Python RMGDatabase.loadTransportの例

コード例 #1

ファイル: thermoengineTest.py プロジェクト: PengZhang13/RMG-Py

def load():
    tearDown()
    rmg = RMG()#for solvent
    database = RMGDatabase()
    database.loadThermo(os.path.join(settings['database.directory'], 'thermo'))
    database.loadTransport(os.path.join(settings['database.directory'], 'transport'))
    database.loadSolvation(os.path.join(settings['database.directory'], 'solvation'))

コード例 #2

def load():
    tearDown()
    rmg = RMG()#for solvent
    database = RMGDatabase()
    database.loadThermo(os.path.join(settings['database.directory'], 'thermo'))
    database.loadTransport(os.path.join(settings['database.directory'], 'transport'))
    database.loadSolvation(os.path.join(settings['database.directory'], 'solvation'))

コード例 #3

def main(dictionary):

    database = RMGDatabase()
    database.loadTransport(path=os.path.join(settings['database.directory'],
                                             'transport'),
                           transportLibraries=None)

    speciesDict = loadSpeciesDictionary(dictionary)

    saveTransportFile('tran.dat', speciesDict.values())