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:
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).

SymmetryOperation#

SymmetryOperation manages symmetry operation.

class SymmetryOperation(so_tag, crystal)[source]#

Bases: object

initialize the class.

Parameters:

  • so_tag (TagSymmetryOperation or str) -- symmetry-operation tag.

  • crystal (str) -- crystal type, (triclinic/monoclinic/orthorhombic/tetragonal/trigonal/hexagonal/cubic).

m_axial#

space group).

Type:

symmetry-operation matices for axial vector, (3x3

Type:

point group) or (4x4

m_polar#

space group).

Type:

symmetry-operation matices for polar vector, (3x3

Type:

point group) or (4x4

tag#

symmetry-operation tag.

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