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)[source]¶

Bases: object

__init__(args)[source]¶

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

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

runMerge()[source]¶: 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)[source]¶

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)[source]¶

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

schrodinger.application.phase.packages.shape_screen_gpu_update.validate_merge_args(args)[source]¶

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)[source]¶

Validate the conformers related compatibilty of shape data file metadata.

Parameters

Returns

Validation outcome and complain (if any).

Return type

(bool, str)

schrodinger.application.phase.packages.shape_screen_gpu_update.add_split_arguments(parser)[source]¶

Adds arguments for splitting Shape data files.

schrodinger.application.phase.packages.shape_screen_gpu_update.validate_split_args(args)[source]¶

Validates “split” task command-line arguments.