Symmetry operations

Symmetry operations#

Utilities for symmetry operations.

SymmetryOperationG#

SymmetryOperationG manages point/space-group symmetry operations.

class SymmetryOperationG(g_tag)[source]#

Bases: dict

initialize the class.

Parameters:: g_tag (TagGroup or str) -- tag of point/space group.

inverse(i)[source]#

inverse of symmetry operation (point group only).

Parameters:: i (TagSymmetryOperation) -- symmetry operation.
Returns:: inverse of symmetry operation.
Return type:: TagSymmetryOperation

mat(axial=False, cc_only=False, primitive=False, cartesian=False)[source]#

matrix for symmetry operatoins.

Parameters:

axial (bool, optional) -- matrix for axial vector ?
cc_only (bool, optional) -- conjugacy-class operations only ?
primitive (bool, optional) -- for primitive cell ? (space group only)
cartesian (bool, optional) -- in cartesian coordinate ?

Returns:

list of operations (3x3: point group) or (4x4: space group), [NSArray].

Return type:

list

product(i, j)[source]#

product of symmetry operations (point group only).

Parameters:

i (TagSymmetryOperation) -- symmetry operation (left).
j (TagSymmetryOperation) -- symmetry operation (right).

Returns:

product of symmetry operations.

Return type:

TagSymmetryOperation

cc#: symmetry operations categorized by conjugacy class.

cc1#: representative symmetry operations in conjugacy class.

cc_num#: the number of symmetry operations in conjugacy class.

crystal#: crystal type, (triclinic/monoclinic/orthorhombic/tetragonal/trigonal/hexagonal/cubic).

full#: all symmetry operations.

gen#: generators.

lattice#: lattice type, (A/B/C/P/I/F/R/null).

property plus_set#

additional partial translation vectors in space group.

Returns:: translation vectors.
Return type:: NSArray

tag#: point-group tag.

translation#: partial translation vectors (reduced coordinate).