schrodinger.application.mcpro.ddg module¶
Binding affinity panel.
Copyright Schrodinger, LLC. All rights reserved.
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class
schrodinger.application.mcpro.ddg.
DrawDdgPanel
(master)¶ See initiator docstring.
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checkLambdaOptions
()¶ Method to ensure lambda and the extra density options are in harmony; Called by Entry object
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checkLambdaOptionsValue
(value)¶ Method to ensure lambda and the extra density options are in harmony; Called by OptionMenu object
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ddgSolvDep
(isolv)¶ Function to enable the solvent panel to set dependencies on the ddg panel (1) Remove NVT/NPT option (2) pack_forget() solvent-only stage isolv = 2 Remove (1) isolv = 3,4 Remove (1) and (2) isolv = 1 isn’t valid for FEP
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initEntry
(variable, init)¶ Method to initialize entryfields at their default values
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reset
()¶ Method to reset GUI
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setDefaults
()¶ Method to set defaults
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settings
()¶ method to return a dictionary of job settings by name used in mcpro_driver.py
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