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import argparse
def main(args):
import glob
import random
import numpy as np
import json
import itertools
with open(args.input_path, 'r') as json_file:
json_list = list(json_file)
fixed_list = [[int(item) for item in one.split()] for one in args.position_list.split(",")]
global_designed_chain_list = [str(item) for item in args.chain_list.split()]
my_dict = {}
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
with open(args.output_path, 'w') as f:
f.write(json.dumps(my_dict) + '\n')
#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")
args = argparser.parse_args()
main(args)
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