schrodinger.application.desmond.starter.ui.mxmd module

FEP+ solubility command line UI

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.desmond.starter.ui.mxmd.MxmdArgs(opt: argparse.Namespace)

Bases: schrodinger.application.desmond.starter.ui.cmdline.BaseArgs

__init__(opt: argparse.Namespace)
Parameters:opt – Command line options with corresponding values.
validate()

Validate the parameters for missing files.

Raises:SystemExit – For invalid parameters.
check_ppj()

Raise a warning if restarting and trying to set ppj.

Raises:UserWarning – If ppj set for a restarted job.
copy_parser_attributes(opt: argparse.ArgumentParser)

Copy parser options (e.g: time, buffer, …) from opt to self. Subclass needs to call this method in __init__

generate_jobname()

If the JOBNAME was not set and not RESTART’ing, automatically generate a job name.

set_restart()

Set the RESTART flag if only the checkpoint is given.

schrodinger.application.desmond.starter.ui.mxmd.ui(argv: List[str]) → schrodinger.application.desmond.starter.ui.mxmd.MxmdArgs

Parse the arguments and return an object containing the values.