"""
14160 return _IMP_atom.XorPDBSelector___repr__(self)
14165 return _object_cast_to_XorPDBSelector(o)
14167 XorPDBSelector_swigregister = _IMP_atom.XorPDBSelector_swigregister
14168 XorPDBSelector_swigregister(XorPDBSelector)
14170 class NotPDBSelector(PDBSelector):
14171 """Proxy of C++ IMP::atom::NotPDBSelector class"""
14172 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14174 def get_version_info(self):
14175 """get_version_info(NotPDBSelector self) -> VersionInfo"""
14176 return _IMP_atom.NotPDBSelector_get_version_info(self)
14179 def __init__(self, a):
14180 """__init__(IMP::atom::NotPDBSelector self, PDBSelector a) -> NotPDBSelector"""
14181 this = _IMP_atom.new_NotPDBSelector(a)
14183 self.this.append(this)
14188 """__str__(NotPDBSelector self) -> std::string"""
14189 return _IMP_atom.NotPDBSelector___str__(self)
14192 def __repr__(self):
14193 """__repr__(NotPDBSelector self) -> std::string"""
14194 return _IMP_atom.NotPDBSelector___repr__(self)
14199 return _object_cast_to_NotPDBSelector(o)
14201 NotPDBSelector_swigregister = _IMP_atom.NotPDBSelector_swigregister
14202 NotPDBSelector_swigregister(NotPDBSelector)
14205 def get_default_pdb_selector():
14206 """get_default_pdb_selector() -> PDBSelector"""
14207 return _IMP_atom.get_default_pdb_selector()
14211 read_pdb(TextInput input, Model model, PDBSelector selector, bool select_first_model=True, bool no_radii=False) -> Hierarchy
14212 read_pdb(TextInput input, Model model, PDBSelector selector, bool select_first_model=True) -> Hierarchy
14213 read_pdb(TextInput input, Model model, PDBSelector selector) -> Hierarchy
14214 read_pdb(TextInput input, Model model) -> Hierarchy
14215 read_pdb(TextInput input, int model, Hierarchy h)
14217 return _IMP_atom.read_pdb(*args)
14221 read_multimodel_pdb(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> IMP::atom::Hierarchies
14222 read_multimodel_pdb(TextInput input, Model model, PDBSelector selector) -> IMP::atom::Hierarchies
14223 read_multimodel_pdb(TextInput input, Model model) -> IMP::atom::Hierarchies
14225 return _IMP_atom.read_multimodel_pdb(*args)
14229 write_pdb(Selection mhd, TextOutput out, unsigned int model=1)
14230 write_pdb(Selection mhd, TextOutput out)
14232 return _IMP_atom.write_pdb(mhd, out, model)
14236 write_pdb_of_c_alphas(Selection mhd, TextOutput out, unsigned int model=1)
14237 write_pdb_of_c_alphas(Selection mhd, TextOutput out)
14239 return _IMP_atom.write_pdb_of_c_alphas(mhd, out, model)
14242 """write_multimodel_pdb(IMP::atom::Hierarchies const & mhd, TextOutput out)"""
14243 return _IMP_atom.write_multimodel_pdb(mhd, out)
14245 def get_pdb_string(*args):
14247 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
14248 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
14249 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
14250 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1, char res_icode) -> std::string
14251 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain, int res_index=1) -> std::string
14252 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt, char chain) -> std::string
14253 get_pdb_string(Vector3D v, int index=-1, AtomType at, ResidueType rt) -> std::string
14254 get_pdb_string(Vector3D v, int index=-1, AtomType at) -> std::string
14255 get_pdb_string(Vector3D v, int index=-1) -> std::string
14256 get_pdb_string(Vector3D v) -> std::string
14258 return _IMP_atom.get_pdb_string(*args)
14260 def get_pdb_conect_record_string(arg1, arg2):
14261 """get_pdb_conect_record_string(int arg1, int arg2) -> std::string"""
14262 return _IMP_atom.get_pdb_conect_record_string(arg1, arg2)
