本文整理汇总了Python中rmgpy.data.rmg.RMGDatabase.saveOld方法的典型用法代码示例。如果您正苦于以下问题：Python RMGDatabase.saveOld方法的具体用法？Python RMGDatabase.saveOld怎么用？Python RMGDatabase.saveOld使用的例子？那么, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类rmgpy.data.rmg.RMGDatabase的用法示例。
在下文中一共展示了RMGDatabase.saveOld方法的3个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: export
# 需要导入模块: from rmgpy.data.rmg import RMGDatabase [as 别名]
# 或者: from rmgpy.data.rmg.RMGDatabase import saveOld [as 别名]
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)示例2: export
# 需要导入模块: from rmgpy.data.rmg import RMGDatabase [as 别名]
# 或者: from rmgpy.data.rmg.RMGDatabase import saveOld [as 别名]
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!"示例3: RMGDatabase
# 需要导入模块: from rmgpy.data.rmg import RMGDatabase [as 别名]
# 或者: from rmgpy.data.rmg.RMGDatabase import saveOld [as 别名]
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)