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Fix is_isomorphous #279

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merged 9 commits into from
Nov 4, 2024
Merged

Fix is_isomorphous #279

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e93baa4
fix is_isomorphous comparison
kmdalton Nov 4, 2024
2cd6d05
update cell_threshold to be more reasonable
kmdalton Nov 4, 2024
1c40676
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Nov 4, 2024
667b917
add regression test for is_isomorphous
kmdalton Nov 4, 2024
4a87b56
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Nov 4, 2024
0878f40
clarify test variable names
kmdalton Nov 4, 2024
1682e64
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Nov 4, 2024
ae1f75a
make less clever
kmdalton Nov 4, 2024
2222d77
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Nov 4, 2024
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5 changes: 3 additions & 2 deletions reciprocalspaceship/dataset.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1177,7 +1177,7 @@ def unstack_anomalous(self, columns=None, suffixes=("(+)", "(-)")):

return result

def is_isomorphous(self, other, cell_threshold=0.05):
def is_isomorphous(self, other, cell_threshold=0.5):
"""
Determine whether DataSet is isomorphous to another DataSet. This
method confirms isomorphism by ensuring the spacegroups are equivalent,
Expand Down Expand Up @@ -1214,7 +1214,8 @@ def is_isomorphous(self, other, cell_threshold=0.05):
for param in params:
param1 = self.cell.__getattribute__(param)
param2 = other.cell.__getattribute__(param)
if (np.abs((param1 - param2)) / 100.0) > cell_threshold:
diff = 200.0 * np.abs(param1 - param2) / (param1 + param2)
if diff > cell_threshold:
return False

return True
Expand Down