cctbx.examples.space_subgroups module

Rough script, generating space-group subgroups including super cells. Shows the Universal Hermann-Mauguin Symbol (Zwart et al., 2008) for all subgroups.

LIMITATION of the current implementation: settings with fractional rotation matrix elements cannot be handled.

References

Grosse-Kunstleve (1999). Acta Cryst. A55, 383-395. Zwart et al. (2008). Acta Cryst. D64, 99-107. Section 2.1

cctbx.examples.space_subgroups.loop_over_super_cells(max_index, all_subgroups, subgroup)

cctbx.examples.space_subgroups.run(args)