#!/usr/bin/env python3

import glob
import os

from auto_namd_python.job import get_next_job, get_jobs_from_path, create_job_instances
from auto_namd_python.simulate import Simulate
from auto_namd_python.functions import abs_path, parser


def main(jobs_path, ffs_path, steps, namdbin, params):

    jobs_path = abs_path(jobs_path)
    job_dirs_l = get_jobs_from_path(jobs_path)
    jobs = create_job_instances(job_dirs_l)
    job = get_next_job(jobs)
    job.prepare_sim(ffs_path, steps)
    job.info()
    Simulate(job, namdbin, params)


if __name__ == '__main__':

    args = parser()

    if args.jobs_path is not None and os.path.isdir(args.jobs_path):
        jobs_path = args.jobs_path
    else:
        jobs_path = '/home/bryan/MD/CFTR/4-jobs'

    if args.namd_params is not None:
        params = args.namd_params
    else:
        params = '+p7'

    main(jobs_path=jobs_path,
         ffs_path='/home/bryan/MD/CFTR/0-forcefields',
         steps=1000000,
         namdbin='/home/bryan/bin/namd2',
         params=params)