Skip to content

Commit

Permalink
use consistent dmins across files
Browse files Browse the repository at this point in the history
  • Loading branch information
Kevin Dalton committed Sep 10, 2024
1 parent 8fd2f26 commit d50f9aa
Showing 1 changed file with 9 additions and 4 deletions.
13 changes: 9 additions & 4 deletions careless/io/formatter.py
Original file line number Diff line number Diff line change
Expand Up @@ -75,7 +75,10 @@ def get_data_and_asu_collection(self, datasets):
"""
data = None

cells,spacegroups = [],[]
for file_id, ds in enumerate(datasets):
cells.append(ds.cell)
spacegroups.append(ds.spacegroup)
sg = None
if self.spacegroups is not None:
sg = self.spacegroups[file_id]
Expand All @@ -96,10 +99,12 @@ def get_data_and_asu_collection(self, datasets):

reciprocal_asus = []
if self.separate_outputs:
for ds in datasets:
reciprocal_asus.append(ReciprocalASU(ds.cell, ds.spacegroup, data.dHKL.min(), self.anomalous))
if len(reciprocal_asus) == 0:
reciprocal_asus.append(ReciprocalASU(data.cell, data.spacegroup, data.dHKL.min(), self.anomalous))
for cell,sg in zip(cells, spacegroups):
reciprocal_asus.append(
ReciprocalASU(cell, sg, data.dHKL.min(), self.anomalous))
else:
reciprocal_asus.append(
ReciprocalASU(data.cell, data.spacegroup, data.dHKL.min(), self.anomalous))

rac = ReciprocalASUCollection(reciprocal_asus)
data['image_id'] = data.groupby(['file_id', 'image_id']).ngroup()
Expand Down

0 comments on commit d50f9aa

Please sign in to comment.