polypy.utils

Util functions

polypy.utils.calculate_rcplvs(lv)

Convert cartesian lattice vectors to the fractional lattice vectors

Parameters:lv (array_like, optional) – Lattice vectors Returns:Reciprcocal lattice vectors lengths (array_like, optional): Cell lengths Return type:rcplvs (array_like, optional)

polypy.utils.cart_2_frac(coord, lengths, rcplvs)

Convert cartesian coordinates to the fractional coordinates

Parameters:

• coord (array_like, optional) – Cartesian coordinates
• lengths (array_like, optional) – Cell lengths
• rcplvs (array_like, optional) – Reciprcocal lattice vectors

Returns:

Reciprcocal coordinates

Return type:

coords (array_like, optional)

polypy.utils.pbc(rnew, rold)

Periodic boundary conditions for an msd calculation

Parameters:

• rnew (float, optional) – New atomic position
• rold (float, optional) – Previous atomic position

Returns:

Has the atom cross a PBC? rnew (float, optional): New position

Return type:

cross (bool, optional)