本文整理汇总了Python中ParmedTools.ParmedActions.hmassrepartition方法的典型用法代码示例。如果您正苦于以下问题：Python ParmedActions.hmassrepartition方法的具体用法？Python ParmedActions.hmassrepartition怎么用？Python ParmedActions.hmassrepartition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.hmassrepartition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: hmassrepartition
# 需要导入模块: from ParmedTools import ParmedActions [as 别名]
# 或者: from ParmedTools.ParmedActions import hmassrepartition [as 别名]
def hmassrepartition(root, amber_prmtop, messages):
"""
Repartitions mass by making H-atoms heavier and attached heteroatoms
lighter by the same amount to preserve the same total mass
"""
# The spinbox is sent with the Spinbox, label, and then a list of all of the
# values to give to it
widget_list = [('Entry', 'New hydrogen mass (daltons)'),
('Checkbutton', 'Repartition waters?')]
# We need 2 string variables, then get the description
var_list = [StringVar(value='3.024'), StringVar(value='no')]
description = ('Repartitions atomic masses to keep total mass the same '
'while increasing H-atom masses to allow using a larger '
'time step.')
# Create the window, open it, then wait for it to close
cmd_window = _guiwidgets.ActionWindow('HMassChange', amber_prmtop,
widget_list, var_list, description)
cmd_window.wait_window()
# See if we got any variables back
vars_found = var_list[0].get() or var_list[1].get()
if not vars_found: return
# If we did, store them and pass it to the class
var_list = [v.get() for v in var_list]
# Convert the check button into the correct keyword
if var_list[1] == 'yes':
var_list[1] = 'dowater'
else:
var_list[1] = ''
try:
action = ParmedActions.hmassrepartition(amber_prmtop,
ArgumentList(var_list))
except Exception, err:
showerror('Unexpected Error!', '%s: %s' % (type(err).__name__, err))
return