14264 """Proxy of C++ IMP::atom::WritePDBOptimizerState class"""
14265 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14267 def __init__(self, *args):
14269 __init__(IMP::atom::WritePDBOptimizerState self, Model m, _ParticleIndexesAdaptor pis, std::string filename) -> WritePDBOptimizerState
14270 __init__(IMP::atom::WritePDBOptimizerState self, IMP::atom::Hierarchies const mh, std::string filename) -> WritePDBOptimizerState
14272 this = _IMP_atom.new_WritePDBOptimizerState(*args)
14274 self.this.append(this)
14278 def get_version_info(self):
14279 """get_version_info(WritePDBOptimizerState self) -> VersionInfo"""
14280 return _IMP_atom.WritePDBOptimizerState_get_version_info(self)
14284 """__str__(WritePDBOptimizerState self) -> std::string"""
14285 return _IMP_atom.WritePDBOptimizerState___str__(self)
14288 def __repr__(self):
14289 """__repr__(WritePDBOptimizerState self) -> std::string"""
14290 return _IMP_atom.WritePDBOptimizerState___repr__(self)
14295 return _object_cast_to_WritePDBOptimizerState(o)
14297 WritePDBOptimizerState_swigregister = _IMP_atom.WritePDBOptimizerState_swigregister
14298 WritePDBOptimizerState_swigregister(WritePDBOptimizerState)
14303 read_multimodel_mmcif(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> IMP::atom::Hierarchies
14304 read_multimodel_mmcif(TextInput input, Model model, PDBSelector selector) -> IMP::atom::Hierarchies
14305 read_multimodel_mmcif(TextInput input, Model model) -> IMP::atom::Hierarchies
14307 return _IMP_atom.read_multimodel_mmcif(*args)
14311 read_mmcif(TextInput input, Model model, PDBSelector selector, bool select_first_model=True, bool noradii=False) -> Hierarchy
14312 read_mmcif(TextInput input, Model model, PDBSelector selector, bool select_first_model=True) -> Hierarchy
14313 read_mmcif(TextInput input, Model model, PDBSelector selector) -> Hierarchy
14314 read_mmcif(TextInput input, Model model) -> Hierarchy
14316 return _IMP_atom.read_mmcif(*args)
14320 read_pdb_or_mmcif(TextInput input, Model model, PDBSelector selector, bool select_first_model=True, bool noradii=False) -> Hierarchy
14321 read_pdb_or_mmcif(TextInput input, Model model, PDBSelector selector, bool select_first_model=True) -> Hierarchy
14322 read_pdb_or_mmcif(TextInput input, Model model, PDBSelector selector) -> Hierarchy
14323 read_pdb_or_mmcif(TextInput input, Model model) -> Hierarchy
14325 return _IMP_atom.read_pdb_or_mmcif(*args)
14329 read_multimodel_pdb_or_mmcif(TextInput input, Model model, PDBSelector selector, bool noradii=False) -> IMP::atom::Hierarchies
14330 read_multimodel_pdb_or_mmcif(TextInput input, Model model, PDBSelector selector) -> IMP::atom::Hierarchies
14331 read_multimodel_pdb_or_mmcif(TextInput input, Model model) -> IMP::atom::Hierarchies
14333 return _IMP_atom.read_multimodel_pdb_or_mmcif(*args)
14336 """get_kt(double T) -> double"""
14337 return _IMP_atom.get_kt(T)
14339 """Proxy of C++ IMP::atom::CAAngleRestraint class"""
14340 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14342 def __init__(self, m, p1, p2, p3, phi0, score):
14343 """__init__(IMP::atom::CAAngleRestraint self, Model m, _ParticleIndexAdaptor p1, _ParticleIndexAdaptor p2, _ParticleIndexAdaptor p3, IMP::Floats phi0, IMP::Floats score) -> CAAngleRestraint"""
14344 this = _IMP_atom.new_CAAngleRestraint(m, p1, p2, p3, phi0, score)
14346 self.this.append(this)
14350 def do_get_inputs(self):
14351 """do_get_inputs(CAAngleRestraint self) -> IMP::ModelObjectsTemp"""
14352 return _IMP_atom.CAAngleRestraint_do_get_inputs(self)
14355 def get_version_info(self):
14356 """get_version_info(CAAngleRestraint self) -> VersionInfo"""
14357 return _IMP_atom.CAAngleRestraint_get_version_info(self)
