本文整理汇总了Python中pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_pointgroup方法的典型用法代码示例。如果您正苦于以下问题：Python SpacegroupAnalyzer.get_pointgroup方法的具体用法？Python SpacegroupAnalyzer.get_pointgroup怎么用？Python SpacegroupAnalyzer.get_pointgroup使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类pymatgen.symmetry.analyzer.SpacegroupAnalyzer的用法示例。
在下文中一共展示了SpacegroupAnalyzer.get_pointgroup方法的1个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: unique_symmetry_operations_as_vectors_from_structure
# 需要导入模块: from pymatgen.symmetry.analyzer import SpacegroupAnalyzer [as 别名]
# 或者: from pymatgen.symmetry.analyzer.SpacegroupAnalyzer import get_pointgroup [as 别名]
def unique_symmetry_operations_as_vectors_from_structure( structure, verbose=False, subset=None, atol=1e-5 ):
"""
Uses `pymatgen`_ symmetry analysis to find the minimum complete set of symmetry operations for the space group of a structure.
Args:
structure (pymatgen ``Structure``): structure to be analysed.
subset (Optional [list]): list of atom indices to be used for generating the symmetry operations.
atol (Optional [float]): tolerance factor for the ``pymatgen`` `coordinate mapping`_ under each symmetry operation.
Returns:
(list[list]): a list of lists, containing the symmetry operations as vector mappings.
.. _pymatgen:
http://pymatgen.org
.. _coordinate mapping:
http://pymatgen.org/pymatgen.util.coord_utils.html#pymatgen.util.coord_utils.coord_list_mapping_pbc
"""
if isinstance( structure, Structure ):
instantiate_structure = partial( Structure, lattice=structure.lattice, coords_are_cartesian=True )
coord_mapping = structure_cartesian_coordinates_mapping
mapping_list = structure_mapping_list
symmetry_analyzer = SpacegroupAnalyzer( structure )
if verbose:
print( "The space group for this structure is {}".format( symmetry_analyzer.get_space_group_symbol()) )
elif isinstance( structure, Molecule ):
instantiate_structure = Molecule
coord_mapping = molecule_cartesian_coordinates_mapping
mapping_list = molecule_mapping_list
symmetry_analyzer = PointGroupAnalyzer( structure, tolerance=atol )
if verbose:
print( "The point group for this structure is {}".format( symmetry_analyzer.get_pointgroup()) )
else:
raise ValueError( 'structure argument should be a Structure or Molecule object' )
symmetry_operations = symmetry_analyzer.get_symmetry_operations()
mappings = []
if subset:
species_subset = [ spec for i,spec in enumerate( structure.species ) if i in subset ]
cart_coords_subset = [ coord for i, coord in enumerate( structure.cart_coords ) if i in subset ]
mapping_structure = instantiate_structure( species=species_subset, coords=cart_coords_subset )
else:
mapping_structure = structure
for symmop in symmetry_operations:
cart_coords = coord_mapping( mapping_structure, symmop )
new_structure = instantiate_structure( species=mapping_structure.species, coords=cart_coords )
new_mapping = [ x+1 for x in list( mapping_list( new_structure, mapping_structure, atol ) ) ]
if new_mapping not in mappings:
mappings.append( new_mapping )
return mappings