schrodinger.application.matsci.cgforcefieldgui module

GUI items for use with coarse grain force fields

Copyright Schrodinger, LLC. All rights reserved.

schrodinger.application.matsci.cgforcefieldgui.FC_LABEL(x, y)

schrodinger.application.matsci.cgforcefieldgui.EA_LABEL(x)

class schrodinger.application.matsci.cgforcefieldgui.ParameterData(label, minimum, maximum, default, step_size, averageable, database_parameter_key, tip, decimals, values, builder_opts)

Bases: tuple

averageable

Alias for field number 5

builder_opts

Alias for field number 10

database_parameter_key

Alias for field number 6

decimals

Alias for field number 8

default

Alias for field number 3

label

Alias for field number 0

maximum

Alias for field number 2

minimum

Alias for field number 1

step_size

Alias for field number 4

tip

Alias for field number 7

values

Alias for field number 9

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

Bases: schrodinger.ui.qt.swidgets.SFrame

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

forceFieldChanged

A pyqtSignal emitted by instances of the class.

__init__(label='Force field:', description=True, stretch=True, layout_type='horizontal', default_ff_location_type='local', allow_enc=False, **kwargs)

Create a CGForceFieldSelector instance

The force field picker combobox is automatically populated based on the force field files available.

Parameters

• description (bool) – If True, include a button that pops up a dialog with the decscription for the chosen force field

• stretch (bool) – Whether to add a stretch in the layout after this widget

• layout_type (int) – Whether the widgets lay out horizontally or vertically. Should be swidgets.HORIZONTAL or swidgets.VERTICAL

• default_ff_location_type (str) – specifies the default location to which to look for force field files, one of parserutils.INSTALLED_CG_FF_LOCATION_TYPE or parserutils.LOCAL_CG_FF_LOCATION_TYPE

• allow_enc (bool) – whether to allow encrypted force field files

All other keyword args, including layout, are passed to the SFrame parent class

numForceFields()

Get the number of currently allowed force fields

Return type

int

Returns

The number of force fields loaded into the combobox

showDescription()

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

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

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

getSelectedLocationType()

Get the currently-selected location type.

Return type

str

Returns

the location type

reset()

Reset all widgets and reload the available force fields

loadFFCombo()

Find all available force fields and load them into the combobox

getCommandLineFlags()

Gets command line flags for the coarse-grain forcefield file.

Return type

list(str)

Returns

The command line flags needed to specify the coarse-grain forcefield