#!/opt/conda/conda-bld/gromacs_py_1619210580721/_h_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_pl/bin/python

__author__ = "Samuel Murail"


from gromacs_py import gmx
import argparse


def parser_input():

    # Parse arguments :
    parser = argparse.ArgumentParser(description="Simulation production")
    parser.add_argument('-f', action="store", dest="f",
                        help='Input PDB file', type=str,
                        required=True)
    parser.add_argument('-p', action="store", dest="p",
                        help='Topologie in gromacs format .top',
                        type=str, required=True)
    parser.add_argument('-o', action="store", dest="o",
                        help='Output Directory',
                        type=str,
                        required=True)
    parser.add_argument('-n', action="store", dest="name",
                        help='Output file name',
                        type=str,
                        required=True)
    parser.add_argument('-time', action="store", dest="time",
                        help='Production time, default=10',
                        type=float, default=10)
    parser.add_argument('-dt', action="store", dest="dt",
                        help='Equilibration  dt, default=0.002 (2 fs)',
                        type=float, default=0.002)
    parser.add_argument('-maxwarn', action="store", dest="maxwarn",
                        help='Total number of warnings allowed for the '
                        'equilibration,'
                        ' default=0',
                        type=int, default=0)
    parser.add_argument('-nt', action="store", dest="nt",
                        help='Total number of threads to start, default=0',
                        type=float, default=0)
    parser.add_argument('-ntmpi', action="store", dest="ntmpi",
                        help='Number of thread-MPI threads to start, '
                        'default=0',
                        type=float, default=0)
    parser.add_argument('-gpu_id', action="store", dest="gpuid",
                        help='List of GPU device id-s to use, default=\"\" ',
                        default="None")
    return(parser)


if __name__ == "__main__":

    parser = parser_input()
    args = parser.parse_args()

    dt = args.dt
    nsteps = 1000 * args.time / dt
    maxwarn = args.maxwarn

    sys_prod = gmx.GmxSys(name=args.name, coor_file=args.f, top_file=args.p)
    sys_prod.nt = args.nt
    sys_prod.ntmpi = args.ntmpi
    if args.gpuid != "None":
        sys_prod.gpu_id = args.gpuid

    sys_prod.production(out_folder=args.o, name=args.name, nsteps=nsteps,
                        dt=args.dt, maxwarn=maxwarn)

    print("\n\nProductuion was sucessfull \n\tProduction directory :\t"
          + args.o)

    sys_prod.display()
