本文整理匯總了Python中ParmedTools.ParmedActions.definesolvent方法的典型用法代碼示例。如果您正苦於以下問題：Python ParmedActions.definesolvent方法的具體用法？Python ParmedActions.definesolvent怎麽用？Python ParmedActions.definesolvent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.definesolvent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: definesolvent
# 需要導入模塊: from ParmedTools import ParmedActions [as 別名]
# 或者: from ParmedTools.ParmedActions import definesolvent [as 別名]
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