schrodinger.application.canvas.fingerprintgui module¶
Higher-level wrappers to the Canvas Fingerprint generation and manipulation classes with GUI components.
Copyright Schrodinger, LLC. All rights reserved.
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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
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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
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atomTypingCB
(row)¶ Called when the atom typing selection changes
Parameters: row (int) – the row of the listwidget that was selected
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bitCB
(value)¶ A callback function for the Bitsize radio buttons
Parameters: value (unused) – unused
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getGUI
()¶ Returns a GUI component which displays the fingerprint generation options
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resetfp
()¶ Allow reset of the fingerprint generator between cluster calculations.
See EV:91489 and 101763
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