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.split_shape_data_file(args)

The “split” task.

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

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)

schrodinger.application.phase.packages.shape_screen_gpu_update.add_split_arguments(parser)

Adds arguments for splitting Shape data files.

Parameters:parser (argparse.ArgumentParser) – Argument parser
schrodinger.application.phase.packages.shape_screen_gpu_update.validate_split_args(args)

Validates “split” task command-line arguments.

Parameters:args (argparse.Namespace) – arguments to be validated
Returns:tuple of validation success, and error message
Return type:bool, str