本文整理匯總了Python中rmgpy.data.rmg.RMGDatabase.solvation方法的典型用法代碼示例。如果您正苦於以下問題：Python RMGDatabase.solvation方法的具體用法？Python RMGDatabase.solvation怎麽用？Python RMGDatabase.solvation使用的例子？那麽, 這裏精選的方法代碼示例或許可以為您提供幫助。您也可以進一步了解該方法所在類rmgpy.data.rmg.RMGDatabase的用法示例。
在下文中一共展示了RMGDatabase.solvation方法的1個代碼示例，這些例子默認根據受歡迎程度排序。您可以為喜歡或者感覺有用的代碼點讚，您的評價將有助於係統推薦出更棒的Python代碼示例。
示例1: loadDatabase
# 需要導入模塊: from rmgpy.data.rmg import RMGDatabase [as 別名]
# 或者: from rmgpy.data.rmg.RMGDatabase import solvation [as 別名]
def loadDatabase(component='', section=''):
"""
Load the requested `component` of the RMG database if modified since last loaded.
"""
global database
if not database:
database = RMGDatabase()
database.solvation = SolvationDatabase()
database.thermo = ThermoDatabase()
database.kinetics = KineticsDatabase()
database.transport = TransportDatabase()
database.statmech = StatmechDatabase()
database.loadForbiddenStructures(os.path.join(rmgweb.settings.DATABASE_PATH, 'forbiddenStructures.py'))
if component == 'initialize':
return database
if component in ['thermo', '']:
if section in ['depository', '']:
dirpath = os.path.join(rmgweb.settings.DATABASE_PATH, 'thermo', 'depository')
if isDirModified(dirpath):
database.thermo.loadDepository(dirpath)
resetDirTimestamps(dirpath)
if section in ['libraries', '']:
dirpath = os.path.join(rmgweb.settings.DATABASE_PATH, 'thermo', 'libraries')
if isDirModified(dirpath):
database.thermo.loadLibraries(dirpath)
# put them in our preferred order, so that when we look up thermo in order to estimate kinetics,
# we use our favorite values first.
preferred_order = ['primaryThermoLibrary','DFT_QCI_thermo','GRI-Mech3.0','CBS_QB3_1dHR','KlippensteinH2O2']
new_order = [i for i in preferred_order if i in database.thermo.libraryOrder]
for i in database.thermo.libraryOrder:
if i not in new_order: new_order.append(i)
database.thermo.libraryOrder = new_order
resetDirTimestamps(dirpath)
if section in ['groups', '']:
dirpath = os.path.join(rmgweb.settings.DATABASE_PATH, 'thermo', 'groups')
if isDirModified(dirpath):
database.thermo.loadGroups(dirpath)
resetDirTimestamps(dirpath)
if component in ['transport', '']:
if section in ['libraries', '']:
dirpath = os.path.join(rmgweb.settings.DATABASE_PATH, 'transport', 'libraries')
if isDirModified(dirpath):
database.transport.loadLibraries(dirpath)
resetDirTimestamps(dirpath)
if section in ['groups', '']:
dirpath = os.path.join(rmgweb.settings.DATABASE_PATH, 'transport', 'groups')
if isDirModified(dirpath):
database.transport.loadGroups(dirpath)
resetDirTimestamps(dirpath)
if component in ['solvation', '']:
dirpath = os.path.join(rmgweb.settings.DATABASE_PATH, 'solvation')
if isDirModified(dirpath):
database.solvation.load(dirpath)
resetDirTimestamps(dirpath)
if component in ['kinetics', '']:
if section in ['libraries', '']:
dirpath = os.path.join(rmgweb.settings.DATABASE_PATH, 'kinetics', 'libraries')
if isDirModified(dirpath):
database.kinetics.loadLibraries(dirpath)
resetDirTimestamps(dirpath)
if section in ['families', '']:
dirpath = os.path.join(rmgweb.settings.DATABASE_PATH, 'kinetics', 'families')
if isDirModified(dirpath):
database.kinetics.loadFamilies(dirpath, families = 'all', depositories = 'all')
resetDirTimestamps(dirpath)
# Make sure to load the entire thermo database prior to adding training values to the rules
loadDatabase('thermo','')
for family in database.kinetics.families.values():
oldentries = len(family.rules.entries)
family.addKineticsRulesFromTrainingSet(thermoDatabase=database.thermo)
newentries = len(family.rules.entries)
if newentries != oldentries:
print '{0} new entries added to {1} family after adding rules from training set.'.format(newentries-oldentries, family.label)
# Filling in rate rules in kinetics families by averaging...
family.fillKineticsRulesByAveragingUp()
if component in ['statmech', '']:
dirpath = os.path.join(rmgweb.settings.DATABASE_PATH, 'statmech')
if isDirModified(dirpath):
database.statmech.load(dirpath)
resetDirTimestamps(dirpath)
return database