@@ 966-978 (lines=13) @@ | ||
963 | remove_sites.extend((i for i, n in enumerate(asym_types) if n == 1)) |
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964 | ||
965 | # Remove atoms with fractional occupancy or raise ParseError |
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966 | if disorder != 'all_sites': |
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967 | for i, dis in enumerate(has_disorder): |
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968 | if i in remove_sites: |
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969 | continue |
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970 | if dis: |
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971 | if disorder == 'skip': |
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972 | raise ParseError( |
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973 | f'{block.header} has disorder, pass ' |
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974 | "disorder='ordered_sites' or 'all_sites' to " |
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975 | 'remove/ignore disorder' |
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976 | ) |
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977 | elif disorder == 'ordered_sites': |
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978 | remove_sites.append(i) |
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979 | ||
980 | # Asymmetric unit |
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981 | asym_unit = [c for i, c in enumerate(asym_unit) if i not in remove_sites] |
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@@ 772-784 (lines=13) @@ | ||
769 | remove_sites.extend(i for i, num in enumerate(asym_types) if num == 1) |
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770 | ||
771 | # Remove atoms with fractional occupancy or raise ParseError |
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772 | if disorder != 'all_sites': |
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773 | for i, dis in enumerate(has_disorder): |
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774 | if i in remove_sites: |
|
775 | continue |
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776 | if dis: |
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777 | if disorder == 'skip': |
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778 | raise ParseError( |
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779 | f'{block.name} has disorder, pass ' |
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780 | "disorder='ordered_sites' or 'all_sites' to " |
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781 | 'remove/ignore disorder' |
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782 | ) |
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783 | elif disorder == 'ordered_sites': |
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784 | remove_sites.append(i) |
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785 | ||
786 | # Asymmetric unit |
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787 | asym_unit = [c for i, c in enumerate(asym_unit) if i not in remove_sites] |