schrodinger.application.phase.packages.shape_screen_gpu_update module¶
Module to merge or append Shape data files (.bin).
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class
schrodinger.application.phase.packages.shape_screen_gpu_update.
ShapeDataUpdateDriver
(args)¶ Bases:
object
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__init__
(args)¶ Initializes the driver for mergeing or appending shape data file(s).
Parameters: args (argparse.Namespace) – argument namespace with command line options
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runMerge
()¶ Merge or append Shape data files in self._infile to self._target_file.
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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
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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
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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)
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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
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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