schrodinger.application.mcpro.fep module

FEP panel.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.mcpro.fep.DrawFepPanel(master)

See initiator docstring.

checkLambdaOptions()

Method to ensure lambda and the extra density options are in harmony; Called by Entry object

checkLambdaOptionsValue(value)

Method to ensure lambda and the extra density options are in harmony; Called by OptionMenu object

fepSolvDep(isolv)

Function to enable the solvent panel to set dependencies on the fep panel (1) Remove NVT/NPT option (2) pack_forget() solvent-only stage isolv = 0 All options viewed isolv = 2 Remove (1) isolv = 3,4 Remove (1) and (2) isolv = 1 isn’t valid for FEP

getSystemOpt()

Overloaded method to return current systemOpt value

initEntry(variable, init)

Method to initialize entryfields at their default values

reset()

Method to reset GUI

setDefaults()

Method to set defaults

settings()

method to return a dictionary of job settings by name used in mcpro_driver.py