################################################################################ if __name__ == '__main__': parser = argparse.ArgumentParser() parser.add_argument('inputPath', metavar='INPUT', type=str, nargs=1, help='the input path of the RMG-Java database directory') parser.add_argument('outputPath', metavar='OUTPUT', type=str, nargs=1, help='output path for the desired RMG-Py database directory') args = parser.parse_args() inputPath = args.inputPath[0] outputPath = args.outputPath[0] newPath = 'input' print 'Loading old RMG-Java database...' database = RMGDatabase() database.loadOld(inputPath) try: os.makedirs(outputPath) except: pass print 'Saving the new RMG-Py database...' database.save(outputPath) print "Done!"
################################################################################ if __name__ == '__main__': #figure out the username user = getUsername() # Comment out the line above and uncomment the one below, filling in user information manually if # it cannot be obtained from git or you do not want to extract user info from git. # user = "******" # Set the import and export paths oldPath = 'output/RMG_database' newPath = 'input' print 'Loading old RMG-Java database...' database = RMGDatabase() database.loadOld(oldPath) print 'Loading the current database to look for changes...' current_database = RMGDatabase() current_database.load(newPath) print 'Setting history of all entries in database...' setHistory(database, current_database, user=user) print 'Saving the new RMG-Py database...' database.save(newPath) print "Done!"
for label, entry in library.entries.iteritems(): entry.history.append(event) groups = database.states.groups for label, entry in groups.entries.iteritems(): entry.history.append(event) for label, entry in database.forbiddenStructures.entries.iteritems(): entry.history.append(event) ################################################################################ if __name__ == '__main__': #figure out the username user = getUsername() # Set the import and export paths oldPath = 'output/RMG_database' newPath = 'input' print 'Loading old RMG-Java database...' database = RMGDatabase() database.loadOld(oldPath) print 'Setting history of all entries in database...' setHistory(database, user=user) print 'Saving the new RMG-Py database...' database.save(newPath)
return groupValues, groupUncertainties ################################################################################ if __name__ == '__main__': # Parse the command-line arguments args = parseCommandLineArguments() inputDirectory = os.path.abspath(args.input[0]) outputDirectory = os.path.abspath(args.output[0]) # Load the old RMG-Java database print 'Loading old RMG-Java database...' database = RMGDatabase() database.loadOld(inputDirectory) # Generate kinetics group additivity values from old rate rules print 'Generating kinetics group additivity values...' Tdata = [300,400,500,600,800,1000,1500,2000] for familyLabel, family in database.kinetics.groups.iteritems(): print ' %s...' % (familyLabel) # Determine units of generated rate coefficients numReactants = len(family.forwardTemplate.reactants) if numReactants == 1: kunits = 's^-1' elif numReactants == 2: kunits = 'm^3/(mol*s)' else: raise Exception("Unexpected number of reactants %i in forward template of reaction family %s." % (numReactants, familyLabel))