本文整理汇总了Python中ParmedTools.ParmedActions.addexclusions方法的典型用法代码示例。如果您正苦于以下问题：Python ParmedActions.addexclusions方法的具体用法？Python ParmedActions.addexclusions怎么用？Python ParmedActions.addexclusions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.addexclusions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: addexclusions
# 需要导入模块: from ParmedTools import ParmedActions [as 别名]
# 或者: from ParmedTools.ParmedActions import addexclusions [as 别名]
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