本文整理汇总了Python中forcebalance.forcefield.FF.create_pvals方法的典型用法代码示例。如果您正苦于以下问题：Python FF.create_pvals方法的具体用法？Python FF.create_pvals怎么用？Python FF.create_pvals使用的例子？那么恭喜您, 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forcebalance.forcefield.FF的用法示例。
在下文中一共展示了FF.create_pvals方法的1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: runTest
# 需要导入模块: from forcebalance.forcefield import FF [as 别名]
# 或者: from forcebalance.forcefield.FF import create_pvals [as 别名]
def runTest(self):
"""Check implicit hydration free energy study (Hydration target) converges to expected results"""
self.logger.debug("\nSetting input file to 'optimize.in'\n")
input_file='optimize.in'
## The general options and target options that come from parsing the input file
self.logger.debug("Parsing inputs...\n")
options, tgt_opts = parse_inputs(input_file)
self.logger.debug("options:\n%s\n\ntgt_opts:\n%s\n\n" % (str(options), str(tgt_opts)))
self.assertEqual(dict,type(options), msg="\nParser gave incorrect type for options")
self.assertEqual(list,type(tgt_opts), msg="\nParser gave incorrect type for tgt_opts")
for target in tgt_opts:
self.assertEqual(dict, type(target), msg="\nParser gave incorrect type for target dict")
## The force field component of the project
self.logger.debug("Creating forcefield using loaded options: ")
forcefield = FF(options)
self.logger.debug(str(forcefield) + "\n")
self.assertEqual(FF, type(forcefield), msg="\nExpected forcebalance forcefield object")
## The objective function
self.logger.debug("Creating object using loaded options and forcefield: ")
objective = Objective(options, tgt_opts, forcefield)
self.logger.debug(str(objective) + "\n")
self.assertEqual(Objective, type(objective), msg="\nExpected forcebalance objective object")
## The optimizer component of the project
self.logger.debug("Creating optimizer: ")
optimizer = Optimizer(options, objective, forcefield)
self.logger.debug(str(optimizer) + "\n")
self.assertEqual(Optimizer, type(optimizer), msg="\nExpected forcebalance optimizer object")
## Actually run the optimizer.
self.logger.debug("Done setting up! Running optimizer...\n")
result = optimizer.Run()
self.logger.debug("\nOptimizer finished. Final results:\n")
self.logger.debug(str(result) + '\n')
self.assertNdArrayEqual(EXPECTED_ETHANOL_RESULTS,forcefield.create_pvals(result),delta=0.02,
msg="\nCalculation results have changed from previously calculated values.\n"
"If this seems reasonable, update EXPECTED_ETHANOL_RESULTS in test_system.py with these values")