to use GetRandomConfs.py""")
parser.add_argument('project')
parser.add_argument('assignments', default='Data/Assignments.Fixed.h5')
parser.add_argument(
'conformations_per_state',
default=5,
type=int,
help='Number of conformations to sample from each state')
parser.add_argument(
'states',
nargs='+',
type=int,
help='''Which states to sample from. Pass a list of integers, separated
by whitespace. To specify ALL of the states (Although the script GetRandomConfs.py
is more efficient for this purpose), pass the integer -1.''')
parser.add_argument('output_dir', default='PDBs')
args = parser.parse_args()
if -1 in args.states:
logger.info("Ripping PDBs for all states")
args.states = 'all'
try:
assignments = io.loadh(args.assignments, 'arr_0')
except KeyError:
assignments = io.loadh(args.assignments, 'Data')
project = Project.load_from(args.project)
run(project, assignments, args.conformations_per_state, args.states,
args.output_dir)
