httk.io.cif.symops_utils

Functions

compose_ops_with_centerings(ops, centerings)

Compose symmetry operations with centering translations.

Module Contents

httk.io.cif.symops_utils.compose_ops_with_centerings(ops, centerings)

Compose symmetry operations with centering translations.

ops is a list of (R, t, time_flag) operations and centerings is a list of (c, time_c) where c is a 3-vector fractional translation and time_c is 0 or 1 (0 means no time reversal). Returns a new list of (R, t', time') where t' = t + c and time' = (time_flag + time_c) % 2.