schrodinger.application.matsci.cgforcefieldgui module

GUI items for use with coarse grain force fields

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.matsci.cgforcefieldgui.CGForceFieldSelector(label='Force field:', description=True, stretch=True, layout_type='horizontal', default_ff_location_type='local', **kwargs)

Bases: schrodinger.ui.qt.swidgets.SFrame

A set of widgets to allow selecting the coarse-grained force field

forceFieldChanged

getSelectedLocationType()

Get the currently-selected location type.

Return type:str Returns:the location type

getSelectedName()

Get the currently-selected force field name

Return type:str Returns:The name of the selected force field

getSelectedPath()

Get the path to the currently-selected force field file

Return type:str Returns:The path to the selected force field file

info(caption, msg)

Pop up an informational dialog with the given message

Parameters:

• caption (str) – The title of the dialog
• msg (str) – The message to display

loadFFCombo()

Find all available force fields and load them into the combobox

numForceFields()

Get the number of currently allowed force fields

Return type:int Returns:The number of force fields loaded into the combobox

reset()

Reset all widgets and reload the available force fields

showDescription()

Pop up a dialog with the description field from the force field