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renaming variable dihederal_results to improve readablity
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CodeEntropy/dihedral_tools.py

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -268,9 +268,9 @@ def _identify_peaks(
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data_container, molecule
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)
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number_frames = len(mol.trajectory)
271-
R = Dihedral(dihedrals).run()
271+
dihedral_results = Dihedral(dihedrals).run()
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for timestep in range(number_frames):
273-
value = R.results.angles[timestep][dihedral_index]
273+
value = dihedral_results.results.angles[timestep][dihedral_index]
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# We want postive values in range 0 to 360 to make
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# the peak assignment.
@@ -345,11 +345,11 @@ def _assign_states(
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data_container, molecule
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)
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number_frames = len(mol.trajectory)
348-
R = Dihedral(dihedrals).run()
348+
dihedral_results = Dihedral(dihedrals).run()
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for dihedral_index in range(len(dihedrals)):
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conformation = []
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for timestep in range(number_frames):
352-
value = R.results.angles[timestep][dihedral_index]
352+
value = dihedral_results.results.angles[timestep][dihedral_index]
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# We want postive values in range 0 to 360 to make
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# the peak assignment.

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