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Fixes website input file writer #211

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merged 1 commit into from
Apr 16, 2014
Merged

Fixes website input file writer #211

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18 changes: 9 additions & 9 deletions rmgpy/rmg/input.py
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Original file line number Diff line number Diff line change
Expand Up @@ -417,10 +417,10 @@ def saveInputFile(path, rmg):
# Reaction systems
for system in rmg.reactionSystems:
f.write('simpleReactor(\n')
f.write(' temperature = ({0:g},"{1!s}"),\n'.format(system.T.getValueInGivenUnits(),system.T.units))
f.write(' temperature = ({0:g},"{1!s}"),\n'.format(system.T.getValue(),system.T.units))
# Convert the pressure from SI pascal units to bar here
# Do something more fancy later for converting to user's desired units for both T and P..
f.write(' pressure = ({0:g},"{1!s}"),\n'.format(system.P.getValueInGivenUnits(),system.P.units))
f.write(' pressure = ({0:g},"{1!s}"),\n'.format(system.P.getValue(),system.P.units))
f.write(' initialMoleFractions={\n')
for species, molfrac in system.initialMoleFractions.iteritems():
f.write(' "{0!s}": {1:g},\n'.format(species.label, molfrac))
Expand All @@ -430,7 +430,7 @@ def saveInputFile(path, rmg):
conversions = ''
for term in system.termination:
if isinstance(term, TerminationTime):
f.write(' terminationTime = ({0:g},"{1!s}"),\n'.format(term.time.getValueInGivenUnits(),term.time.units))
f.write(' terminationTime = ({0:g},"{1!s}"),\n'.format(term.time.getValue(),term.time.units))

else:
conversions += ' "{0:s}": {1:g},\n'.format(term.species.label, term.conversion)
Expand Down Expand Up @@ -468,17 +468,17 @@ def saveInputFile(path, rmg):
if rmg.pressureDependence:
f.write('pressureDependence(\n')
f.write(' method = "{0!s}",\n'.format(rmg.pressureDependence.method))
f.write(' maximumGrainSize = ({0:g},"{1!s}"),\n'.format(rmg.pressureDependence.grainSize.getValueInGivenUnits(),rmg.pressureDependence.grainSize.units))
f.write(' maximumGrainSize = ({0:g},"{1!s}"),\n'.format(rmg.pressureDependence.grainSize.getValue(),rmg.pressureDependence.grainSize.units))
f.write(' minimumNumberOfGrains = {0},\n'.format(rmg.pressureDependence.grainCount))
f.write(' temperatures = ({0:g},{1:g},"{2!s}",{3:d}),\n'.format(
rmg.pressureDependence.Tmin.getValueInGivenUnits(),
rmg.pressureDependence.Tmax.getValueInGivenUnits(),
rmg.pressureDependence.Tmin.getValue(),
rmg.pressureDependence.Tmax.getValue(),
rmg.pressureDependence.Tmax.units,
rmg.pressureDependence.Tcount,
))
f.write(' pressures = ({0:g},{1:g},"{2!s}",{3:d}),\n'.format(
rmg.pressureDependence.Pmin.getValueInGivenUnits(),
rmg.pressureDependence.Pmax.getValueInGivenUnits(),
rmg.pressureDependence.Pmin.getValue(),
rmg.pressureDependence.Pmax.getValue(),
rmg.pressureDependence.Pmax.units,
rmg.pressureDependence.Pcount,
))
Expand All @@ -489,7 +489,7 @@ def saveInputFile(path, rmg):
f.write('options(\n')
f.write(' units = "{0}",\n'.format(rmg.units))
if rmg.saveRestartPeriod:
f.write(' saveRestartPeriod = ({0},"{1}"),\n'.format(rmg.saveRestartPeriod.getValueInGivenUnits(), rmg.saveRestartPeriod.units))
f.write(' saveRestartPeriod = ({0},"{1}"),\n'.format(rmg.saveRestartPeriod.getValue(), rmg.saveRestartPeriod.units))
else:
f.write(' saveRestartPeriod = None,\n')
f.write(' drawMolecules = {0},\n'.format(rmg.drawMolecules))
Expand Down