schrodinger.application.phase.packages.shape_screen_gpu_update module¶

Module to merge or append Shape data files (.bin).

class schrodinger.application.phase.packages.shape_screen_gpu_update.ShapeDataUpdateDriver(args)¶

Bases: object

__init__(args)¶

Initializes the driver for mergeing or appending shape data file(s).

Parameters:	args (argparse.Namespace) – argument namespace with command line options

runMerge()¶: Merge or append Shape data files in self._infile to self._target_file.

schrodinger.application.phase.packages.shape_screen_gpu_update.add_merge_arguments(parser)¶

Adds arguments for merging Shape data file(s) to target Shape data file.

Parameters:	parser (argparse.ArgumentParser) – Argument parser object

schrodinger.application.phase.packages.shape_screen_gpu_update.validate_merge_args(args)¶

Validates meger/append task command-line specified arguments.

Parameters:	args (argparse.Namespace) – argument namespace with command line options
Returns:	tuple of validation success, and error message
Return type:	bool, str

schrodinger.application.phase.packages.shape_screen_gpu_update.validate_conformer_related_compatibility(meta1, meta2)¶

Validate the conformers related compatibilty of shape data file metadata.

Parameters:	meta1 (dict) – Validated shape data file metadata #1. meta2 (dict) – Validated shape data file metadata #2.
Returns:	Validation outcome and complain (if any).
Return type:	(bool, str)