本文整理汇总了Python中ParmedTools.ParmedActions.changelj14pair方法的典型用法代码示例。如果您正苦于以下问题：Python ParmedActions.changelj14pair方法的具体用法？Python ParmedActions.changelj14pair怎么用？Python ParmedActions.changelj14pair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.changelj14pair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: changelj14pair
# 需要导入模块: from ParmedTools import ParmedActions [as 别名]
# 或者: from ParmedTools.ParmedActions import changelj14pair [as 别名]
def changelj14pair(root, amber_prmtop, messages):
""" Changes specific 1-4 Lennard Jones pairs """
# Only good for chamber topologies
if not amber_prmtop.parm.chamber:
showerror('Incompatible',
'changeLJ14Pair is only valid for chamber topologies!')
return
# variables we need for changelj14pair
widget_list = [('MaskEntry', 'Atom(s) Type 1 Mask'),
('MaskEntry', 'Atom(s) Type 2 Mask'),
('Entry', 'Combined Radius'),
('Entry', 'Combined Well Depth')]
# Variable list -- we need 2 masks and 2 floats
var_list = [StringVar(), StringVar(), StringVar(), StringVar()]
# description
description = ' '.join(ParmedActions.changeljpair.__doc__.split())
cmd_window = _guiwidgets.ActionWindow('changeLJ14Pair', amber_prmtop,
widget_list, var_list, description)
cmd_window.wait_window()
# Make sure we didn't cancel (or just press OK with no input), or just leave
vars_exist = True in [bool(v.get()) for v in var_list]
if not vars_exist: return
# Now that we did something, do it
var_list = [v.get() for v in var_list]
try:
action=ParmedActions.changelj14pair(amber_prmtop, ArgumentList(var_list))
messages.write('%s\n' % action)
action.execute()
except Exception, err:
showerror('Unexpected Error!', '%s: %s' % (type(err).__name__, err))