14361 """__str__(CAAngleRestraint self) -> std::string"""
14362 return _IMP_atom.CAAngleRestraint___str__(self)
14365 def __repr__(self):
14366 """__repr__(CAAngleRestraint self) -> std::string"""
14367 return _IMP_atom.CAAngleRestraint___repr__(self)
14372 return _object_cast_to_CAAngleRestraint(o)
14374 CAAngleRestraint_swigregister = _IMP_atom.CAAngleRestraint_swigregister
14375 CAAngleRestraint_swigregister(CAAngleRestraint)
14378 """Proxy of C++ IMP::atom::CADihedralRestraint class"""
14379 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14381 def __init__(self, m, p1, p2, p3, p4, p5, phi0, phi1, score):
14382 """__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"""
14383 this = _IMP_atom.new_CADihedralRestraint(m, p1, p2, p3, p4, p5, phi0, phi1, score)
14385 self.this.append(this)
14389 def do_get_inputs(self):
14390 """do_get_inputs(CADihedralRestraint self) -> IMP::ModelObjectsTemp"""
14391 return _IMP_atom.CADihedralRestraint_do_get_inputs(self)
14394 def get_version_info(self):
14395 """get_version_info(CADihedralRestraint self) -> VersionInfo"""
14396 return _IMP_atom.CADihedralRestraint_get_version_info(self)
14400 """__str__(CADihedralRestraint self) -> std::string"""
14401 return _IMP_atom.CADihedralRestraint___str__(self)
14404 def __repr__(self):
14405 """__repr__(CADihedralRestraint self) -> std::string"""
14406 return _IMP_atom.CADihedralRestraint___repr__(self)
14411 return _object_cast_to_CADihedralRestraint(o)
14413 CADihedralRestraint_swigregister = _IMP_atom.CADihedralRestraint_swigregister
14414 CADihedralRestraint_swigregister(CADihedralRestraint)
14417 """Proxy of C++ IMP::atom::StructureSource class"""
14418 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14420 def get_source_id(self):
14421 """get_source_id(StructureSource self) -> std::string"""
14422 return _IMP_atom.StructureSource_get_source_id(self)
14425 def get_source_chain_id(self):
14426 """get_source_chain_id(StructureSource self) -> std::string"""
14427 return _IMP_atom.StructureSource_get_source_chain_id(self)
14430 def set_source_id(self, source_id):
14431 """set_source_id(StructureSource self, std::string source_id)"""
14432 return _IMP_atom.StructureSource_set_source_id(self, source_id)
14435 def set_source_chain_id(self, source_chain_id):
14436 """set_source_chain_id(StructureSource self, std::string source_chain_id)"""
14437 return _IMP_atom.StructureSource_set_source_chain_id(self, source_chain_id)
14440 def __init__(self, *args):
14442 __init__(IMP::atom::StructureSource self) -> StructureSource
14443 __init__(IMP::atom::StructureSource self, Model m, ParticleIndex id) -> StructureSource
14444 __init__(IMP::atom::StructureSource self, _ParticleAdaptor d) -> StructureSource
14446 this = _IMP_atom.new_StructureSource(*args)
14448 self.this.append(this)
14452 def get_is_setup(*args):
14454 get_is_setup(Model m, ParticleIndex pi) -> bool
14455 get_is_setup(_ParticleAdaptor p) -> bool
14457 return _IMP_atom.StructureSource_get_is_setup(*args)
14459 get_is_setup = staticmethod(get_is_setup)
14461 def show(self, *args):
14463 show(StructureSource self, _ostream out)
14464 show(StructureSource self)
14466 return _IMP_atom.StructureSource_show(self, *args)
14469 def setup_particle(*args):
14471 setup_particle(Model m, ParticleIndex pi, std::string source_id, std::string source_chain_id) -> StructureSource
14472 setup_particle(_ParticleAdaptor decorator, std::string source_id, std::string source_chain_id) -> StructureSource
14474 return _IMP_atom.StructureSource_setup_particle(*args)
14476 setup_particle = staticmethod(setup_particle)
