Also write .fab files when extracting CIF contents

dkratzert · Sep 30, 2024 · 8eed462 · 8eed462
1 parent 44d0410
commit 8eed462
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Showing 2 changed files with 13 additions and 2 deletions.
diff --git a/finalcif/cif/cif_file_io.py b/finalcif/cif/cif_file_io.py
@@ -356,6 +356,12 @@ def _hkl_from_shelx(self) -> str:
             print('No hkl data found in CIF!, {}'.format(e))
             return ''
 
+    @property
+    def fab_file(self):
+        if self['_shelx_fab_file']:
+            return self['_shelx_fab_file']
+        return ''
+
     @property
     def hkl_as_cif(self) -> str:
         return HKL(self.hkl_file, self.block.name, hklf_type=self.hklf_number).hkl_as_cif
@@ -823,7 +829,7 @@ def angles(self, without_H: bool = False) -> Generator:
         publ_loop = self.block.find_loop('_geom_angle_publ_flag')
         angle = namedtuple('angle', ('label1', 'label2', 'label3', 'angle_val', 'symm1', 'symm2'))
         for label1, label2, label3, angle_val, symm1, symm2, publ in \
-            zip(label1, label2, label3, angle_val, symm1, symm2, publ_loop):
+                zip(label1, label2, label3, angle_val, symm1, symm2, publ_loop):
             if (without_H and (self.ishydrogen(label1) or self.ishydrogen(label2) or
                                self.ishydrogen(label3)) or (self.yes_not_set(publ))):
                 continue
@@ -895,7 +901,7 @@ def hydrogen_bonds(self) -> Generator:
         hydr = namedtuple('HydrogenBond', ('label_d', 'label_h', 'label_a', 'dist_dh', 'dist_ha', 'dist_da',
                                            'angle_dha', 'symm'))
         for label_d, label_h, label_a, dist_dh, dist_ha, dist_da, angle_dha, symm, publ in (
-            zip(label_d, label_h, label_a, dist_dh, dist_ha, dist_da, angle_dha, symm, publ_loop)):
+                zip(label_d, label_h, label_a, dist_dh, dist_ha, dist_da, angle_dha, symm, publ_loop)):
             if self.yes_not_set(publ):
                 continue
             if self.picometer:

diff --git a/finalcif/tools/shred.py b/finalcif/tools/shred.py
@@ -26,9 +26,12 @@ def shred_cif(self) -> None:
                                                             suffix='_' + self._cif.block.name + '-finalcif.res')
             hklfile_path = self._cif.finalcif_file_prefixed(prefix='',
                                                             suffix='_' + self._cif.block.name + '-finalcif.hkl')
+            fabfile_path = self._cif.finalcif_file_prefixed(prefix='',
+                                                            suffix='_' + self._cif.block.name + '-finalcif.fab')
         else:
             resfile_path = self._cif.finalcif_file.with_suffix('.res')
             hklfile_path = self._cif.finalcif_file.with_suffix('.hkl')
+            fabfile_path = self._cif.finalcif_file.with_suffix('.fab')
         res_data = None
         hkl_data = None
         if not self._cif:
@@ -51,6 +54,8 @@ def shred_cif(self) -> None:
             hkl_data = self.format_hkl_data(hkl_data)
             if not self._write_hkl_file(hklfile_path, hkl_data):
                 return None
+        if fab_data := self._cif.fab_file:
+            self._write_hkl_file(fabfile_path, fab_data)
         self._show_info(resfile_path, hklfile_path, res_data, hkl_data)
 
     @staticmethod