From fc4deeb082308788abe43e72e6dd0a97ee4a1eae Mon Sep 17 00:00:00 2001 From: Pierre Bhoorasingh Date: Tue, 15 Apr 2014 16:48:45 -0400 Subject: [PATCH] Fix `getValue` call for input file writer This fixes the website input file writer. There is still more to add e.g. QM in the input file writer, however this will prevent it from breaking (hopefully). --- rmgpy/rmg/input.py | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) 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))