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Fixing skipped transvibrational entropy. #328

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Merged
skfegan merged 1 commit into from
May 1, 2026
Merged

Fixing skipped transvibrational entropy. #328

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4 changes: 2 additions & 2 deletions CodeEntropy/entropy/nodes/vibrational.py
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Original file line number Diff line number Diff line change
Expand Up @@ -323,7 +323,7 @@ def _compute_force_torque_entropy(
EntropyPair containing translational entropy (from force covariance) and
rotational entropy (from torque covariance).
"""
if fmat is None or tmat is None:
if fmat is None and tmat is None:
return EntropyPair(trans=0.0, rot=0.0)

f = self._mat_ops.filter_zero_rows_columns(
Expand All @@ -333,7 +333,7 @@ def _compute_force_torque_entropy(
np.asarray(tmat), atol=self._zero_atol
)

if f.size == 0 or t.size == 0:
if f.size == 0 and t.size == 0:
return EntropyPair(trans=0.0, rot=0.0)

s_trans = ve.vibrational_entropy_calculation(
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2 changes: 1 addition & 1 deletion tests/unit/CodeEntropy/entropy/nodes/test_vibrational_node.py
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Original file line number Diff line number Diff line change
Expand Up @@ -321,7 +321,7 @@ def test_compute_force_torque_entropy_returns_zero_when_missing_matrix(shared_gr
node = VibrationalEntropyNode()
ve = MagicMock()
pair = node._compute_force_torque_entropy(
ve=ve, temp=298.0, fmat=None, tmat=np.eye(3), flexible=0, highest=True
ve=ve, temp=298.0, fmat=None, tmat=None, flexible=0, highest=True
)
assert pair == EntropyPair(trans=0.0, rot=0.0)

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