pymatgen.symmetry.settings module

class JonesFaithfulTransformation(P, p)[source]

Bases: object

Transform between settings using matrix P and origin shift vector p, using same notation as reference.

Should initialize using from_transformation_string in Jones faithful notation, given by a string specifying both a transformation matrix and an origin shift, with parts delimited by a semi-colon. Best shown by example:

  • a,b,c;0,0,0 is the identity (no change)
  • -b+c,a+c,-a+b+c;0,0,0 is R3:r to R3:h (rhombohedral to hexagonal setting)
  • a,b,c;-1/4,-1/4,-1/4 is Pnnn:1 to Pnnn:2 (change in origin choice)
  • b,c,a;-1/2,-1/2,-1/2 is Bbab:1 to Ccca:2 (change settin and origin)

Can transform points (coords), lattices and symmetry operations.

Used for transforming magnetic space groups since these are commonly used in multiple settings, due to needing to transform between magnetic and non-magnetic settings.

See: International Tables for Crystallography (2016). Vol. A, Chapter 1.5, pp. 75–106.

P

return – transformation matri

classmethod from_origin_shift(origin_shift='0, 0, 0')[source]
classmethod from_transformation_string(transformation_string='a, b, c;0, 0, 0')[source]

Construct SpaceGroupTransformation from its transformation string. :param P: matrix :param p: origin shift vector :return:

inverse

return – JonesFaithfulTransformation

p

return – translation vector

static parse_transformation_string(transformation_string='a, b, c;0, 0, 0')[source]
transform_coords(coords)[source]

Takes a list of co-ordinates and transforms them. :param coords: List of coords :return:

transform_lattice(lattice)[source]

Takes a Lattice object and transforms it. :param lattice: Lattice :return:

transform_symmop(symmop)[source]

Takes a symmetry operation and transforms it. :param symmop: SymmOp or MagSymmOp :return:

transformation_string

return – transformation string