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fix timestep slicing issue within assign_conformation
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CodeEntropy/entropy.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -748,7 +748,7 @@ def assign_conformation(
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# get the values of the angle for the dihedral
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# dihedral angle values have a range from -180 to 180
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for timestep in data_container.trajectory[start : end + 1 : step]:
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for timestep in data_container.trajectory[start:end:step]:
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timestep_index = timestep.frame - start
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value = dihedral.value()
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# we want postive values in range 0 to 360 to make the peak assignment

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