indexes.py

#!/usr/bin/env python

from __future__ import print_function
import IMP.multifit
from IMP import OptionParser

__doc__ = "Generate indexes of fitting solutions."

def parse_args():
    usage = """%prog [options] <assembly name> <assembly input> <number of fits> <indexes filename>

Generate indexes of fitting solutions.
"""
    parser = OptionParser(usage)
    options, args = parser.parse_args()
    if len(args) != 4:
        parser.error("incorrect number of arguments")
    return options, args


def run(assembly_name, asmb_fn, num_fits, mapping_fn=""):
    IMP.set_log_level(IMP.WARNING)
    asmb_input = IMP.multifit.read_settings(asmb_fn)
    asmb_input.set_was_used(True)
    ap_em_fn = asmb_input.get_assembly_header().get_coarse_over_sampled_ap_fn()
    if mapping_fn == "":
        mapping_fn = assembly_name + ".indexes.mapping.input"
    mapping_data = open(mapping_fn, "w")
    mapping_data.write("|anchors|" + ap_em_fn + "|\n")
    for i in range(asmb_input.get_number_of_component_headers()):
        name = asmb_input.get_component_header(i).get_name()
        trans_fn = asmb_input.get_component_header(i).get_transformations_fn()
        fits = IMP.multifit.read_fitting_solutions(trans_fn)
        print("number of fits for component", i, "is", len(fits), trans_fn)
        index_fn = assembly_name + "." + name + ".fit.indexes.txt"
        indexes = []
        for i in range(min(num_fits, len(fits))):
            indexes.append([i])
        IMP.multifit.write_paths(indexes, index_fn)
        mapping_data.write("|protein|" + name +
                           "|" + index_fn + "|\n")
    mapping_data.close()


def main():
    options, args = parse_args()
    asmb_name = args[0]
    asmb_input = args[1]
    max_fits = int(args[2])
    mapping_fn = args[3]
    run(asmb_name, asmb_input, max_fits, mapping_fn)

if __name__ == "__main__":
    main()