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