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Fix: particle indexes passed to addParticle #17

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merged 2 commits into from
Oct 20, 2020
Merged

Fix: particle indexes passed to addParticle #17

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cdad891
Fix: particle indexes passed to addParticle
aizvorski Sep 8, 2020
92480ce
nanometers -> u.nanometers
jaimergp Oct 20, 2020
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4 changes: 2 additions & 2 deletions ommprotocol/md.py
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Original file line number Diff line number Diff line change
Expand Up @@ -530,8 +530,8 @@ def restraint_force(self, indices=None, strength=5.0):
positions = self.positions if self.positions is not None else self.handler.positions
if indices is None:
indices = range(self.handler.topology.getNumAtoms())
for i, index in enumerate(indices):
force.addParticle(i, positions[index].value_in_unit(u.nanometers))
for index in indices:
force.addParticle(int(index), positions[index].value_in_unit(nanometers))
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return force

def distance_restraint_force(self, atoms, distances, strengths):
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