@@ 969-981 (lines=13) @@ | ||
966 | remove_sites.extend((i for i, n in enumerate(asym_types) if n == 1)) |
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967 | ||
968 | # Remove atoms with fractional occupancy or raise ParseError |
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969 | if disorder != 'all_sites': |
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970 | for i, dis in enumerate(has_disorder): |
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971 | if i in remove_sites: |
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972 | continue |
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973 | if dis: |
|
974 | if disorder == 'skip': |
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975 | raise ParseError( |
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976 | f'{block.header} has disorder, pass ' |
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977 | "disorder='ordered_sites' or 'all_sites' to " |
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978 | 'remove/ignore disorder' |
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979 | ) |
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980 | elif disorder == 'ordered_sites': |
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981 | remove_sites.append(i) |
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982 | ||
983 | # Asymmetric unit |
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984 | asym_unit = [c for i, c in enumerate(asym_unit) if i not in remove_sites] |
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@@ 775-787 (lines=13) @@ | ||
772 | remove_sites.extend(i for i, num in enumerate(asym_types) if num == 1) |
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773 | ||
774 | # Remove atoms with fractional occupancy or raise ParseError |
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775 | if disorder != 'all_sites': |
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776 | for i, dis in enumerate(has_disorder): |
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777 | if i in remove_sites: |
|
778 | continue |
|
779 | if dis: |
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780 | if disorder == 'skip': |
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781 | raise ParseError( |
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782 | f'{block.name} has disorder, pass ' |
|
783 | "disorder='ordered_sites' or 'all_sites' to " |
|
784 | 'remove/ignore disorder' |
|
785 | ) |
|
786 | elif disorder == 'ordered_sites': |
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787 | remove_sites.append(i) |
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788 | ||
789 | # Asymmetric unit |
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790 | asym_unit = [c for i, c in enumerate(asym_unit) if i not in remove_sites] |