#!/usr/bin/env python
# (C) 2017 OpenEye Scientific Software Inc. All rights reserved.
#
# TERMS FOR USE OF SAMPLE CODE The software below ("Sample Code") is
# provided to current licensees or subscribers of OpenEye products or
# SaaS offerings (each a "Customer").
# Customer is hereby permitted to use, copy, and modify the Sample Code,
# subject to these terms. OpenEye claims no rights to Customer's
# modifications. Modification of Sample Code is at Customer's sole and
# exclusive risk. Sample Code may require Customer to have a then
# current license or subscription to the applicable OpenEye offering.
# THE SAMPLE CODE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
# EXPRESS OR IMPLIED.  OPENEYE DISCLAIMS ALL WARRANTIES, INCLUDING, BUT
# NOT LIMITED TO, WARRANTIES OF MERCHANTABILITY, FITNESS FOR A
# PARTICULAR PURPOSE AND NONINFRINGEMENT. In no event shall OpenEye be
# liable for any damages or liability in connection with the Sample Code
# or its use.

#############################################################################
# Counts the number of rotatable bonds in the input compound file and
# outputs the maximum number of rotamers and the rotomer distribution
#############################################################################
import sys
from openeye import oechem


def CountRotors(ifs):
    rotcounts = []
    for mol in ifs.GetOEMols():
        nrots = oechem.OECount(mol, oechem.OEIsRotor())
        while nrots >= len(rotcounts):
            rotcounts.append(0)
        rotcounts[nrots] += 1

    print("Max rotors:", len(rotcounts) - 1)
    print("Rotorcount distribution:")

    for rots, numrot in enumerate(rotcounts):
        print("\t%d:\t%d" % (rots, numrot))


def main(argv=[__name__]):
    if len(argv) != 2:
        oechem.OEThrow.Usage("%s <infile>" % argv[0])

    ifs = oechem.oemolistream()
    if not ifs.open(argv[1]):
        oechem.OEThrow.Fatal("Unable to open %s for reading" % argv[1])

    CountRotors(ifs)


if __name__ == "__main__":
    sys.exit(main(sys.argv))