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@@ 778-788 (lines=11) @@
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| 775 |
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remove_sites.extend((i for i, num in enumerate(asym_types) if num == 1)) |
| 776 |
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| 777 |
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# Remove atoms with fractional occupancy or raise ParseError |
| 778 |
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if disorder != 'all_sites': |
| 779 |
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for i, dis in enumerate(has_disorder): |
| 780 |
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if i in remove_sites: |
| 781 |
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continue |
| 782 |
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if dis: |
| 783 |
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if disorder == 'skip': |
| 784 |
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msg = f"{block.header} has disorder, pass " \ |
| 785 |
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"disorder='ordered_sites' or 'all_sites' to " \ |
| 786 |
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"remove/ignore disorder" |
| 787 |
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raise ParseError(msg) |
| 788 |
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elif disorder == 'ordered_sites': |
| 789 |
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remove_sites.append(i) |
| 790 |
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| 791 |
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# Asymmetric unit |
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@@ 534-544 (lines=11) @@
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| 531 |
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remove_sites.extend(i for i, num in enumerate(asym_types) if num == 1) |
| 532 |
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| 533 |
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# Remove atoms with fractional occupancy or raise ParseError |
| 534 |
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if disorder != 'all_sites': |
| 535 |
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for i, dis in enumerate(has_disorder): |
| 536 |
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if i in remove_sites: |
| 537 |
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continue |
| 538 |
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if dis: |
| 539 |
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if disorder == 'skip': |
| 540 |
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msg = f"{block.name} has disorder, pass " \ |
| 541 |
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"disorder='ordered_sites'or 'all_sites' to " \ |
| 542 |
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"remove/ignore disorder" |
| 543 |
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raise ParseError(msg) |
| 544 |
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elif disorder == 'ordered_sites': |
| 545 |
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remove_sites.append(i) |
| 546 |
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| 547 |
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# Asymmetric unit |