def getSolventList():
"""
Return list of solvent molecules for initializing solvation search form.
"""
loadDatabase('solvation','')
SolventList = [(entry.label, index) for index,entry in database.solvation.libraries['solvent'].entries.iteritems()]
return SolventList
software=form.cleaned_data["software"].encode(),
method=form.cleaned_data["method"].encode(),
fileStore=form.cleaned_data["fileStore"].encode(),
scratchDirectory=form.cleaned_data["scratchDirectory"].encode(),
onlyCyclics=form.cleaned_data["onlyCyclics"],
maxRadicalNumber=form.cleaned_data["maxRadicalNumber"],
)
# Save the input.py file
self.rmg.saveInput(self.savepath)
################################################################################
# DATABASE MODELS
################################################################################
loadDatabase("thermo", "libraries")
loadDatabase("kinetics", "libraries")
ThermoLibraries = [(label, label) for label, library in database.thermo.libraries.iteritems()]
ThermoLibraries.sort()
KineticsLibraries = [(label, label) for label, library in database.kinetics.libraries.iteritems()]
KineticsLibraries.sort()
class ThermoLibrary(models.Model):
input = models.ForeignKey(Input, related_name="thermo_libraries")
thermolib = models.CharField(choices=ThermoLibraries, max_length=200, blank=True)
def __unicode__(self):
return self.thermolib
self.rmg.pressureDependence.model = interpolation
# Additional Options
self.rmg.units = 'si'
self.rmg.saveRestartPeriod = Quantity(form.cleaned_data['saveRestartPeriod'], form.cleaned_data['saveRestartPeriodUnits'].encode()) if form.cleaned_data['saveRestartPeriod'] else None
self.rmg.drawMolecules = form.cleaned_data['drawMolecules']
self.rmg.generatePlots = form.cleaned_data['generatePlots']
self.rmg.saveSimulationProfiles = form.cleaned_data['saveSimulationProfiles']
# Save the input.py file
self.rmg.saveInput(self.savepath)
################################################################################
# DATABASE MODELS
################################################################################
loadDatabase('thermo','libraries')
loadDatabase('kinetics','libraries')
ThermoLibraries = [(label, label) for label, library in database.thermo.libraries.iteritems()]
ThermoLibraries.sort()
KineticsLibraries = [(label, label) for label, library in database.kinetics.libraries.iteritems()]
KineticsLibraries.sort()
class ThermoLibrary(models.Model):
input = models.ForeignKey(Input, related_name = 'thermo_libraries')
thermolib = models.CharField(choices = ThermoLibraries, max_length=200, blank=True)
def __unicode__(self):
return self.thermolib
class ReactionLibrary(models.Model):
input = models.ForeignKey(Input, related_name = 'reaction_libraries')
reactionlib = models.CharField(choices = KineticsLibraries, max_length=200, blank=True)
method=form.cleaned_data['method'].encode(),
fileStore=form.cleaned_data['fileStore'].encode(),
scratchDirectory=form.cleaned_data['scratchDirectory'].encode(
),
onlyCyclics=form.cleaned_data['onlyCyclics'],
maxRadicalNumber=form.cleaned_data['maxRadicalNumber'],
)
# Save the input.py file
self.rmg.saveInput(self.savepath)
################################################################################
# DATABASE MODELS
################################################################################
loadDatabase('thermo', 'libraries')
loadDatabase('kinetics', 'libraries')
ThermoLibraries = [(label, label)
for label, library in database.thermo.libraries.iteritems()]
ThermoLibraries.sort()
KineticsLibraries = [
(label, label)
for label, library in database.kinetics.libraries.iteritems()
]
KineticsLibraries.sort()
class ThermoLibrary(models.Model):
input = models.ForeignKey(Input, related_name='thermo_libraries')
thermolib = models.CharField(choices=ThermoLibraries,
max_length=200,
