def export(input, output, database=None):
print 'Loading the new RMG-Py database...'
if not database:
database = RMGDatabase()
database.load(input)
print 'Constructing additional rate rules from kinetics depository...'
for family in database.kinetics.families.values():
generateRules(family, database)
print 'Saving old RMG-Java database...'
database.saveOld(output)
def export(input, output, database=None):
print 'Loading the new RMG-Py database...'
if not database:
database = RMGDatabase()
database.load(input)
print 'Constructing additional rate rules from kinetics depository...'
for family in database.kinetics.families.values():
generateRules(family, database)
print 'Saving old RMG-Java database...'
database.saveOld(output)
def export(input, output, database=None):
print 'Loading the new RMG-Py database...'
if not database:
database = RMGDatabase()
database.load(input, kineticsFamilies='all', kineticsDepositories='all')
print 'Constructing additional rate rules from kinetics depository...'
for family in database.kinetics.families.values():
family.addKineticsRulesFromTrainingSet(thermoDatabase=database.thermo)
print "Deleting thermo library entries with atoms RMG-Java can't understand..."
database.thermo.pruneHeteroatoms(allowed=['C','H','O','S'])
print 'Saving old RMG-Java database...'
database.saveOld(output)
print "Done!"
def export(input, output, database=None):
print 'Loading the new RMG-Py database...'
if not database:
database = RMGDatabase()
database.load(input, kineticsFamilies='all', kineticsDepositories='all')
print 'Constructing additional rate rules from kinetics depository...'
for family in database.kinetics.families.values():
family.addKineticsRulesFromTrainingSet(thermoDatabase=database.thermo)
print "Deleting thermo library entries with atoms RMG-Java can't understand..."
database.thermo.pruneHeteroatoms(allowed=['C', 'H', 'O', 'S'])
print 'Saving old RMG-Java database...'
database.saveOld(output)
print "Done!"
data = kinetics,
reference = entry0.reference,
rank = entry0.rank,
shortDesc = entry0.shortDesc,
longDesc = entry0.longDesc,
history = entry0.history,
)
# Add the new rate rule to the depository of rate rules
rules.entries[entry.index] = entry
index += 1
################################################################################
if __name__ == '__main__':
oldPath = 'output/RMG_database'
newPath = 'input'
print 'Loading the new RMG-Py database...'
database = RMGDatabase()
database.load(newPath)
print 'Constructing additional rate rules from kinetics depository...'
for family in database.kinetics.groups:
generateAdditionalRateRules(family, database)
print 'Saving old RMG-Java database...'
database.saveOld(oldPath)