14478 def add_attribute(self, *args):
14480 add_attribute(StructureSource self, FloatKey k, IMP::Float v, bool opt)
14481 add_attribute(StructureSource self, FloatKey a0, IMP::Float a1)
14482 add_attribute(StructureSource self, IntKey a0, IMP::Int a1)
14483 add_attribute(StructureSource self, FloatsKey a0, IMP::Floats a1)
14484 add_attribute(StructureSource self, IntsKey a0, IMP::Ints a1)
14485 add_attribute(StructureSource self, StringKey a0, IMP::String a1)
14486 add_attribute(StructureSource self, ParticleIndexKey a0, Particle a1)
14487 add_attribute(StructureSource self, ObjectKey a0, Object a1)
14489 return _IMP_atom.StructureSource_add_attribute(self, *args)
14492 def get_value(self, *args):
14494 get_value(StructureSource self, FloatKey a0) -> IMP::Float
14495 get_value(StructureSource self, IntKey a0) -> IMP::Int
14496 get_value(StructureSource self, FloatsKey a0) -> IMP::Floats
14497 get_value(StructureSource self, IntsKey a0) -> IMP::Ints
14498 get_value(StructureSource self, StringKey a0) -> IMP::String
14499 get_value(StructureSource self, ParticleIndexKey a0) -> Particle
14500 get_value(StructureSource self, ObjectKey a0) -> Object
14502 return _IMP_atom.StructureSource_get_value(self, *args)
14505 def set_value(self, *args):
14507 set_value(StructureSource self, FloatKey a0, IMP::Float a1)
14508 set_value(StructureSource self, IntKey a0, IMP::Int a1)
14509 set_value(StructureSource self, FloatsKey a0, IMP::Floats a1)
14510 set_value(StructureSource self, IntsKey a0, IMP::Ints a1)
14511 set_value(StructureSource self, StringKey a0, IMP::String a1)
14512 set_value(StructureSource self, ParticleIndexKey a0, Particle a1)
14513 set_value(StructureSource self, ObjectKey a0, Object a1)
14515 return _IMP_atom.StructureSource_set_value(self, *args)
14518 def remove_attribute(self, *args):
14520 remove_attribute(StructureSource self, FloatKey a0)
14521 remove_attribute(StructureSource self, IntKey a0)
14522 remove_attribute(StructureSource self, FloatsKey a0)
14523 remove_attribute(StructureSource self, IntsKey a0)
14524 remove_attribute(StructureSource self, StringKey a0)
14525 remove_attribute(StructureSource self, ParticleIndexKey a0)
14526 remove_attribute(StructureSource self, ObjectKey a0)
14528 return _IMP_atom.StructureSource_remove_attribute(self, *args)
14531 def has_attribute(self, *args):
14533 has_attribute(StructureSource self, FloatKey a0) -> bool
14534 has_attribute(StructureSource self, IntKey a0) -> bool
14535 has_attribute(StructureSource self, FloatsKey a0) -> bool
14536 has_attribute(StructureSource self, IntsKey a0) -> bool
14537 has_attribute(StructureSource self, StringKey a0) -> bool
14538 has_attribute(StructureSource self, ParticleIndexKey a0) -> bool
14539 has_attribute(StructureSource self, ObjectKey a0) -> bool
14541 return _IMP_atom.StructureSource_has_attribute(self, *args)
14544 def get_derivative(self, a0):
14545 """get_derivative(StructureSource self, FloatKey a0) -> double"""
14546 return _IMP_atom.StructureSource_get_derivative(self, a0)
14549 def get_name(self):
14550 """get_name(StructureSource self) -> std::string"""
14551 return _IMP_atom.StructureSource_get_name(self)
14554 def clear_caches(self):
14555 """clear_caches(StructureSource self)"""
14556 return _IMP_atom.StructureSource_clear_caches(self)
14559 def set_name(self, a0):
14560 """set_name(StructureSource self, std::string a0)"""
14561 return _IMP_atom.StructureSource_set_name(self, a0)
14565 """set_check_level(StructureSource self, IMP::CheckLevel a0)"""
14566 return _IMP_atom.StructureSource_set_check_level(self, a0)
14569 def add_to_derivative(self, a0, a1, a2):
