本文整理汇总了Python中ParmedTools.ParmedActions.addljtype方法的典型用法代码示例。如果您正苦于以下问题：Python ParmedActions.addljtype方法的具体用法？Python ParmedActions.addljtype怎么用？Python ParmedActions.addljtype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.addljtype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: addljtype
# 需要导入模块: from ParmedTools import ParmedActions [as 别名]
# 或者: from ParmedTools.ParmedActions import addljtype [as 别名]
def addljtype(root, amber_prmtop, messages):
""" Turns given mask into a new LJ atom type """
# We need a mask, new radius, new epsilon, and for chamber topologies,
# a new radius-1-4 and epsilon-1-4. Don't add the latter ones until we
# know if we have a chamber prmtop or not.
widget_list = [('MaskEntry', 'Atoms to make new LJ Type'),
('Entry', 'New Radius (default old radius)'),
('Entry', 'New Depth (default old depth)')]
# We need 5 string variables, then get the description.
var_list = [StringVar(), StringVar(), StringVar(), StringVar(), StringVar()]
description=('Turns given mask into a new LJ atom type. Uses the radius\n' +
'and well depth from the first atom type in <mask> if none\n' +
'are provided.')
if amber_prmtop.parm.chamber:
widget_list += [('Entry', 'New Radius for 1-4 Terms'),
('Entry', 'New Depth for 1-4 Terms')]
# Create the window, open it, then wait for it to close
cmd_window = _guiwidgets.ActionWindow('addLJType', amber_prmtop,
widget_list, var_list, description)
cmd_window.wait_window()
# See if we got any variables back
vars_found = True in [bool(v.get()) for v in var_list]
if not vars_found: return
# addljtype expects any _non_specified variables to be None
var_list = [v.get().strip() for v in var_list]
kw_var_list = [var_list[0]]
if var_list[1]: kw_var_list.extend(['radius', var_list[1]])
if var_list[2]: kw_var_list.extend(['epsilon', var_list[2]])
if amber_prmtop.parm.chamber and var_list[3]:
kw_var_list.extend(['radius_14', var_list[3]])
if amber_prmtop.parm.chamber and var_list[4]:
kw_var_list.extend(['epsilon_14', var_list[4]])
try:
action = ParmedActions.addljtype(amber_prmtop, ArgumentList(kw_var_list))
except Exception, err:
showerror('Unexpected Error!', '%s: %s' % (type(err).__name__, err))
return