//
//  Copyright (C) 2015 Greg Landrum
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
//

// std bits
#include <iostream>

// RD bits
#include <GraphMol/RDKitBase.h>
#include "GasteigerCharges.h"
#include "GasteigerParams.h"

#include <GraphMol/SmilesParse/SmilesParse.h>

using namespace RDKit;

void testGitHubIssue485(){
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "    Test GitHub issue 485: Gasteiger charge calculation fails with hexavalent sulfur" << std::endl;

  {
    std::string smi="CC.S(F)(F)(F)(F)(F)F";
    ROMol *mol = SmilesToMol(smi);
    std::vector<double> charges(mol->getNumAtoms(),0);
    computeGasteigerCharges(*mol,charges,12,true);
    TEST_ASSERT(charges[0]==charges[0]); // test for nan
    TEST_ASSERT(charges[2]==charges[2]); // test for nan
    
    delete mol;
  }
  {
    std::string smi="CCS(F)(F)(F)(F)F";
    ROMol *mol = SmilesToMol(smi);
    std::vector<double> charges(mol->getNumAtoms(),0);
    computeGasteigerCharges(*mol,charges,12,true);
    TEST_ASSERT(charges[0]==charges[0]); // test for nan
    TEST_ASSERT(charges[2]==charges[2]); // test for nan
    
    delete mol;
  }
  BOOST_LOG(rdErrorLog) << "  done" << std::endl;
}



int main(int argc,char *argv[])
{
  testGitHubIssue485();
  return 0;
}

  