14570 """add_to_derivative(StructureSource self, FloatKey a0, double a1, DerivativeAccumulator a2)"""
14571 return _IMP_atom.StructureSource_add_to_derivative(self, a0, a1, a2)
14574 def set_is_optimized(self, a0, a1):
14575 """set_is_optimized(StructureSource self, FloatKey a0, bool a1)"""
14576 return _IMP_atom.StructureSource_set_is_optimized(self, a0, a1)
14579 def get_is_optimized(self, a0):
14580 """get_is_optimized(StructureSource self, FloatKey a0) -> bool"""
14581 return _IMP_atom.StructureSource_get_is_optimized(self, a0)
14585 """get_check_level(StructureSource self) -> IMP::CheckLevel"""
14586 return _IMP_atom.StructureSource_get_check_level(self)
14589 def __eq__(self, *args):
14591 __eq__(StructureSource self, StructureSource o) -> bool
14592 __eq__(StructureSource self, Particle d) -> bool
14594 return _IMP_atom.StructureSource___eq__(self, *args)
14597 def __ne__(self, *args):
14599 __ne__(StructureSource self, StructureSource o) -> bool
14600 __ne__(StructureSource self, Particle d) -> bool
14602 return _IMP_atom.StructureSource___ne__(self, *args)
14605 def __le__(self, *args):
14607 __le__(StructureSource self, StructureSource o) -> bool
14608 __le__(StructureSource self, Particle d) -> bool
14610 return _IMP_atom.StructureSource___le__(self, *args)
14613 def __lt__(self, *args):
14615 __lt__(StructureSource self, StructureSource o) -> bool
14616 __lt__(StructureSource self, Particle d) -> bool
14618 return _IMP_atom.StructureSource___lt__(self, *args)
14621 def __ge__(self, *args):
14623 __ge__(StructureSource self, StructureSource o) -> bool
14624 __ge__(StructureSource self, Particle d) -> bool
14626 return _IMP_atom.StructureSource___ge__(self, *args)
14629 def __gt__(self, *args):
14631 __gt__(StructureSource self, StructureSource o) -> bool
14632 __gt__(StructureSource self, Particle d) -> bool
14634 return _IMP_atom.StructureSource___gt__(self, *args)
14637 def __hash__(self):
14638 """__hash__(StructureSource self) -> std::size_t"""
14639 return _IMP_atom.StructureSource___hash__(self)
14643 """__str__(StructureSource self) -> std::string"""
14644 return _IMP_atom.StructureSource___str__(self)
14647 def __repr__(self):
14648 """__repr__(StructureSource self) -> std::string"""
14649 return _IMP_atom.StructureSource___repr__(self)
14651 __swig_destroy__ = _IMP_atom.delete_StructureSource
14652 __del__ =
lambda self:
None
14653 StructureSource_swigregister = _IMP_atom.StructureSource_swigregister
14654 StructureSource_swigregister(StructureSource)
14656 def StructureSource_get_is_setup(*args):
14658 get_is_setup(Model m, ParticleIndex pi) -> bool
14659 StructureSource_get_is_setup(_ParticleAdaptor p) -> bool
14661 return _IMP_atom.StructureSource_get_is_setup(*args)
14663 def StructureSource_setup_particle(*args):
14665 setup_particle(Model m, ParticleIndex pi, std::string source_id, std::string source_chain_id) -> StructureSource
14666 StructureSource_setup_particle(_ParticleAdaptor decorator, std::string source_id, std::string source_chain_id) -> StructureSource
14668 return _IMP_atom.StructureSource_setup_particle(*args)
14671 def __lshift__(*args):
14673 __lshift__(_ostream out, Bonded n) -> _ostream
14674 __lshift__(_ostream out, Bond n) -> _ostream
14675 __lshift__(_ostream out, Hierarchy n) -> _ostream
14676 __lshift__(_ostream out, Angle n) -> _ostream
14677 __lshift__(_ostream out, Dihedral n) -> _ostream
14678 __lshift__(_ostream out, CenterOfMass n) -> _ostream
14679 __lshift__(_ostream out, Diffusion n) -> _ostream
14680 __lshift__(_ostream out, RigidBodyDiffusion n) -> _ostream
14681 __lshift__(_ostream out, TAMDParticle n) -> _ostream
