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@@ 825-836 (lines=12) @@
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| 822 |
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remove_sites.extend((i for i, n in enumerate(asym_types) if n == 1)) |
| 823 |
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| 824 |
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# Remove atoms with fractional occupancy or raise ParseError |
| 825 |
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if disorder != 'all_sites': |
| 826 |
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for i, dis in enumerate(has_disorder): |
| 827 |
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if i in remove_sites: |
| 828 |
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continue |
| 829 |
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if dis: |
| 830 |
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if disorder == 'skip': |
| 831 |
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msg = f"{block.header} has disorder, pass " \ |
| 832 |
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"disorder='ordered_sites' or 'all_sites' to " \ |
| 833 |
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"remove/ignore disorder" |
| 834 |
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raise ParseError(msg) |
| 835 |
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elif disorder == 'ordered_sites': |
| 836 |
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remove_sites.append(i) |
| 837 |
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| 838 |
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# Asymmetric unit |
| 839 |
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asym_unit = [c for i, c in enumerate(asym_unit) if i not in remove_sites] |
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@@ 565-576 (lines=12) @@
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| 562 |
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remove_sites.extend(i for i, num in enumerate(asym_types) if num == 1) |
| 563 |
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| 564 |
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# Remove atoms with fractional occupancy or raise ParseError |
| 565 |
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if disorder != 'all_sites': |
| 566 |
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for i, dis in enumerate(has_disorder): |
| 567 |
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if i in remove_sites: |
| 568 |
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continue |
| 569 |
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if dis: |
| 570 |
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if disorder == 'skip': |
| 571 |
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msg = f"{block.name} has disorder, pass " \ |
| 572 |
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"disorder='ordered_sites'or 'all_sites' to " \ |
| 573 |
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"remove/ignore disorder" |
| 574 |
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raise ParseError(msg) |
| 575 |
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elif disorder == 'ordered_sites': |
| 576 |
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remove_sites.append(i) |
| 577 |
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| 578 |
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# Asymmetric unit |
| 579 |
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asym_unit = [c for i, c in enumerate(asym_unit) if i not in remove_sites] |