schrodinger.application.desmond.starter.ui.constant_ph module¶

Constant pH command line UI

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.desmond.starter.ui.constant_ph.Args(opt: argparse.Namespace)¶

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

property mode: schrodinger.application.desmond.constants.UiMode¶

validate() → List[str]¶

Validate the parameters for Constant pH command line UI

Returns: a list of error messages for invalid parameters

__init__(opt: argparse.Namespace)¶

Parameters: opt – Command line options with corresponding values.

copy_parser_attributes(opt: argparse.Namespace)¶: 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 this is a new job, automatically generate a job name.

set_mps_factor(val)¶: Set the mps oversubcription factor. If val is auto, the mps factor will be determined automatically. Otherwise it is set directly, and should have an int value. 0 is treated equivalently to the value 1.

schrodinger.application.desmond.starter.ui.constant_ph.ui(argv: List[str]) → schrodinger.application.desmond.starter.ui.constant_ph.Args¶: Parse the arguments and return an object containing the values.