schrodinger.application.matsci.cgforcefieldgui module¶

GUI items for use with coarse grain force fields

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¶

pyqtSignal(*types, name: str = …, revision: int = …, arguments: Sequence = …) -> PYQT_SIGNAL

types is normally a sequence of individual types. Each type is either a type object or a string that is the name of a C++ type. Alternatively each type could itself be a sequence of types each describing a different overloaded signal. name is the optional C++ name of the signal. If it is not specified then the name of the class attribute that is bound to the signal is used. revision is the optional revision of the signal that is exported to QML. If it is not specified then 0 is used. arguments is the optional sequence of the names of the signal’s arguments.

__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