本文整理汇总了Python中ParmedTools.ParmedActions.setbond方法的典型用法代码示例。如果您正苦于以下问题：Python ParmedActions.setbond方法的具体用法？Python ParmedActions.setbond怎么用？Python ParmedActions.setbond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.setbond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: setbond
# 需要导入模块: from ParmedTools import ParmedActions [as 别名]
# 或者: from ParmedTools.ParmedActions import setbond [as 别名]
def setbond(root, amber_prmtop, messages):
""" Sets (adds or changes) a bond in the topology file """
# We need 2 masks, a force constant, and an equilibrium distance
widget_list = [('MaskEntry', 'First atom in bond'),
('MaskEntry', 'Second atom in bond'),
('Entry', 'Force constant (kcal/mol Ang**2)'),
('Entry', 'Equilibrium Distance (Ang)')]
# We need 4 variables
var_list = [StringVar(), StringVar(), StringVar(), StringVar()]
description = ('Sets a bond in the topology file with the given Force ' +
'constant in kcal/mol/Ang**2\nand the given equilibrium ' +
'distance in Angstroms. Both masks must specify only a\n' +
'single atom. If the bond exists, it will be replaced. If ' +
'it doesn\'t, it will be added.')
# Create the window, open it, then wait for it to close
cmd_window = _guiwidgets.ActionWindow('setBond', 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
# If we did, pass them through
var_list = [v.get() for v in var_list]
try:
action = ParmedActions.setbond(amber_prmtop, ArgumentList(var_list))
messages.write('%s\n' % action)
action.execute()
except Exception, err:
showerror('Unexpected Error!', '%s: %s' % (type(err).__name__, err))
return