runDP.py

import os
import subprocess
import sys
from paths import *
from tqdm import tqdm

if len(sys.argv) < 2:
    print("Usage: python getDP.py <pdb>")
    sys.exit(1)

pdb = sys.argv[1].upper()
directory = f"/home/tiburon/Desktop/ROT4/CSPRank_ES_Processing/PDB_FILES/{pdb}_RPF/"

# check to see if we have a conversion to RPF format (single chain, correct residue numbering)
if not os.path.exists(f"/home/tiburon/Desktop/ROT4/CSPRank_ES_Processing/PDB_FILES/{pdb}_RPF/"):
    os.makedirs(f"/home/tiburon/Desktop/ROT4/CSPRank_ES_Processing/PDB_FILES/{pdb}_RPF/")
    print("RUN one_chain.py")
    raise

for root, dirs, files in os.walk(directory):  
    for filename in tqdm(files):
        print(filename)
        if not os.path.exists(f"/home/tiburon/Desktop/ROT4/CSPRank_ES_Processing/RPF_AFS/{pdb}/"):
            os.makedirs(f"/home/tiburon/Desktop/ROT4/CSPRank_ES_Processing/RPF_AFS/{pdb}/")
        fn = os.path.abspath(os.path.join(root, filename))
        cmd = f"/home/tiburon/Desktop/ASDP_public-main/ASDP_develop-2.2-alpha/bin/asdp -c /home/tiburon/Desktop/ROT4/CSPRank_ES_Processing/RPF_AFS/control_{pdb.lower()} -o /home/tiburon/Desktop/ROT4/CSPRank_ES_Processing/RPF_AFS/{pdb}/" + filename + " -q " + fn
        print(cmd)
        subprocess.call([cmd], shell = True)
    raise