#!/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.

import sys
from openeye import oechem
from openeye import oeomega


def main(argv=[__name__]):
    flipperOpts = oeomega.OEFlipperOptions()
    
    opts = oechem.OESimpleAppOptions(flipperOpts, "stereo_and_torsion", oechem.OEFileStringType_Mol, oechem.OEFileStringType_Mol)
    if oechem.OEConfigureOpts(opts, argv, False) == oechem.OEOptsConfigureStatus_Help:
        return 0

    flipperOpts.UpdateValues(opts)
    omega = oeomega.OEOmega()

    ifs = oechem.oemolistream()
    if not ifs.open(opts.GetInFile()):
        oechem.OEThrow.Fatal("Unable to open %s for reading" % opts.GetInFile())

    ofs = oechem.oemolostream()
    if not ofs.open(opts.GetOutFile()):
        oechem.OEThrow.Fatal("Unable to open %s for writing" % opts.GetOutFile())

    for mol in ifs.GetOEMols():
        oechem.OEThrow.Info("Title: %s" % mol.GetTitle())

        for enantiomer in oeomega.OEFlipper(mol.GetActive(), flipperOpts):
            fmol = oechem.OEMol(enantiomer)
            ret_code = omega.Build(fmol)
            if ret_code == oeomega.OEOmegaReturnCode_Success:
                oechem.OEWriteMolecule(ofs, fmol)
            else:
                oechem.OEThrow.Warning("%s: %s" %
                                       (fmol.GetTitle(), oeomega.OEGetOmegaError(ret_code)))

    return 0


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