本文整理汇总了Python中ParmedTools.ParmedActions.setmolecules方法的典型用法代码示例。如果您正苦于以下问题：Python ParmedActions.setmolecules方法的具体用法？Python ParmedActions.setmolecules怎么用？Python ParmedActions.setmolecules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.setmolecules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: setmolecules
# 需要导入模块: from ParmedTools import ParmedActions [as 别名]
# 或者: from ParmedTools.ParmedActions import setmolecules [as 别名]
def setmolecules(root, amber_prmtop, messages):
""" Sets the molecules. Asks users if they want ions to be solute or not """
title = 'Set Molecularity'
desc = ('This will determine the molecular topology (ATOMS_PER_MOLECULE\n' +
'and SOLVENT_POINTERS). Do you want the ions to be considered\n' +
'part of the solute?')
solute_ions = StringVar()
namelist = ['Yes', 'No']
cmd_window = _guiwidgets.RadioButtonWindow(
amber_prmtop, title, desc, solute_ions, namelist)
# Wait until the window is destroyed, then get the variable and pass it
# over to the class
cmd_window.wait_window()
sel = str(solute_ions.get())
if not sel: return
if sel == 'Yes':
sel = 'True'
else:
sel = 'False'
action = ParmedActions.setmolecules(amber_prmtop,
ArgumentList('solute_ions '+sel))
messages.write('%s\n' % action)
action.execute()