schrodinger.application.canvas.fingerprintgui module¶

Higher-level wrappers to the Canvas Fingerprint generation and manipulation classes with GUI components.

class schrodinger.application.canvas.fingerprintgui.CanvasFingerprintGeneratorGUI(logger, default_type='Linear')¶

Bases: schrodinger.application.canvas.fingerprint.CanvasFingerprintGenerator

A subclass of the canvas fingerprint generator which is to be used from a program with a TKInter interface. This class has methods for creating a component which displays all the fingerprint generation options and takes care of managing the internal state

__init__(logger, default_type='Linear')¶

getGUI()¶: Returns a GUI component which displays the fingerprint generation options

bitCB(value)¶

A callback function for the Bitsize radio buttons

Parameters: value (unused) – unused

atomTypingCB(row)¶

Called when the atom typing selection changes

Parameters: row (int) – the row of the listwidget that was selected

FPTypeCB(fp_type)¶

A callback for the fingerprint type. Sets the default option in the list of atom typing schemes based on the fingerprint type

Parameters: fp_type (str) – the text selected in the combobox

resetfp()¶

Allow reset of the fingerprint generator between cluster calculations.

See EV:91489 and 101763