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,