本文整理汇总了Python中ParmedTools.ParmedActions.definesolvent方法的典型用法代码示例。如果您正苦于以下问题：Python ParmedActions.definesolvent方法的具体用法？Python ParmedActions.definesolvent怎么用？Python ParmedActions.definesolvent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ParmedTools.ParmedActions的用法示例。
在下文中一共展示了ParmedActions.definesolvent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: definesolvent
# 需要导入模块: from ParmedTools import ParmedActions [as 别名]
# 或者: from ParmedTools.ParmedActions import definesolvent [as 别名]
def definesolvent(root, amber_prmtop, messages):
""" Allows you to define what you consider to be solvent molecules """
# We need a molecule #
widget_list = [('Entry', 'List of solvent residue names')]
var_list = [StringVar()]
description =('Tell ParmEd that these residue names should be considered\n' +
'to be solvent residues. This should be a comma-delimited list')
cmd_window = _guiwidgets.ActionWindow('defineSolvent', amber_prmtop,
widget_list, var_list, description)
cmd_window.wait_window()
# See if we got any variables back
var = var_list[0].get()
if not var: return
# addljtype expects any _non_specified variables to be None
try:
action = ParmedActions.definesolvent(amber_prmtop, ArgumentList(var))
messages.write('%s\n' % action)
action.execute()
except Exception, err:
showerror('Unexpected Error!', '%s: %s' % (type(err).__name__, err))
return