import argparse def m_f_p_d(input_path, output_path, chain_list, position_list, specify_non_fixed): import glob import random import numpy as np import json import itertools with open(input_path.name, 'r') as json_file: json_list = list(json_file) fixed_list = [[int(item) for item in one.split()] for one in position_list.split(",")] global_designed_chain_list = [str(item) for item in chain_list.split()] my_dict = {} if not specify_non_fixed: for json_str in json_list: result = json.loads(json_str) all_chain_list = [item[-1:] for item in list(result) if item[:9]=='seq_chain'] fixed_position_dict = {} for i, chain in enumerate(global_designed_chain_list): fixed_position_dict[chain] = fixed_list[i] for chain in all_chain_list: if chain not in global_designed_chain_list: fixed_position_dict[chain] = [] my_dict[result['name']] = fixed_position_dict else: for json_str in json_list: result = json.loads(json_str) all_chain_list = [item[-1:] for item in list(result) if item[:9]=='seq_chain'] fixed_position_dict = {} for chain in all_chain_list: seq_length = len(result[f'seq_chain_{chain}']) all_residue_list = (np.arange(seq_length)+1).tolist() if chain not in global_designed_chain_list: fixed_position_dict[chain] = all_residue_list else: idx = np.argwhere(np.array(global_designed_chain_list) == chain)[0][0] fixed_position_dict[chain] = list(set(all_residue_list)-set(fixed_list[idx])) my_dict[result['name']] = fixed_position_dict with open(output_path, 'w') as f: f.write(json.dumps(my_dict) + '\n') return output_path #e.g. output #{"5TTA": {"A": [1, 2, 3, 7, 8, 9, 22, 25, 33], "B": []}, "3LIS": {"A": [], "B": []}} # if __name__ == "__main__": # argparser = argparse.ArgumentParser(formatter_class=argparse.ArgumentDefaultsHelpFormatter) # argparser.add_argument("--input_path", type=str, help="Path to the parsed PDBs") # argparser.add_argument("--output_path", type=str, help="Path to the output dictionary") # argparser.add_argument("--chain_list", type=str, default='', help="List of the chains that need to be fixed") # argparser.add_argument("--position_list", type=str, default='', help="Position lists, e.g. 11 12 14 18, 1 2 3 4 for first chain and the second chain") # argparser.add_argument("--specify_non_fixed", action="store_true", default=False, help="Allows specifying just residues that need to be designed (default: false)") # # args = argparser.parse_args() # main(args)