本文整理匯總了Python中ParmedTools.ParmedActions.setmolecules方法的典型用法代碼示例。如果您正苦於以下問題：Python ParmedActions.setmolecules方法的具體用法？Python ParmedActions.setmolecules怎麽用？Python ParmedActions.setmolecules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ParmedTools.ParmedActions的用法示例。
在下文中一共展示了ParmedActions.setmolecules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: setmolecules
# 需要導入模塊: from ParmedTools import ParmedActions [as 別名]
# 或者: from ParmedTools.ParmedActions import setmolecules [as 別名]
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()