abrmsd

#!/usr/bin/env python 
from ab_rmsd import calc_ab_rmsd
import argparse
from argparse import RawTextHelpFormatter
from typing import Dict
# two example pdb files are provided in the `example` folder.

BANNER = """    _    _       ____  __  __ ____  ____  
   / \  | |__   |  _ \|  \/  / ___||  _ \ 
  / _ \ | '_ \  | |_) | |\/| \___ \| | | |
 / ___ \| |_) | |  _ <| |  | |___) | |_| |
/_/   \_\_.__/  |_| \_\_|  |_|____/|____/ 
"""

def get_args():
    parser = argparse.ArgumentParser(
        description=f"{BANNER}\nCompute the root-mean-square deviation of antibody structure",
        formatter_class=RawTextHelpFormatter
    )
    parser.add_argument('--pred', help='predicted antibody structrue')
    parser.add_argument('--native', help='native antibody structure')
    parser.add_argument('--verbose', help='Print logo banner', action="store_true")
    args = parser.parse_args()
    return args

def format_output(rmsd: Dict, v=False):
    """format nice cmd output

    Args:
        rmsd (Dict): _description_
    """
    if v:
        print(BANNER)
    print(">>> Result")
    print("Frag    RMSD(Å)")
    for k, v in rmsd.items():
        print('{:5s}\t{:.4f}'.format(k, v.item()))
    print(">>> End")

if __name__ == '__main__':
    args = get_args()
    native = args.native
    pred = args.pred
    rmsd = calc_ab_rmsd(native,pred)
    format_output(rmsd, args.verbose)