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@@ 806-816 (lines=11) @@
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| 803 |
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if remove_hydrogens: |
| 804 |
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remove_sites.extend((i for i, num in enumerate(asym_types) if num == 1)) |
| 805 |
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| 806 |
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if disorder != 'all_sites': |
| 807 |
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for i, dis in enumerate(has_disorder): |
| 808 |
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if i in remove_sites: |
| 809 |
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continue |
| 810 |
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if dis: |
| 811 |
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if disorder == 'skip': |
| 812 |
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msg = f"{block.header} has disorder, pass " \ |
| 813 |
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"disorder='ordered_sites' or 'all_sites' to " \ |
| 814 |
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"remove/ignore disorder" |
| 815 |
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raise ParseError(msg) |
| 816 |
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elif disorder == 'ordered_sites': |
| 817 |
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remove_sites.append(i) |
| 818 |
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| 819 |
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asym_unit = [xyz for i, xyz in enumerate(asym_unit) if i not in remove_sites] |
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@@ 568-578 (lines=11) @@
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| 565 |
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remove_sites.extend(i for i, num in enumerate(asym_types) if num == 1) |
| 566 |
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| 567 |
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# remove atoms with fractional occupancy or raise ParseError |
| 568 |
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if disorder != 'all_sites': |
| 569 |
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for i, dis in enumerate(has_disorder): |
| 570 |
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if i in remove_sites: |
| 571 |
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continue |
| 572 |
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if dis: |
| 573 |
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if disorder == 'skip': |
| 574 |
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msg = f"{block.name} has disorder, pass " \ |
| 575 |
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"disorder='ordered_sites'or 'all_sites' to " \ |
| 576 |
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"remove/ignore disorder" |
| 577 |
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raise ParseError(msg) |
| 578 |
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elif disorder == 'ordered_sites': |
| 579 |
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remove_sites.append(i) |
| 580 |
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| 581 |
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asym_unit = [xyz for i, xyz in enumerate(asym_unit) if i not in remove_sites] |