本文整理匯總了Python中ParmedTools.ParmedActions.addexclusions方法的典型用法代碼示例。如果您正苦於以下問題：Python ParmedActions.addexclusions方法的具體用法？Python ParmedActions.addexclusions怎麽用？Python ParmedActions.addexclusions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.addexclusions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: addexclusions
# 需要導入模塊: from ParmedTools import ParmedActions [as 別名]
# 或者: from ParmedTools.ParmedActions import addexclusions [as 別名]
def addexclusions(root, amber_prmtop, messages):
""" Adds atoms to other atoms' exclusion list """
# We need 2 masks
widget_list = [('MaskEntry', 'Atoms to add excluded atoms to'),
('MaskEntry', 'Atoms to exclude from other mask')]
# We have 2 mask variables
var_list = [StringVar(), StringVar()]
# Description
description=('Allows you to add arbitrary excluded atoms to exclusion\n' +
'lists. This omits all non-bonded interactions in the direct-space\n' +
'calculation, but does not omit interactions from adjacent cells in\n' +
'periodic simulations')
cmd_window = _guiwidgets.ActionWindow('addExclusions', amber_prmtop,
widget_list, var_list, description)
cmd_window.wait_window()
# Bail out if we didn't get any variables
if not True in [bool(v.get()) for v in var_list]: return
var_list = [v.get() for v in var_list]
try:
action = ParmedActions.addexclusions(amber_prmtop, ArgumentList(var_list))
except Exception, err:
showerror('Unexpected Error!', '%s: %s' % (type(err).__name__, err))
return