@@ 985-997 (lines=13) @@ | ||
982 | remove_sites.extend((i for i, n in enumerate(asym_types) if n == 1)) |
|
983 | ||
984 | # Remove atoms with fractional occupancy or raise ParseError |
|
985 | if disorder != 'all_sites': |
|
986 | for i, dis in enumerate(has_disorder): |
|
987 | if i in remove_sites: |
|
988 | continue |
|
989 | if dis: |
|
990 | if disorder == 'skip': |
|
991 | raise ParseError( |
|
992 | f'{block.header} has disorder, pass ' |
|
993 | "disorder='ordered_sites' or 'all_sites' to " |
|
994 | 'remove/ignore disorder' |
|
995 | ) |
|
996 | elif disorder == 'ordered_sites': |
|
997 | remove_sites.append(i) |
|
998 | ||
999 | # Asymmetric unit |
|
1000 | asym_unit = [c for i, c in enumerate(asym_unit) if i not in remove_sites] |
|
@@ 792-804 (lines=13) @@ | ||
789 | remove_sites.extend(i for i, num in enumerate(asym_types) if num == 1) |
|
790 | ||
791 | # Remove atoms with fractional occupancy or raise ParseError |
|
792 | if disorder != 'all_sites': |
|
793 | for i, dis in enumerate(has_disorder): |
|
794 | if i in remove_sites: |
|
795 | continue |
|
796 | if dis: |
|
797 | if disorder == 'skip': |
|
798 | raise ParseError( |
|
799 | f'{block.name} has disorder, pass ' |
|
800 | "disorder='ordered_sites' or 'all_sites' to " |
|
801 | 'remove/ignore disorder' |
|
802 | ) |
|
803 | elif disorder == 'ordered_sites': |
|
804 | remove_sites.append(i) |
|
805 | ||
806 | # Asymmetric unit |
|
807 | asym_unit = [c for i, c in enumerate(asym_unit) if i not in remove_sites] |