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74 saving a multi cif more than one time problem #75

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Sep 24, 2023
Merged

74 saving a multi cif more than one time problem #75

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1ff1b76
Fixes saving of multi-CIF
dkratzert Sep 24, 2023
51c6123
Update description.rst
dkratzert Sep 24, 2023
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3 changes: 2 additions & 1 deletion docs/description.rst
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Expand Up @@ -74,7 +74,8 @@ Some CIF writing programs still use the 'global\_' keyword. You may circumvent t

Since version 99, FinalCif supports multi-CIFs, so CIF files with multiple 'data\_' blocks can be
opened and edited. Please note that auto-filling of missing values is disabled in multi-CIF mode.
Some other minor details my not function as in single-CIF mode.
Some other functions, such as renaming a data block, do not work in multi-CIF mode. It is advisable
to complete each CIF before creating a multi-CIF.


.. figure:: pics/multi_cif.png
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3 changes: 2 additions & 1 deletion finalcif/appwindow.py
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Expand Up @@ -1208,7 +1208,8 @@ def save_current_cif_file(self) -> Union[bool, None]:
if not self.cif:
# No file is opened
return None
self.cif.rename_data_name(''.join(self.ui.datanameComboBox.currentText().split(' ')))
if not self.cif.is_multi_cif:
self.cif.rename_data_name(''.join(self.ui.datanameComboBox.currentText().split(' ')))
self.store_data_from_table_rows()
self.save_ccdc_number()
try:
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3 changes: 1 addition & 2 deletions finalcif/cif/cif_file_io.py
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Expand Up @@ -613,8 +613,7 @@ def rename_data_name(self, newname: str = ''):
Renames data_ tags to the newname. Also _vrf tags are renamed accordingly.
http://journals.iucr.org/services/cif/checking/checkfaq.html
"""
# Have to use ord(), because Python 3.6 has not str.isascii():
newname = ''.join([i for i in newname if ord(i) < 127])
newname = ''.join([i for i in newname if i.isascii()])
self.block.name = newname
for item in self.block:
if item.pair is not None:
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