schrodinger.application.desmond.starter.ui.mxmd module¶
FEP+ solubility command line UI
Copyright Schrodinger, LLC. All rights reserved.
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class
schrodinger.application.desmond.starter.ui.mxmd.
MxmdArgs
(opt: argparse.Namespace)¶ Bases:
schrodinger.application.desmond.starter.ui.cmdline.BaseArgs
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__init__
(opt: argparse.Namespace)¶ Parameters: opt – Command line options with corresponding values.
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validate
()¶ Validate the parameters for missing files.
Raises: SystemExit – For invalid parameters.
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check_ppj
()¶ Raise a warning if restarting and trying to set ppj.
Raises: UserWarning – If ppj set for a restarted job.
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copy_parser_attributes
(opt: argparse.ArgumentParser)¶ Copy parser options (e.g: time, buffer, …) from
opt
toself
. Subclass needs to call this method in __init__
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generate_jobname
()¶ If the JOBNAME was not set and not RESTART’ing, automatically generate a job name.
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set_restart
()¶ Set the RESTART flag if only the checkpoint is given.
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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.