|
@@ 1022-1034 (lines=13) @@
|
| 1019 |
|
remove_sites.extend((i for i, n in enumerate(asym_types) if n == 1)) |
| 1020 |
|
|
| 1021 |
|
# Remove atoms with fractional occupancy or raise ParseError |
| 1022 |
|
if disorder != 'all_sites': |
| 1023 |
|
for i, dis in enumerate(has_disorder): |
| 1024 |
|
if i in remove_sites: |
| 1025 |
|
continue |
| 1026 |
|
if dis: |
| 1027 |
|
if disorder == 'skip': |
| 1028 |
|
raise ParseError( |
| 1029 |
|
f'{block.header} has disorder, pass ' |
| 1030 |
|
"disorder='ordered_sites' or 'all_sites' to " |
| 1031 |
|
'remove/ignore disorder' |
| 1032 |
|
) |
| 1033 |
|
elif disorder == 'ordered_sites': |
| 1034 |
|
remove_sites.append(i) |
| 1035 |
|
|
| 1036 |
|
# Asymmetric unit |
| 1037 |
|
asym_unit = [c for i, c in enumerate(asym_unit) if i not in remove_sites] |
|
@@ 824-836 (lines=13) @@
|
| 821 |
|
remove_sites.extend(i for i, num in enumerate(asym_types) if num == 1) |
| 822 |
|
|
| 823 |
|
# Remove atoms with fractional occupancy or raise ParseError |
| 824 |
|
if disorder != 'all_sites': |
| 825 |
|
for i, dis in enumerate(has_disorder): |
| 826 |
|
if i in remove_sites: |
| 827 |
|
continue |
| 828 |
|
if dis: |
| 829 |
|
if disorder == 'skip': |
| 830 |
|
raise ParseError( |
| 831 |
|
f'{block.name} has disorder, pass ' |
| 832 |
|
"disorder='ordered_sites' or 'all_sites' to " |
| 833 |
|
'remove/ignore disorder' |
| 834 |
|
) |
| 835 |
|
elif disorder == 'ordered_sites': |
| 836 |
|
remove_sites.append(i) |
| 837 |
|
|
| 838 |
|
# Asymmetric unit |
| 839 |
|
asym_unit = [c for i, c in enumerate(asym_unit) if i not in remove_sites] |