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@@ 971-983 (lines=13) @@
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| 968 |
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remove_sites.extend((i for i, n in enumerate(asym_types) if n == 1)) |
| 969 |
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| 970 |
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# Remove atoms with fractional occupancy or raise ParseError |
| 971 |
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if disorder != 'all_sites': |
| 972 |
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for i, dis in enumerate(has_disorder): |
| 973 |
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if i in remove_sites: |
| 974 |
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continue |
| 975 |
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if dis: |
| 976 |
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if disorder == 'skip': |
| 977 |
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raise ParseError( |
| 978 |
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f'{block.header} has disorder, pass ' |
| 979 |
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"disorder='ordered_sites' or 'all_sites' to " |
| 980 |
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'remove/ignore disorder' |
| 981 |
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) |
| 982 |
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elif disorder == 'ordered_sites': |
| 983 |
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remove_sites.append(i) |
| 984 |
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| 985 |
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# Asymmetric unit |
| 986 |
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asym_unit = [c for i, c in enumerate(asym_unit) if i not in remove_sites] |
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@@ 785-797 (lines=13) @@
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| 782 |
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remove_sites.extend(i for i, num in enumerate(asym_types) if num == 1) |
| 783 |
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| 784 |
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# Remove atoms with fractional occupancy or raise ParseError |
| 785 |
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if disorder != 'all_sites': |
| 786 |
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for i, dis in enumerate(has_disorder): |
| 787 |
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if i in remove_sites: |
| 788 |
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continue |
| 789 |
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if dis: |
| 790 |
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if disorder == 'skip': |
| 791 |
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raise ParseError( |
| 792 |
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f'{block.name} has disorder, pass ' |
| 793 |
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"disorder='ordered_sites' or 'all_sites' to " |
| 794 |
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'remove/ignore disorder' |
| 795 |
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) |
| 796 |
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elif disorder == 'ordered_sites': |
| 797 |
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remove_sites.append(i) |
| 798 |
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|
| 799 |
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# Asymmetric unit |
| 800 |
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asym_unit = [c for i, c in enumerate(asym_unit) if i not in remove_sites] |