本文整理匯總了Python中ParmedTools.ParmedActions.changelj14pair方法的典型用法代碼示例。如果您正苦於以下問題：Python ParmedActions.changelj14pair方法的具體用法？Python ParmedActions.changelj14pair怎麽用？Python ParmedActions.changelj14pair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.changelj14pair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: changelj14pair
# 需要導入模塊: from ParmedTools import ParmedActions [as 別名]
# 或者: from ParmedTools.ParmedActions import changelj14pair [as 別名]
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))