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@@ 985-997 (lines=13) @@
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| 982 |
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remove_sites.extend((i for i, n in enumerate(asym_types) if n == 1)) |
| 983 |
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| 984 |
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# Remove atoms with fractional occupancy or raise ParseError |
| 985 |
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if disorder != 'all_sites': |
| 986 |
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for i, dis in enumerate(has_disorder): |
| 987 |
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if i in remove_sites: |
| 988 |
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continue |
| 989 |
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if dis: |
| 990 |
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if disorder == 'skip': |
| 991 |
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raise ParseError( |
| 992 |
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f'{block.header} has disorder, pass ' |
| 993 |
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"disorder='ordered_sites' or 'all_sites' to " |
| 994 |
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'remove/ignore disorder' |
| 995 |
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) |
| 996 |
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elif disorder == 'ordered_sites': |
| 997 |
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remove_sites.append(i) |
| 998 |
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| 999 |
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# Asymmetric unit |
| 1000 |
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asym_unit = [c for i, c in enumerate(asym_unit) if i not in remove_sites] |
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@@ 792-804 (lines=13) @@
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| 789 |
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remove_sites.extend(i for i, num in enumerate(asym_types) if num == 1) |
| 790 |
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| 791 |
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# Remove atoms with fractional occupancy or raise ParseError |
| 792 |
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if disorder != 'all_sites': |
| 793 |
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for i, dis in enumerate(has_disorder): |
| 794 |
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if i in remove_sites: |
| 795 |
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continue |
| 796 |
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if dis: |
| 797 |
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if disorder == 'skip': |
| 798 |
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raise ParseError( |
| 799 |
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f'{block.name} has disorder, pass ' |
| 800 |
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"disorder='ordered_sites' or 'all_sites' to " |
| 801 |
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'remove/ignore disorder' |
| 802 |
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) |
| 803 |
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elif disorder == 'ordered_sites': |
| 804 |
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remove_sites.append(i) |
| 805 |
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| 806 |
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# Asymmetric unit |
| 807 |
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asym_unit = [c for i, c in enumerate(asym_unit) if i not in remove_sites] |