diff --git a/rmgpy/rmg/input.py b/rmgpy/rmg/input.py index 0cc879f26e..31850706a6 100644 --- a/rmgpy/rmg/input.py +++ b/rmgpy/rmg/input.py @@ -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)) @@ -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) @@ -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, )) @@ -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))