本文整理匯總了Python中ParmedTools.ParmedActions.deletedihedral方法的典型用法代碼示例。如果您正苦於以下問題：Python ParmedActions.deletedihedral方法的具體用法？Python ParmedActions.deletedihedral怎麽用？Python ParmedActions.deletedihedral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.deletedihedral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: deletedihedral
# 需要導入模塊: from ParmedTools import ParmedActions [as 別名]
# 或者: from ParmedTools.ParmedActions import deletedihedral [as 別名]
def deletedihedral(root, amber_prmtop, messages):
""" Deletes a dihedral between 4 given atoms """
# We need 4 masks
widget_list = [('MaskEntry', 'First (end) atom in dihedral'),
('MaskEntry', 'Second (middle) atom in dihedral'),
('MaskEntry', 'Third (middle) atom in dihedral'),
('MaskEntry', 'Fourth (end) atom in dihedral')]
# We need 4 variables
var_list = [StringVar() for i in range(4)]
description = ('Deletes dihedrals between the atoms specified in mask1, ' +
'mask2, mask3, and mask4.\nIt will try to match dihedrals ' +
'only in the order given or reverse order. Dihedrals are\n' +
'specified by atom N in mask1, mask2, mask3, and mask4,' +
'where N is the selected\natom in that mask.')
# Create the window, open it, then wait for it to close
cmd_window = _guiwidgets.ActionWindow('deleteDihedral', 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.deletedihedral(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