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

cansmi.cpp - OBDescriptor class accessing Canonical SMILES

Copyright (C) 2009 by Chris Morley

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/oberror.h>

#include <openbabel/tokenst.h>

#include <openbabel/obconversion.h>

#include <openbabel/descriptor.h>

using namespace std;

namespace OpenBabel

{

class CanSmiles : public OBDescriptor

{

public:

  CanSmiles(const char* ID, bool noStereo) : OBDescriptor(ID), _noStereo(noStereo){};

  const char* Description() override

  {

    return _noStereo ? "Canonical SMILES without isotopes or stereo" : "Canonical SMILES";

  };

  bool Compare(OBBase* pOb, istream& optionText, bool noEval, string* param = nullptr) override;

  double GetStringValue(OBBase* pOb, std::string& svalue, std::string* = nullptr) override;

private:

  bool _noStereo;

};

bool CanSmiles::Compare(OBBase* pOb, istream& optionText, bool noEval, string* param)

{

  string can;

  GetStringValue(pOb, can);

  return CompareStringWithFilter(optionText, can, noEval);

}

double CanSmiles::GetStringValue(OBBase* pOb, std::string& svalue, std::string*)

{

  OBConversion conv;

  conv.AddOption("n"); //no name

  if(_noStereo)

    conv.AddOption("i");

  if(conv.SetOutFormat("can"))

    svalue = conv.WriteString(pOb);

  else

    obErrorLog.ThrowError(__FUNCTION__, "SmilesFormat is not loaded" , obError);

  Trim(svalue);

  return std::numeric_limits<double>::quiet_NaN();

}

//Make a global instance

CanSmiles theCanSmiles("cansmi", false);

CanSmiles theCanSmilesNS("cansmiNS", true);

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

} //namespace