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@@ 1025-1037 (lines=13) @@
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| 1022 |
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remove_sites.extend((i for i, n in enumerate(asym_types) if n == 1)) |
| 1023 |
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| 1024 |
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# Remove atoms with fractional occupancy or raise ParseError |
| 1025 |
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if disorder != 'all_sites': |
| 1026 |
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for i, dis in enumerate(has_disorder): |
| 1027 |
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if i in remove_sites: |
| 1028 |
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continue |
| 1029 |
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if dis: |
| 1030 |
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if disorder == 'skip': |
| 1031 |
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raise ParseError( |
| 1032 |
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f'{block.header} has disorder, pass ' |
| 1033 |
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"disorder='ordered_sites' or 'all_sites' to " |
| 1034 |
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'remove/ignore disorder' |
| 1035 |
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) |
| 1036 |
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elif disorder == 'ordered_sites': |
| 1037 |
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remove_sites.append(i) |
| 1038 |
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| 1039 |
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# Asymmetric unit |
| 1040 |
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asym_unit = [c for i, c in enumerate(asym_unit) if i not in remove_sites] |
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@@ 763-775 (lines=13) @@
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| 760 |
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remove_sites.extend(i for i, num in enumerate(asym_types) if num == 1) |
| 761 |
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| 762 |
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# Remove atoms with fractional occupancy or raise ParseError |
| 763 |
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if disorder != 'all_sites': |
| 764 |
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for i, dis in enumerate(has_disorder): |
| 765 |
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if i in remove_sites: |
| 766 |
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continue |
| 767 |
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if dis: |
| 768 |
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if disorder == 'skip': |
| 769 |
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raise ParseError( |
| 770 |
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f'{block.name} has disorder, pass ' |
| 771 |
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"disorder='ordered_sites' or 'all_sites' to " |
| 772 |
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'remove/ignore disorder' |
| 773 |
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) |
| 774 |
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elif disorder == 'ordered_sites': |
| 775 |
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remove_sites.append(i) |
| 776 |
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|
| 777 |
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# Asymmetric unit |
| 778 |
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asym_unit = [c for i, c in enumerate(asym_unit) if i not in remove_sites] |