14682 __lshift__(_ostream out, Chain n) -> _ostream
14683 __lshift__(_ostream out, Charged n) -> _ostream
14684 __lshift__(_ostream out, Domain n) -> _ostream
14685 __lshift__(_ostream out, LennardJones n) -> _ostream
14686 __lshift__(_ostream out, Fragment n) -> _ostream
14687 __lshift__(_ostream out, SecondaryStructureResidue n) -> _ostream
14688 __lshift__(_ostream out, Atom n) -> _ostream
14689 __lshift__(_ostream out, Residue n) -> _ostream
14690 __lshift__(_ostream out, Representation n) -> _ostream
14691 __lshift__(_ostream out, State n) -> _ostream
14692 __lshift__(_ostream out, Molecule n) -> _ostream
14693 __lshift__(_ostream out, Copy n) -> _ostream
14694 __lshift__(_ostream out, StructureSource n) -> _ostream
14696 return _IMP_atom.__lshift__(*args)
14698 """Proxy of C++ IMP::atom::HelixRestraint class"""
14699 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14701 def __init__(self, rs, ideal=True):
14703 __init__(IMP::atom::HelixRestraint self, IMP::atom::Residues rs, bool ideal=True) -> HelixRestraint
14704 __init__(IMP::atom::HelixRestraint self, IMP::atom::Residues rs) -> HelixRestraint
14706 this = _IMP_atom.new_HelixRestraint(rs, ideal)
14708 self.this.append(this)
14712 def get_number_of_bonds(self):
14713 """get_number_of_bonds(HelixRestraint self) -> int"""
14714 return _IMP_atom.HelixRestraint_get_number_of_bonds(self)
14717 def get_number_of_dihedrals(self):
14718 """get_number_of_dihedrals(HelixRestraint self) -> int"""
14719 return _IMP_atom.HelixRestraint_get_number_of_dihedrals(self)
14722 def do_get_inputs(self):
14723 """do_get_inputs(HelixRestraint self) -> IMP::ModelObjectsTemp"""
14724 return _IMP_atom.HelixRestraint_do_get_inputs(self)
14727 def get_version_info(self):
14728 """get_version_info(HelixRestraint self) -> VersionInfo"""
14729 return _IMP_atom.HelixRestraint_get_version_info(self)
14733 """__str__(HelixRestraint self) -> std::string"""
14734 return _IMP_atom.HelixRestraint___str__(self)
14737 def __repr__(self):
14738 """__repr__(HelixRestraint self) -> std::string"""
14739 return _IMP_atom.HelixRestraint___repr__(self)
14744 return _object_cast_to_HelixRestraint(o)
14746 HelixRestraint_swigregister = _IMP_atom.HelixRestraint_swigregister
14747 HelixRestraint_swigregister(HelixRestraint)
14751 """get_transformation_aligning_first_to_second(Selection s1, Selection s2) -> Transformation3D"""
14752 return _IMP_atom.get_transformation_aligning_first_to_second(s1, s2)
14756 show_molecular_hierarchy(Hierarchy h, _ostream out) -> _ostream
14757 show_molecular_hierarchy(Hierarchy h) -> _ostream
14759 return _IMP_atom.show_molecular_hierarchy(*args)
14760 class CHARMMBond(object):
14761 """Proxy of C++ IMP::atom::CHARMMConnection<(2)> class"""
14762 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14763 __repr__ = _swig_repr
14765 def __init__(self, atoms):
14766 """__init__(IMP::atom::CHARMMConnection<(2)> self, IMP::Strings const & atoms) -> CHARMMBond"""
14767 this = _IMP_atom.new_CHARMMBond(atoms)
14769 self.this.append(this)
14773 def get_endpoint(self, i):
14774 """get_endpoint(CHARMMBond self, unsigned int i) -> CHARMMBondEndpoint"""
14775 return _IMP_atom.CHARMMBond_get_endpoint(self, i)
14778 def get_contains_atom(self, name):
14779 """get_contains_atom(CHARMMBond self, std::string name) -> bool"""
14780 return _IMP_atom.CHARMMBond_get_contains_atom(self, name)
14783 def show(self, *args):
14785 show(CHARMMBond self, _ostream out)
14786 show(CHARMMBond self)
14788 return _IMP_atom.CHARMMBond_show(self, *args)
14790 __swig_destroy__ = _IMP_atom.delete_CHARMMBond
14791 __del__ =
lambda self:
None
14792 CHARMMBond_swigregister = _IMP_atom.CHARMMBond_swigregister
