def main( args ):
print print_args( args )
wts = Weights( args.density_score_wt, args.overlap_score_wt, args.closab_score_wt, args.clash_score_wt )
scorefxn = ScoreFunction( args.density_scorefile, args.overlap_scorefile, args.nonoverlap_scorefile, wts, args.null_frag_score )
pose = Pose() # empty pose
pose.initialization( scorefxn._density_score_dict ) # default initialize by random
temp = args.temperature
mc = MonteCarlo( scorefxn, temp )
for each_round in range( 1, args.round+1 ):
mc.apply( pose, args.steps )
pose.show_state( temp )
temp -= round( temp*0.1, 2 )
if temp <= 0: break
mc.set_temperature( temp )
pose.dump_pickle()
parser.add_argument("--nstruct", default=1, type=int, help="default=1")
# simulated annealing options
parser.add_argument("--starting_temperature", default=1000, type=float, help="default=1.0")
parser.add_argument("--cooling_rate", default=0.1, type=float, help="default=0.1")
parser.add_argument("--steps_per_temp", default=1000, type=int, help="default=1000")
parser.add_argument("--quench", action="store_true", default=False, help="default=False")
parser.add_argument("--initialization", default="random", choices=["random", "lowdens", "lowrmsd" ], type=str, help="")
# multi thread
parser.add_argument("--multiprocessor", action="store_true", default=False, help="")
parser.add_argument("--nprocs", type=int, help="numbers of CPUs you are going to use, default=20")
args = parser.parse_args()
print print_args( args )
wts = Weights( args.density_score_wt, args.overlap_score_wt, args.closab_score_wt, args.clash_score_wt )
scoretable = ScoreTable( args.selected_frags_path )
scoretable.score_files_reader( args.density_scorefile, args.overlap_scorefile, args.nonoverlap_scorefile )
scorefxn = ScoreFunction( scoretable, wts, args.null_frag_score )
if args.multiprocessor:
if not args.nprocs: n_procs = processors_availabilty( total_processors() )
else: n_procs = args.nprocs
to_pass = [ ( scorefxn, args, runid ) for runid in range( args.nstruct ) ]
myPool = Pool( processes = n_procs )
myResults = myPool.map_async( run_annealer, to_pass )