本文整理匯總了Python中ParmedTools.ParmedActions.addpdb方法的典型用法代碼示例。如果您正苦於以下問題：Python ParmedActions.addpdb方法的具體用法？Python ParmedActions.addpdb怎麽用？Python ParmedActions.addpdb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.addpdb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: addpdb
# 需要導入模塊: from ParmedTools import ParmedActions [as 別名]
# 或者: from ParmedTools.ParmedActions import addpdb [as 別名]
def addpdb(root, amber_prmtop, messages):
""" Adds PDB information to a topology file """
# Get the name of the file
type_list = [('PDB', '*.pdb'), ('All Files', '*')]
fname = file_chooser('PDB File', type_list)
if not fname: return
widget_list = [('Checkbutton', 'Require all residue names be consistent.'),
('Checkbutton', 'Print element names in %FLAG ELEMENT'),
('Checkbutton', 'Print all insertion codes, even if all are '
'blank.')]
var_list = [StringVar(value='no') for i in range(3)]
description = ('Adds information from the PDB file (e.g., CHAIN IDs) to '
'the topology file')
# Create the window, open it, then wait for it to close
cmd_window = _guiwidgets.ActionWindow('addPDB', 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
newvars = [fname]
# If we did, pass them through
if var_list[0] == 'yes': newvars.append('strict')
if var_list[1] == 'yes': newvars.append('elem')
if var_list[1] == 'yes': newvars.append('allicodes')
try:
action = ParmedActions.addpdb(amber_prmtop, ArgumentList(newvars))
messages.write('%s\n' % action)
action.execute()
except Exception, err:
showerror('Unexpected Error!', '%s: %s' % (type(err).__name__, err))
return