Source code for

#!/usr/bin/env python3

"""Module containing the Box 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 Box(BiobbObject): """ | biobb_vs Box | This class sets the center and the size of a rectangular parallelepiped box around a set of residues or a pocket. | Sets the center and the size of a rectangular parallelepiped box around a set of residues from a given PDB or a pocket from a given PQR. Args: input_pdb_path (str): PDB file containing a selection of residue numbers or PQR file containing the pocket. File type: input. `Sample file <>`_. Accepted formats: pdb (edam:format_1476), pqr (edam:format_1476). output_pdb_path (str): PDB including the annotation of the box center and size as REMARKs. File type: output. `Sample file <>`_. Accepted formats: pdb (edam:format_1476). properties (dic - Python dictionary object containing the tool parameters, not input/output files): * **offset** (*float*) - (2.0) [0.1~1000|0.1] Extra distance (Angstroms) between the last residue atom and the box boundary. * **box_coordinates** (*bool*) - (False) Add box coordinates as 8 ATOM records. * **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 import box prop = { 'offset': 2, 'box_coordinates': True } box(input_pdb_path='/path/to/myPocket.pqr', output_pdb_path='/path/to/newBox.pdb', properties=prop) Info: * wrapped_software: * name: In house * license: Apache-2.0 * ontology: * name: EDAM * schema: """ def __init__(self, input_pdb_path, output_pdb_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_pdb_path": input_pdb_path }, "out": { "output_pdb_path": output_pdb_path } } # Properties specific for BB self.offset = float(properties.get('offset', 2.0)) self.box_coordinates = float(properties.get('box_coordinates', False)) = 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_pdb_path"] = check_input_path(self.io_dict["in"]["input_pdb_path"],"input_pdb_path", self.out_log, self.__class__.__name__) self.io_dict["out"]["output_pdb_path"] = check_output_path(self.io_dict["out"]["output_pdb_path"],"output_pdb_path", False, self.out_log, self.__class__.__name__)
[docs] @launchlogger def launch(self) -> int: """Execute the :class:`Box <>` 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() # check if cavity (pdb) or pocket (pqr) input_type = PurePath(self.io_dict["in"]["input_pdb_path"]).suffix.lstrip('.') if input_type == 'pdb': fu.log('Loading residue PDB selection from %s' % (self.io_dict["in"]["input_pdb_path"]), self.out_log, self.global_log) else: fu.log('Loading pocket PQR selection from %s' % (self.io_dict["in"]["input_pdb_path"]), self.out_log, self.global_log) # get input_pdb_path atoms coordinates selection_atoms_num = 0 x_coordslist = [] y_coordslist = [] z_coordslist = [] with open(self.io_dict["in"]["input_pdb_path"]) as infile: for line in infile: if line.startswith("HETATM") or line.startswith("ATOM"): x_coordslist.append(float(line[31:38].strip())) y_coordslist.append(float(line[39:46].strip())) z_coordslist.append(float(line[47:54].strip())) selection_atoms_num = selection_atoms_num + 1 ## Compute binding site box size # compute box center selection_box_center = [np.average(x_coordslist), np.average(y_coordslist), np.average(z_coordslist)] fu.log('Binding site center (Angstroms): %10.3f%10.3f%10.3f' % (selection_box_center[0],selection_box_center[1],selection_box_center[2]), self.out_log, self.global_log) # compute box size selection_coords_max = np.amax([x_coordslist, y_coordslist, z_coordslist],axis=1) selection_box_size = selection_coords_max - selection_box_center if self.offset: fu.log('Adding %.1f Angstroms offset' % (self.offset), self.out_log, self.global_log) selection_box_size = [c + self.offset for c in selection_box_size] fu.log('Binding site size (Angstroms): %10.3f%10.3f%10.3f' % (selection_box_size[0],selection_box_size[1],selection_box_size[2]), self.out_log, self.global_log) # compute volume vol = * 2**3 fu.log('Volume (cubic Angstroms): %.0f' % (vol), self.out_log, self.global_log) # add box details as PDB remarks remarks = "REMARK BOX CENTER:%10.3f%10.3f%10.3f" % (selection_box_center[0],selection_box_center[1],selection_box_center[2]) remarks += " SIZE:%10.3f%10.3f%10.3f" % (selection_box_size[0],selection_box_size[1],selection_box_size[2]) selection_box_coords_txt = "" # add (optional) box coordinates as 8 ATOM records if self.box_coordinates: fu.log('Adding box coordinates', self.out_log, self.global_log) selection_box_coords_txt = get_box_coordinates(selection_box_center,selection_box_size) with open(self.io_dict["out"]["output_pdb_path"], 'w') as f:, 0) f.write(remarks.rstrip('\r\n') + '\n' + selection_box_coords_txt) fu.log('Saving output PDB file (with box setting annotations): %s' % (self.io_dict["out"]["output_pdb_path"]), self.out_log, self.global_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 box(input_pdb_path: str, output_pdb_path: str, properties: dict = None, **kwargs) -> int: """Execute the :class:`Box <>` class and execute the :meth:`launch() <>` method.""" return Box(input_pdb_path=input_pdb_path, output_pdb_path=output_pdb_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="Sets the center and the size of a rectangular parallelepiped box around a set of residues from a given PDB or a pocket from a given PQR.", 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_pdb_path', required=True, help='PDB file containing a selection of residue numbers or PQR file containing the pocket. Accepted formats: pdb, pqr.') required_args.add_argument('--output_pdb_path', required=True, help='PDB including the annotation of the box center and size as REMARKs. Accepted formats: pdb.') args = parser.parse_args() args.config = args.config or "{}" properties = settings.ConfReader(config=args.config).get_prop_dic() # Specific call of each building block box(input_pdb_path=args.input_pdb_path, output_pdb_path=args.output_pdb_path, properties=properties)
if __name__ == '__main__': main()