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Fix feature range for splined dihedral
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Dihedrals should range from -pi to pi,
not from 0 to 2pi.
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benmwebb committed Dec 2, 2024
1 parent 7400db2 commit 5128fd9
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion modules/modeller/test/test_rsr_file_read.py
Original file line number Diff line number Diff line change
Expand Up @@ -113,7 +113,7 @@ def test_read_static_restraints(self):
# Test periodic splined restraint:
r = modeller.forms.Spline(
feature=modeller.features.Dihedral(at[0], at[1], at[2], at[3]),
open=False, low=0.0, high=6.2832, delta=1.2566,
open=False, low=-3.1416, high=3.1416, delta=1.2566,
group=modeller.physical.xy_distance,
lowderiv=0.0, highderiv=0.0,
values=[100.0, 200.0, 300.0, 400.0, 300.0])
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