@@ 1022-1034 (lines=13) @@ | ||
1019 | remove_sites.extend((i for i, n in enumerate(asym_types) if n == 1)) |
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1020 | ||
1021 | # Remove atoms with fractional occupancy or raise ParseError |
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1022 | if disorder != 'all_sites': |
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1023 | for i, dis in enumerate(has_disorder): |
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1024 | if i in remove_sites: |
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1025 | continue |
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1026 | if dis: |
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1027 | if disorder == 'skip': |
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1028 | raise ParseError( |
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1029 | f'{block.header} has disorder, pass ' |
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1030 | "disorder='ordered_sites' or 'all_sites' to " |
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1031 | 'remove/ignore disorder' |
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1032 | ) |
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1033 | elif disorder == 'ordered_sites': |
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1034 | remove_sites.append(i) |
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1035 | ||
1036 | # Asymmetric unit |
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1037 | asym_unit = [c for i, c in enumerate(asym_unit) if i not in remove_sites] |
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@@ 824-836 (lines=13) @@ | ||
821 | remove_sites.extend(i for i, num in enumerate(asym_types) if num == 1) |
|
822 | ||
823 | # Remove atoms with fractional occupancy or raise ParseError |
|
824 | if disorder != 'all_sites': |
|
825 | for i, dis in enumerate(has_disorder): |
|
826 | if i in remove_sites: |
|
827 | continue |
|
828 | if dis: |
|
829 | if disorder == 'skip': |
|
830 | raise ParseError( |
|
831 | f'{block.name} has disorder, pass ' |
|
832 | "disorder='ordered_sites' or 'all_sites' to " |
|
833 | 'remove/ignore disorder' |
|
834 | ) |
|
835 | elif disorder == 'ordered_sites': |
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836 | remove_sites.append(i) |
|
837 | ||
838 | # Asymmetric unit |
|
839 | asym_unit = [c for i, c in enumerate(asym_unit) if i not in remove_sites] |