本文整理汇总了Python中ParmedTools.ParmedActions.addpdb方法的典型用法代码示例。如果您正苦于以下问题：Python ParmedActions.addpdb方法的具体用法？Python ParmedActions.addpdb怎么用？Python ParmedActions.addpdb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.addpdb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: addpdb
# 需要导入模块: from ParmedTools import ParmedActions [as 别名]
# 或者: from ParmedTools.ParmedActions import addpdb [as 别名]
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