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riopy.py
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riopy.py
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#!/usr/bin/env ccp4-python
from __future__ import print_function
import logging
logging.basicConfig(level=logging.INFO)
logger = logging.getLogger(__name__)
def main():
import argparse
parser = argparse.ArgumentParser()
parser.add_argument("--debug", default=False, action="store_true")
parser.add_argument("-c", "--cells", default=1, type=int)
parser.add_argument("-d", "--dist", default=1.5, type=float)
parser.add_argument("mtz")
parser.add_argument("target")
parser.add_argument("model")
args = parser.parse_args()
purge = True
if args.debug:
logger.setLevel(logging.DEBUG)
purge = False
from riopy.rio import Rio
r = Rio(args.mtz, args.target, args.model, purge=purge)
score = r.compute(max_dist=args.dist, ncells=args.cells)
logger.info("Overall RIO: %.3f", score.total)
logger.info("RIO model normalised: %.3f", score.norm_model)
logger.info("RIO target normalised: %.3f", score.norm_target)
if __name__ == "__main__":
main()