Source code for utils.extract_model_pdbqt

#!/usr/bin/env python3

"""Module containing the ExtractModelPDBQT class and the command line interface."""
import argparse
from biobb_common.generic.biobb_object import BiobbObject
from biobb_common.configuration import  settings
from import file_utils as fu
from import launchlogger
from biobb_vs.utils.common import *

[docs]class ExtractModelPDBQT(BiobbObject): """ | biobb_vs ExtractModelPDBQT | Extracts a model from a PDBQT file with several models. Args: input_pdbqt_path (str): Input PDBQT file. File type: input. `Sample file <>`_. Accepted formats: pdbqt (edam:format_1476). output_pdbqt_path (str): Output PDBQT file. File type: output. `Sample file <>`_. Accepted formats: pdbqt (edam:format_1476). properties (dic - Python dictionary object containing the tool parameters, not input/output files): * **model** (*int*) - (1) [0~1000|1] Model number to extract from input_pdbqt_path. * **remove_tmp** (*bool*) - (True) [WF property] Remove temporal files. * **restart** (*bool*) - (False) [WF property] Do not execute if output files exist. Examples: This is a use example of how to use the building block from Python:: from biobb_vs.utils.extract_model_pdbqt import extract_model_pdbqt prop = { 'model': 1 } extract_model_pdbqt(input_pdbqt_path='/path/to/myStructure.pdbqt', output_pdbqt_path='/path/to/newStructure.pdbqt', properties=prop) Info: * wrapped_software: * name: In house using Biopython * version: >=1.76 * license: Apache-2.0 * ontology: * name: EDAM * schema: """ def __init__(self, input_pdbqt_path, output_pdbqt_path, properties=None, **kwargs) -> None: properties = properties or {} # Call parent class constructor super().__init__(properties) self.locals_var_dict = locals().copy() # Input/Output files self.io_dict = { "in": { "input_pdbqt_path": input_pdbqt_path }, "out": { "output_pdbqt_path": output_pdbqt_path } } # Properties specific for BB self.model = properties.get('model', 1) = properties # Check the properties self.check_properties(properties) self.check_arguments()
[docs] def check_data_params(self, out_log, err_log): """ Checks all the input/output paths and parameters """ self.io_dict["in"]["input_pdbqt_path"] = check_input_path(self.io_dict["in"]["input_pdbqt_path"],"input_pdbqt_path", out_log, self.__class__.__name__) self.io_dict["out"]["output_pdbqt_path"] = check_output_path(self.io_dict["out"]["output_pdbqt_path"],"output_pdbqt_path", False, out_log, self.__class__.__name__)
[docs] @launchlogger def launch(self) -> int: """Execute the :class:`ExtractModelPDBQT <utils.extract_model_pdbqt.ExtractModelPDBQT>` utils.extract_model_pdbqt.ExtractModelPDBQT object.""" # check input/output paths and parameters self.check_data_params(self.out_log, self.err_log) # Setup Biobb if self.check_restart(): return 0 self.stage_files() if self.restart: output_file_list = [self.io_dict["out"]["output_pdbqt_path"]] if fu.check_complete_files(output_file_list): fu.log('Restart is enabled, this step: %s will the skipped' % self.step, self.out_log, self.global_log) return 0 structure_name = PurePath(self.io_dict["in"]["input_pdbqt_path"]).name parser = Bio.PDB.PDBParser(QUIET = True) structPDB = parser.get_structure(structure_name, self.io_dict["in"]["input_pdbqt_path"]) models = [] for model in structPDB.get_models(): models.append( + 1) if not self.model in models: fu.log(self.__class__.__name__ + ': Selected model %d not found in %s structure.' % (self.model, self.io_dict["in"]["input_pdbqt_path"]), self.out_log) raise SystemExit(self.__class__.__name__ + ': Selected model %d not found in %s structure.' % (self.model, self.io_dict["in"]["input_pdbqt_path"])) save = False lines = 0 with open(self.io_dict["in"]["input_pdbqt_path"], "r") as input_pdb, open(self.io_dict["out"]["output_pdbqt_path"], "w") as output_pdb: for line in input_pdb: if line.startswith('MODEL') and line.split()[1] == str(self.model): save = True if line.startswith('ENDMDL'): save = False if save and not line.startswith('MODEL'): lines = lines + 1 output_pdb.write(line) fu.log('Saving model %d to %s' % (self.model, self.io_dict["out"]["output_pdbqt_path"]), self.out_log) # Copy files to host self.copy_to_host() self.tmp_files.extend([ self.stage_io_dict.get("unique_dir") ]) self.remove_tmp_files() self.check_arguments(output_files_created=True, raise_exception=False) return 0
[docs]def extract_model_pdbqt(input_pdbqt_path: str, output_pdbqt_path: str, properties: dict = None, **kwargs) -> int: """Execute the :class:`ExtractModelPDBQT <utils.extract_model_pdbqt.ExtractModelPDBQT>` class and execute the :meth:`launch() <utils.extract_model_pdbqt.ExtractModelPDBQT.launch>` method.""" return ExtractModelPDBQT(input_pdbqt_path=input_pdbqt_path, output_pdbqt_path=output_pdbqt_path, properties=properties, **kwargs).launch()
[docs]def main(): """Command line execution of this building block. Please check the command line documentation.""" parser = argparse.ArgumentParser(description="Extracts a model from a PDBQT file with several models.", formatter_class=lambda prog: argparse.RawTextHelpFormatter(prog, width=99999)) parser.add_argument('--config', required=False, help='Configuration file') # Specific args of each building block required_args = parser.add_argument_group('required arguments') required_args.add_argument('--input_pdbqt_path', required=True, help='Input PDBQT file. Accepted formats: pdbqt.') required_args.add_argument('--output_pdbqt_path', required=True, help='Output PDBQT file. Accepted formats: pdbqt.') args = parser.parse_args() args.config = args.config or "{}" properties = settings.ConfReader(config=args.config).get_prop_dic() # Specific call of each building block extract_model_pdbqt(input_pdbqt_path=args.input_pdbqt_path, output_pdbqt_path=args.output_pdbqt_path, properties=properties)
if __name__ == '__main__': main()