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Add temperature to water entropy call
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CodeEntropy/entropy.py

Lines changed: 7 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -405,7 +405,13 @@ def _calculate_water_entropy(self, universe, start, end, step):
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step (int): Step size.
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"""
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Sorient_dict, _, vibrations, _ = (
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GetSolvent.get_interfacial_water_orient_entropy(universe, start, end, step, parallel=True)
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GetSolvent.get_interfacial_water_orient_entropy(
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universe,
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start,
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end,
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step,
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self._args.temperature,
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parallel=True)
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)
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# Log per-residue entropy using helper functions

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