14793 CHARMMBond_swigregister(CHARMMBond)
14795 class CHARMMAngle(object):
14796 """Proxy of C++ IMP::atom::CHARMMConnection<(3)> class"""
14797 thisown = _swig_property(
lambda x: x.this.own(),
lambda x, v: x.this.own(v), doc=
'The membership flag')
14798 __repr__ = _swig_repr
14800 def __init__(self, atoms):
14801 """__init__(IMP::atom::CHARMMConnection<(3)> self, IMP::Strings const & atoms) -> CHARMMAngle"""
14802 this = _IMP_atom.new_CHARMMAngle(atoms)
14804 self.this.append(this)
14808 def get_endpoint(self, i):
14809 """get_endpoint(CHARMMAngle self, unsigned int i) -> CHARMMBondEndpoint"""
14810 return _IMP_atom.CHARMMAngle_get_endpoint(self, i)
14813 def get_contains_atom(self, name):
14814 """get_contains_atom(CHARMMAngle self, std::string name) -> bool"""
14815 return _IMP_atom.CHARMMAngle_get_contains_atom(self, name)
14818 def show(self, *args):
14820 show(CHARMMAngle self, _ostream out)
14821 show(CHARMMAngle self)
14823 return _IMP_atom.CHARMMAngle_show(self, *args)
14825 __swig_destroy__ = _IMP_atom.delete_CHARMMAngle
14826 __del__ =
lambda self:
None
14827 CHARMMAngle_swigregister = _IMP_atom.CHARMMAngle_swigregister
14828 CHARMMAngle_swigregister(CHARMMAngle)
14831 def _get_native_overlap_cpp(m1, m2, threshold):
14832 """_get_native_overlap_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m2, double threshold) -> double"""
14833 return _IMP_atom._get_native_overlap_cpp(m1, m2, threshold)
14835 def _get_drmsd_cpp(m0, m1):
14836 """_get_drmsd_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m0, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1) -> double"""
14837 return _IMP_atom._get_drmsd_cpp(m0, m1)
14839 def _get_drmsd_Q_cpp(m0, m1, threshold):
14840 """_get_drmsd_Q_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m0, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, double threshold) -> double"""
14841 return _IMP_atom._get_drmsd_Q_cpp(m0, m1, threshold)
14843 def _get_drms_cpp(m1, m2):
14844 """_get_drms_cpp(IMP::Vector< IMP::algebra::VectorD< 3 > > const & m1, IMP::Vector< IMP::algebra::VectorD< 3 > > const & m2) -> double"""
14845 return _IMP_atom._get_drms_cpp(m1, m2)
14847 def _get_rigid_bodies_drms_cpp(m1, m2, ranges):
14848 """_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"""
14849 return _IMP_atom._get_rigid_bodies_drms_cpp(m1, m2, ranges)
14852 va= [IMP.algebra.get_vector(x)
for x
in a]
14853 vb= [IMP.algebra.get_vector(x)
for x
in b]
14854 return _get_native_overlap_cpp(va, vb, d)
14857 va= [IMP.algebra.get_vector(x)
for x
in a]
14858 vb= [IMP.algebra.get_vector(x)
for x
in b]
14859 return _get_drmsd_cpp(va, vb)
14862 va= [IMP.algebra.get_vector(x)
for x
in a]
14863 vb= [IMP.algebra.get_vector(x)
for x
in b]
14864 return _get_drms_cpp(va, vb)
14867 va= [IMP.algebra.get_vector(x)
for x
in a]
14868 vb= [IMP.algebra.get_vector(x)
for x
in b]
14869 return _get_drmsd_Q_cpp(va, vb, t)
14872 va= [IMP.algebra.get_vector(x)
for x
in a]
14873 vb= [IMP.algebra.get_vector(x)
for x
in b]
14875 return _get_rigid_bodies_drms_cpp(va, vb, ranges)
14880 """get_module_version() -> std::string const"""
14881 return _IMP_atom.get_module_version()
14884 """get_example_path(std::string fname) -> std::string"""
14885 return _IMP_atom.get_example_path(fname)
14888 """get_data_path(std::string fname) -> std::string"""
14889 return _IMP_atom.get_data_path(fname)
14891 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"))
Add vdW radius from given force field.
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())
Add bonds using definitions from given force field 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.