schrodinger.application.desmond.starter.ui.fep_absolute_binding module¶
Absolute binding FEP command line UI
Copyright Schrodinger, LLC. All rights reserved.
- class schrodinger.application.desmond.starter.ui.fep_absolute_binding.Args(opt: argparse.Namespace)¶
Bases:
schrodinger.application.desmond.starter.ui.cmdline.FepArgs
- PROGRAM_NAME: str = 'Absolute Binding FEP'¶
- copy_parser_attributes(opt: argparse.Namespace)¶
Copy parser options (e.g: time, buffer, …) from
opt
toself
. Subclass needs to call this method in __init__
- validate() List[str] ¶
Validate the parameters for Absolute Binding FEP command line UI
- Returns
a list of error messages for invalid parameters
- get_time_for_leg(leg_type: str) Optional[float] ¶
Get simulation time for FEP leg. Implemented in subclasses of FepArgs.
- schrodinger.application.desmond.starter.ui.fep_absolute_binding.get_abfep_options() List[schrodinger.application.desmond.starter.ui.cmdline.Option] ¶
Return a list of options for Absolute Binding FEP
- Returns
list of ABFEP options
- schrodinger.application.desmond.starter.ui.fep_absolute_binding.get_abfep_args_instance(argv: List[str]) schrodinger.application.desmond.starter.ui.fep_absolute_binding.Args ¶
Parse the arguments and return an Args object containing the values.
- Parameters
argv – List of command line strings
- Returns
Args instance that stores parsed Absolute Binding FEP options
- schrodinger.application.desmond.starter.ui.fep_absolute_binding.ui(argv: List[str]) schrodinger.application.desmond.starter.ui.fep_absolute_binding.Args ¶
Parse, validate arguments and return an Args object containing the values.
- Parameters
argv – List of command line strings
- Returns
validated Args instance that stores parsed Absolute Binding FEP options