dwiddo /
average-minimum-distance
| @@ 718-730 (lines=13) @@ | ||
| 715 | ||
| 716 | # Atomic types |
|
| 717 | asym_symbols = block._get_any(_CIF_TAGS['atom_symbol']) |
|
| 718 | if asym_symbols is None: |
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| 719 | warnings.warn('missing atomic types will be labelled 0') |
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| 720 | asym_types = [0] * len(asym_unit) |
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| 721 | else: |
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| 722 | asym_types = [] |
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| 723 | for label in asym_symbols: |
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| 724 | if label in ('.', '?'): |
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| 725 | warnings.warn('missing atomic types will be labelled 0') |
|
| 726 | num = 0 |
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| 727 | else: |
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| 728 | sym = re.search(r'([A-Z][a-z]?)', label).group(0) |
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| 729 | num = _ATOMIC_NUMBERS[sym] |
|
| 730 | asym_types.append(num) |
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| 731 | ||
| 732 | # Find where sites have disorder if necassary |
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| 733 | has_disorder = [] |
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| @@ 975-985 (lines=11) @@ | ||
| 972 | # Atomic types |
|
| 973 | for tag in _CIF_TAGS['atom_symbol']: |
|
| 974 | asym_symbols = odict.get(tag) |
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| 975 | if asym_symbols is not None: |
|
| 976 | asym_types = [] |
|
| 977 | for label in asym_symbols: |
|
| 978 | if label in ('.', '?'): |
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| 979 | warnings.warn('missing atomic types will be labelled 0') |
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| 980 | num = 0 |
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| 981 | else: |
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| 982 | sym = re.search(r'([A-Z][a-z]?)', label).group(0) |
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| 983 | num = _ATOMIC_NUMBERS[sym] |
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| 984 | asym_types.append(num) |
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| 985 | break |
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| 986 | else: |
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| 987 | warnings.warn('missing atomic types will be labelled 0') |
|
| 988 | asym_types = [0] * len(asym_unit) |
|
