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fixed: equil.Simulation raised KeyError if distance was missing
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Now correctly uses the default distance value for the solvent.
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orbeckst committed Jun 3, 2016
1 parent b6f8f64 commit fa74d12
Showing 1 changed file with 1 addition and 6 deletions.
7 changes: 1 addition & 6 deletions mdpow/equil.py
Original file line number Diff line number Diff line change
Expand Up @@ -186,13 +186,8 @@ def __init__(self, molecule=None, **kwargs):
raise ValueError(msg)
self.solventmodel = forcefields.get_solvent_model(self.solventmodel_identifier)

distance = kwargs.pop('distance')
distance = kwargs.pop('distance', DIST[solvent])

if distance is None:
distance = DIST[solvent]

# Do I need to use
# box=config.topfiles['self.solventmodel.coordinates'] ?
self.solvent = AttributeDict(itp=self.solventmodel.itp,
box=self.solventmodel.coordinates,
distance=distance)
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