pwtools.crys.Trajectory.get_order¶
- Trajectory.get_order()¶
Dict which maps
symbols_unique
to numbers, starting at 1.{'Al': 1, 'N':2, 'O': 3, 'Si': 4}
forsymbols=['Al']*5 + ['N']*5 + ['O']*10 + ['Si']*20
. Can be used in mapping a atom “type” number to a symbol (e.g. in LAMMPS).