#!/usr/bin/env python
# (C) 2022 Cadence Design Systems, Inc. (Cadence) 
# All rights reserved.
# TERMS FOR USE OF SAMPLE CODE The software below ("Sample Code") is
# provided to current licensees or subscribers of Cadence products or
# SaaS offerings (each a "Customer").
# Customer is hereby permitted to use, copy, and modify the Sample Code,
# subject to these terms. Cadence 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 Cadence 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 Cadence be
# liable for any damages or liability in connection with the Sample Code
# or its use.

import sys
from openeye import oechem

def main(argv=[__name__]):
         
    if len(argv) != 3:
        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])

    ofs = oechem.oemolostream()
    if not ofs.open(argv[2]):
        oechem.OEThrow.Fatal("Unable to open %s for writing" % argv[2])
    
    for mol in ifs.GetOEMols():
        molSty = oechem.OE3DMolStyle()
        protCol = oechem.OEMolStyleColorer(oechem.OEAtomColorScheme_Residue)
        atomCol = oechem.OEMolStyleColorer(oechem.OEAtomColorScheme_Element, oechem.OEWhite)
        atomCol.AddColor(6, oechem.OEGreen)
        atomCol.AddColor(7, oechem.OERed)
        atomCol.AddColor(8, oechem.OEBlue)
        

        molSty.SetAtomColorer(atomCol)
        molSty.SetProteinColorer(protCol)
        molSty.SetProteinStyle(oechem.OEProteinStyle_Ribbons)
        molSty.SetAtomLabelType(oechem.OEAtomLabelScheme_Element)
        molSty.SetAtomStyle(oechem.OEAtomStyle_BallAndStick)
        molSty.SetHydrogenVisibility(oechem.OEHydrogenVisibility_Polar)
        molSty.SetInteractionStyle(oechem.OEInteractionStyle_IntermolecularHBonds)

        oechem.OESetStyle(mol, molSty)

        if not oechem.OEHasStyle(mol):
            oechem.OEThrow.Fatal("OE3DMolStyle was not applied to the OEMol")

        oechem.OEWriteMolecule(ofs, mol)
        

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