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@@ 786-796 (lines=11) @@
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| 783 |
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if remove_hydrogens: |
| 784 |
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remove_sites.extend((i for i, num in enumerate(asym_types) if num == 1)) |
| 785 |
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| 786 |
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if disorder != 'all_sites': |
| 787 |
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for i, dis in enumerate(has_disorder): |
| 788 |
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if i in remove_sites: |
| 789 |
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continue |
| 790 |
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if dis: |
| 791 |
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if disorder == 'skip': |
| 792 |
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msg = f"{block.header} has disorder, pass disorder='ordered_sites' " \ |
| 793 |
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"or 'all_sites' to remove/ignore disorder" |
| 794 |
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raise ParseError(msg) |
| 795 |
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elif disorder == 'ordered_sites': |
| 796 |
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remove_sites.append(i) |
| 797 |
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| 798 |
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asym_unit = [xyz for i, xyz in enumerate(asym_unit) if i not in remove_sites] |
| 799 |
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asym_types = [t for i, t in enumerate(asym_types) if i not in remove_sites] |
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@@ 555-565 (lines=11) @@
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| 552 |
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remove_sites.extend(i for i, num in enumerate(asym_types) if num == 1) |
| 553 |
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| 554 |
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# remove atoms with fractional occupancy or raise ParseError |
| 555 |
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if disorder != 'all_sites': |
| 556 |
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for i, dis in enumerate(has_disorder): |
| 557 |
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if i in remove_sites: |
| 558 |
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continue |
| 559 |
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if dis: |
| 560 |
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if disorder == 'skip': |
| 561 |
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msg = f"{block.name} has disorder, pass disorder='ordered_sites' " \ |
| 562 |
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"or 'all_sites' to remove/ignore disorder" |
| 563 |
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raise ParseError(msg) |
| 564 |
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elif disorder == 'ordered_sites': |
| 565 |
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remove_sites.append(i) |
| 566 |
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| 567 |
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asym_unit = [xyz for i, xyz in enumerate(asym_unit) if i not in remove_sites] |
| 568 |
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asym_types = [t for i, t in enumerate(asym_types) if i not in remove_sites] |