/**********************************************************************

partialcharges.cpp - The option --partialcharges (type) adds charges using different models

Copyright(C) 2010 by Geoffrey R. Hutchison

This file is part of the Open Babel project.

For more information, see <http://openbabel.org/>

This program is free software; you can redistribute it and/or modify

it under the terms of the GNU General Public License as published by

the Free Software Foundation version 2 of the License.

This program is distributed in the hope that it will be useful,

but WITHOUT ANY WARRANTY; without even the implied warranty of

MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the

GNU General Public License for more details.

***********************************************************************/

#include <openbabel/babelconfig.h>

#include<openbabel/op.h>

#include<openbabel/mol.h>

#include <openbabel/atom.h>

#include <openbabel/obiter.h>

#include<openbabel/chargemodel.h>

#include <openbabel/obconversion.h>

#include <cstring>

namespace OpenBabel

{

class OpPartialCharge : public OBOp

{

public:

  OpPartialCharge(const char* ID) : OBOp(ID, false) {

    OBConversion::RegisterOptionParam(ID, nullptr, 1, OBConversion::GENOPTIONS);

  }

  const char* Description() override { return "<method> Calculate partial charges by specified method"; }

  bool WorksWith(OBBase* pOb) const override { return dynamic_cast<OBMol*>(pOb) != nullptr; }

  bool Do(OBBase* pOb, const char* OptionText=nullptr, OpMap* pOptions=nullptr,

      OBConversion* pConv=nullptr) override;

  OBChargeModel *_pChargeModel;

};

/////////////////////////////////////////////////////////////////

OpPartialCharge theOpPartialCharge("partialcharge"); //Global instance

/////////////////////////////////////////////////////////////////

bool OpPartialCharge::Do(OBBase* pOb, const char* OptionText, OpMap* pmap, OBConversion* pConv)

{

  char *arg = nullptr;

  const char *tok1= nullptr;

  const char *tok2= nullptr;

  OpMap::const_iterator iter;

  OBMol* pmol = dynamic_cast<OBMol*>(pOb);

  bool print = false;

  if(!pmol)

    return false;

  iter = pmap->find("print");

  if(iter!=pmap->end())

    print=true;

  if( OptionText ) {

    arg = strdup( OptionText );

    tok1 = strtok( arg, ":" );

    tok2 = strtok( nullptr, "\0" );

  }

  else {

    tok1 = OptionText;

  }

  _pChargeModel = OBChargeModel::FindType(tok1);

  if(!_pChargeModel)

    {

      obErrorLog.ThrowError(__FUNCTION__,

                            std::string("Unknown charge model ") + tok1, obError, onceOnly);

      return false;

    }

  bool success = _pChargeModel->ComputeCharges(*pmol, tok2);

  if (print) {

    // print them on stdout

    FOR_ATOMS_OF_MOL(atom, pmol) {

      std::cout << atom->GetPartialCharge() << '\n';

    }

    std::cout << std::endl; // extra blank and flush the stream

  }

  return success;

}

}//namespace