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