#!/usr/bin/env python3

from auto_namd.functions import *
from auto_namd.job import get_next_job


def main(**kwargs):

    while True:
        job = get_next_job(kwargs['jobs_path'])
        job.simulate(kwargs['ffs_path'], kwargs['steps'], kwargs['namdbin'], kwargs['params'])


if __name__ == '__main__':

    # Defaults
    args = {
        'jobs_path': ['/home/bryan/MD/CFTR/4-jobs', 'Number of timesteps to run'],
        'ffs_path': ['/home/bryan/MD/CFTR/0-forcefields', 'Location of the forcefield files'],
        'steps': [1000000, 'Number of timesteps to run the simulation'],
        'namdbin': ['namd2', 'Location of the namd2 executable'],
        'params': [f'+p{os.cpu_count() - 1}', 'Optional namd parameters']
    }

    # Override defaults with user input
    args = sim_parser(args)
    main(**args)